! 2011-10-13 SMS: ver 1.1 corrected error in alkanes and their related species ! which were set as linear species "1" when in fact they are non-linear "2". ! We acknowledge the assistance of Nicole Labbe and Phil Westmoreland for pointing out this error. !S.M. Sarathy, M. Mehl, C. K. Westbrook, W. J. Pitz,C. Togbe, P. Dagaut, H. Wang, M.A. Oehlschlaeger, U. Niemann, K. Seshadri,P.S. Veloo, C. Ji, F.N. Egolfopoulos, T. Lu !Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20 ! Combustion and Flame 2011 ! ! ! ar 0 136.500 3.330 0.000 0.000 0.000 rr 0 136.500 3.330 0.000 0.000 0.000 as 0 1045.500 4.580 0.000 0.000 0.000 ! mec ash 1 199.300 4.215 0.000 0.000 1.000 ! mec ash2 2 229.600 4.180 0.000 0.000 1.000 ! mec c 0 71.400 3.298 0.000 0.000 0.000 ! * c2 1 97.530 3.621 0.000 1.760 4.000 c2o 1 232.400 3.828 0.000 0.000 1.000 ! * cn2 1 232.400 3.828 0.000 0.000 1.000 ! ois c2h 1 265.300 3.721 0.000 0.000 2.500 ! nmm c2h2 1 221.4 4.078 0.000 0.000 2.500 !L-J from Mourits 1977 (Mani 2010) c2h2oh 2 224.700 4.162 0.000 0.000 1.000 ! * c2h3 2 221.4 4.078 0.000 0.000 2.500 !L-J from Mourits 1977 (Mani 2010) c2h4 2 225.6 4.155 0.000 0.000 1.500 !!L-J from Mourits 1977 (Mani 2010) c2h5 2 225.6 4.155 0.000 0.000 1.500 !!L-J from Mourits 1977 (Mani 2010) c2h5oh 2 470.600 4.410 0.000 0.000 1.500 ! nmm ch3och3 2 395.0 4.037 1.3 0.0 1.0 ! sve,rpd ch3och2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o2h 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 o2ch2och2o2h 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ho2ch2ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 och2ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 hoch2oco 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3oco 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch2ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 hoch2o 2 470.600 4.410 0.000 0.000 1.500 ! wjp hoch2o2 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh hoch2o2h 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh och2o2h 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh ch2o2h 2 481.800 3.626 0.000 0.000 1.000 ! ch3ooh c2h4o2h 2 470.600 4.410 0.000 0.000 1.500 ! wjp o2c2h4o2h 2 470.600 4.410 0.000 0.000 1.500 ! wjp c2h5o2 2 470.600 4.410 0.000 0.000 1.500 ! wjp c2h5o2h 2 470.600 4.410 0.000 0.000 1.500 ! wjp o2c2h4oh 2 523.2 5.664 1.7 0.0 1.0 ! wjp c2h4o1,2 2 387.3 4.349 0.000 0.000 1.500 ! wjp c2h5o 2 470.600 4.410 0.000 0.000 1.500 ! nmm pc2h4oh 2 470.600 4.410 0.000 0.000 1.500 ! nmm sc2h4oh 2 470.600 4.410 0.000 0.000 1.500 ! nmm o2c2h4oh 2 523.2 5.664 1.7 0.0 1.0 ! wjp c2h4o1,2 2 387.3 4.349 0.000 0.000 1.500 ! wjp c2h6 2 227.900 4.407 0.000 0.000 1.500 ! !L-J from Mourits 1977 (Mani 2010) c2n 1 232.400 3.828 0.000 0.000 1.000 ! ois c2n2 1 349.000 4.361 0.000 0.000 1.000 ! ois c3h2 2 209.000 4.100 0.000 0.000 1.000 ! * c3h2(s) 2 209.000 4.100 0.000 0.000 1.000 ! * c3h3 1 324.800 4.290 0.000 0.000 1.000 ! nmm c4h3 1 357.000 4.720 0.000 0.000 1.000 ! nmm c3h4o 2 443.200 4.120 0.000 0.000 1.000 ! nmm chchcho 2 443.200 4.120 0.000 0.000 1.000 ! nmm hcccho 2 443.200 4.120 0.000 0.000 1.000 ! nmm hccco 2 443.200 4.120 0.000 0.000 1.000 ! nmm h2cchco 2 443.200 4.120 0.000 0.000 1.000 ! nmm ch3cco 2 443.200 4.120 0.000 0.000 1.000 ! nmm ch3chco 2 443.200 4.120 0.000 0.000 1.000 ! nmm ch2chco 2 443.200 4.120 0.000 0.000 1.000 ! nmm c2h3co 2 443.200 4.120 0.000 0.000 1.000 ! nmm !c2h5cho 2 424.600 4.820 0.000 0.000 1.000 ! nmm ch2ch2cho 2 424.600 4.820 0.000 0.000 1.000 ! nmm c2h5co 2 424.600 4.820 0.000 0.000 1.000 ! nmm ch3coch3 2 435.500 4.860 0.000 0.000 1.000 ! nmm ch3coch2 2 435.500 4.860 0.000 0.000 1.000 ! nmm ac3h4 1 284.7 4.667 0.000 0.000 1.000 !!L-J from Mourits 1977 (Mani 2010) c3h4-a 1 284.7 4.667 0.000 0.000 1.000 !!L-J from Mourits 1977 (Mani 2010) pc3h4 1 284.7 4.667 0.000 0.000 1.000 !!L-J from Mourits 1977 (Mani 2010) c3h4-p 1 284.7 4.667 0.000 0.000 1.000 !!L-J from Mourits 1977 (Mani 2010) c3h4c 2 324.800 4.290 0.000 0.000 1.000 ! nmm c3h6 2 271.2 4.778 0.000 0.000 1.000 !!L-J from Mourits 1977 (Mani 2010) c3h6oh 2 487.900 4.820 0.000 0.000 1.000 ! nmm hoc3h6o2 2 487.900 4.820 0.000 0.000 1.000 ! nmm !c3h6o 2 411.000 4.820 0.000 0.000 1.000 ! nmm c3h5o 2 411.000 4.820 0.000 0.000 1.000 ! nmm c3h51-2,3ooh 2 481.5 4.997 1.7 0.0 1.0 ! wjp, analogy with 1-propanol c3h52-1,3ooh 2 481.5 4.997 1.7 0.0 1.0 ! wjp, analogy with 1-propanol ac3h5ooh 2 481.5 4.997 1.7 0.0 1.0 ! wjp nc3h7oh c3h7 2 303.400 4.810 0.000 0.000 1.000 ! nmm ch3och3 2 395.0 4.037 1.3 0.0 1.0 ! sve,rpd ch3och2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch2och2o2h 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o2h 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2oh 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3oco 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch2ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 !c4h6 2 357.000 4.720 0.000 0.000 1.000 ! nmm c4h6 2 350.4 4.984 0.0 0.0 1.0 ! wjp: 1,3 butadiene, tcpc, poling 4th ed. ic3h7 2 303.400 4.810 0.000 0.000 1.000 ! nmm nc3h7 2 303.400 4.810 0.000 0.000 1.000 ! nmm !ic3h7o 2 468.300 4.760 0.000 0.000 1.000 ! nmm !nc3h7o 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h8 2 237.2 5.114 0.000 0.000 1.000 ! !L-J from Mourits 1977 (Mani 2010) c4h 1 357.000 4.720 0.000 0.000 1.000 ! nmm c4h2 1 357.000 4.720 0.000 0.000 1.000 ! nmm c4h2oh 2 224.700 4.162 0.000 0.000 1.000 ! * ch3chcch 2 355.000 4.650 0.000 0.000 1.000 ! nmm ic4h7 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h7 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h71-1 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h71-2 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h71-3 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h72-2 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h71-4 2 355.000 4.650 0.000 0.000 1.000 ! c4h8 wjp c4h8 2 302.4 5.274 0.000 0.000 1.000!L-J from Mourits 1977 (Mani 2010) !c4h8-1 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h8-1 2 302.4 5.274 0.0 0.0 1.0 !!L-J from Mourits 1977 (Mani 2010) !c4h8-2 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h8-2 2 302.4 5.274 0.0 0.0 1.0 !!L-J from Mourits 1977 (Mani 2010) !ic4h8 2 355.000 4.650 0.000 0.000 1.000 ! nmm ic4h8 2 299.6 5.282 0.5 0.0 1.0 !!L-J from Mourits 1977 (Mani 2010) pc4h9 2 305 5.405 0.0 0.0 1.0 ! !L-J from Mourits 1977 (Mani 2010) c4h9 2 305 5.405 0.0 0.0 1.0 ! !L-J from Mourits 1977 (Mani 2010) sc4h9 2 305 5.405 0.0 0.0 1.0 ! !L-J from Mourits 1977 (Mani 2010) tc4h9 2 295.8 5.392 0.000 0.000 1.000 !L-J from Mourits 1977 (Mani 2010) ic4h9 2 305 5.405 0.0 0.0 1.0 ! !L-J from Mourits 1977 (Mani 2010) pc4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm tc4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm sc4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm ic4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm pc4h9o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp sc4h9o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp pc4h9o2h 2 496.000 5.200 0.000 0.000 1.000 ! wjp sc4h9o2h 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8oh-1 2 496.000 5.200 0.000 0.000 1.000 ! nmm sc4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm ic4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm c4h8oh-2 2 496.000 5.200 0.000 0.000 1.000 ! nmm ic4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! nmm o2c4h8oh-1 2 496.000 5.200 0.000 0.000 1.000 ! * o2c4h8oh-2 2 496.000 5.200 0.000 0.000 1.000 ! * io2c4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! * c4h8o1-2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8o1-3 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8o1-4 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8o2-3 2 496.000 5.200 0.000 0.000 1.000 ! wjp !ic4h7oh 2 496.000 5.200 0.000 0.000 1.000 ! nmm o2c4h8oh-1 2 496.000 5.200 0.000 0.000 1.000 ! wjp o2c4h8oh-2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-1 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-3 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-4 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-1 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-3 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-4 2 496.000 5.200 0.000 0.000 1.000 ! wjp tic4h7q2-i 2 600.078 6.009 0.000 0.000 0.000 ! tc4h8ooh-io2 mm iic4h7q2-t 2 600.078 6.009 0.000 0.000 0.000 ! tc4h8ooh-io2 mm iic4h7q2-i 2 600.078 6.009 0.000 0.000 0.000 ! tc4h8ooh-io2 mm c4h8ooh1-2o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-3o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-4o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-1o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-3o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-4o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp io2c4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! * c4h7o 2 496.000 5.200 0.000 0.000 1.000 ! nmm ic4h7o 2 496.000 5.200 0.000 0.000 1.000 ! nmm !c4h10 2 352.000 5.240 0.000 0.000 1.000 ! nmm !ic4h10 2 352.000 5.240 0.000 0.000 1.000 ! nmm c5h2 1 408.000 5.200 0.000 0.000 1.000 ! nmm c5h3 1 408.000 5.200 0.000 0.000 1.000 ! nmm c5h5 1 408.000 5.200 0.000 0.000 1.000 ! nmm c5h6 1 408.000 5.200 0.000 0.000 1.000 ! nmm c5h7 2 408.000 5.200 0.000 0.000 1.000 ! nmm cyc5h7 2 408.000 5.200 0.000 0.000 1.000 ! !c5h8 2 408.000 5.200 0.000 0.000 1.000 ! nmm !c5h81-3 2 408.000 5.200 0.000 0.000 1.000 ! nmm !c6h2 1 408.000 5.200 0.000 0.000 1.000 ! nmm c6h2 2 415.0 5.715 0.0 0.0 1.0 ! wjp, 1,5-hexadiene, tcpc, poling 4th edition c6h4 2 412.300 5.349 0.000 0.000 1.000 ! jam c6h5 2 412.300 5.349 0.000 0.000 1.000 ! jam c6h5(l) 2 412.300 5.349 0.000 0.000 1.000 ! jam c6h5oh 2 450.000 5.500 0.000 0.000 1.000 ! nmm c6h5o 2 450.000 5.500 0.000 0.000 1.000 ! jam oketphnl 2 450.000 5.500 0.000 0.000 1.000 ! c6h4o2 2 450.000 5.500 0.000 0.000 1.000 c5h4o 2 450.000 5.500 0.000 0.000 1.000 ! nmm c5h4oh 2 450.000 5.500 0.000 0.000 1.000 ! nmm c5h5o 2 450.000 5.500 0.000 0.000 1.000 ! nmm c5h5oh 2 450.000 5.500 0.000 0.000 1.000 ! nmm c6h5c2h 2 468.500 5.230 0.000 0.000 1.000 ! nmm lc6h5 2 426.300 5.510 0.000 0.000 1.000 lc3h3c3h2 2 426.300 5.510 0.000 0.000 1.000 lc3h4c3h2 2 426.300 5.510 0.000 0.000 1.000 lc3h3c3h3 2 426.300 5.510 0.000 0.000 1.000 c6h6 2 468.500 5.230 0.000 10.30 1.000 ! nmm c6h7 2 468.500 5.230 0.000 0.000 1.000 ! nmm cyc6h7 2 468.500 5.230 0.000 0.000 1.000 ! nmm cyc6h8 2 468.500 5.230 0.000 0.000 1.000 ! nmm c6h5ch2 2 495.300 5.680 0.000 0.000 1.000 ! nmm c6h5ch3 2 495.300 5.680 0.430 12.30 1.000 ! toluene, wang and frencklach, 1996 c6h4ch3 2 495.300 5.680 0.000 0.000 1.000 ! nmm ch3c6h4 2 495.300 5.680 0.000 0.000 1.000 ! nmm c6h5co 2 622.400 5.530 0.000 0.000 1.000 ! nmm c6h5cho 2 622.400 5.530 0.000 0.000 1.000 ! nmm c6h5ch2oh 2 622.400 5.530 0.000 0.000 1.000 ! nmm oc6h4ch3 2 621.100 5.640 0.000 0.000 1.000 ! nmm hoc6h4ch3 2 621.100 5.640 0.000 0.000 1.000 ! nmm xylylene 2 523.600 6.182 0.000 0.000 1.000 xylylrad 2 523.600 6.182 0.000 0.000 1.000 !c6h5c2h5 2 523.600 5.960 0.000 0.000 1.000 ! nmm c6h5c2h5 2 520.1 5.956 0.4 0.0 1.0 ! wjp: ethyl benzene,tcpc, poling 4th&5th ed., nist webbook ach3c2h3 2 523.600 5.960 0.000 0.000 1.000 ach3c2h5 2 523.600 5.960 0.000 0.000 1.000 ach2rc2h3 2 523.600 5.960 0.000 0.000 1.000 ach3ch3 2 523.600 5.960 0.000 0.000 1.000 ! ach3rch2 2 523.600 5.960 0.000 0.000 1.000 c6h9 2 426.300 5.510 0.000 0.000 1.000 ! nmm c6h10 2 426.300 5.510 0.000 0.000 1.000 ! nmm c8h14 2 494.000 6.170 0.000 0.000 1.000 ! nmm c8h16-c 2 538.1 6.112 0.0 0.0 1.0 ! tcpc c8h16-1-5 2 511.5 6.297 0.0 0.0 1.0 ! tcpc ic8h14 2 494.000 6.170 0.000 0.000 1.000 ! nmm c6h5c2h3 2 546.200 6.000 0.130 15.00 1.000 ! nmm c6h5chch 2 546.200 6.000 0.000 0.000 1.000 ! nmm c6h5cch2 2 546.200 6.000 0.000 0.000 1.000 c6h5c2h 2 534.300 5.710 0.770 0.000 1.000 ! nmm c6h5c2 2 534.300 5.710 0.000 0.000 1.000 ! nmm c6h4c2h3 2 546.200 6.000 0.000 0.000 1.000 ! nmm c6h4c2h 2 534.300 5.710 0.000 0.000 1.000 ! nmm aac2h5 2 695.000 6.530 0.000 0.000 1.000 aac2h3 2 689.800 6.500 0.000 0.000 1.000 aarcch2 2 689.800 6.500 0.000 0.000 1.000 aacch 2 689.800 6.500 0.000 0.000 1.000 aracch 2 689.800 6.500 0.000 0.000 1.000 arac2h3 2 687.200 6.490 0.000 0.000 1.000 c6h5cco 2 588.200 5.940 0.000 0.000 1.0001 c10h7 2 630.400 6.180 0.000 0.000 1.000 ! nmm c10h7o 2 630.400 6.180 0.000 0.000 1.000 ! nmm ac2h3c2h5 2 630.400 6.180 0.000 0.000 1.000 ac2h3c2h3 2 630.400 6.180 0.000 0.000 1.000 c10h8 2 630.400 6.180 0.000 16.50 1.000 ! nmm c10h9 2 630.400 6.180 0.000 0.000 1.000 ! nmm c10h10 2 630.400 6.180 0.000 0.000 1.000 ! nmm c10h7ch2 2 660.00 6.350 0.000 0.000 1.000 ! nmm aach3ch2 2 660.0 6.350 0.000 0.000 1.000 c10h7oh 2 663.45 6.362 0.000 0.000 1.000 c10h7ch3 2 660.0 6.350 0.000 0.000 1.000 ! nmm flrnthn 2 812.3 7.170 0.000 0.000 1.000 ! nmm acephen 2 812.3 7.170 0.000 0.000 1.000 anthracn 2 772.0 6.960 0.000 25.40 1.000 ch3indene 2 625.0 6.150 0.000 0.000 1.000 ch3indenyl 2 625.0 6.150 0.000 0.000 1.000 aaach3 2 783.9 6.995 0.000 0.000 1.000 p1henanol 2 783.9 6.995 0.000 0.000 1.000 p5henanol 2 783.9 6.995 0.000 0.000 1.000 p1hanoxy 2 783.9 6.995 0.000 0.000 1.000 p5hanoxy 2 783.9 6.995 0.000 0.000 1.000 aaarch2 2 783.9 6.995 0.000 0.000 1.000 aaac2h5 2 816.6 7.160 0.000 0.000 1.000 aaac2h3 2 812.0 7.137 0.000 0.000 1.000 phnthrn 2 772.0 6.960 0.000 38.80 1.000 pentanaph 2 772.0 6.960 0.000 0.000 1.000 penaprad 2 772.0 6.960 0.000 0.000 1.000 p1hnthrnyl 2 772.0 6.960 0.000 38.80 1.000 ! nmm p5hnthrnyl 2 772.0 6.960 0.000 38.80 1.000 pyrene 2 834.9 7.240 0.000 0.000 1.000 ! nmm cy5pyren 2 862.0 7.382 0.000 0.000 1.000 h4pentdef 2 834.9 7.240 0.000 0.000 1.000 h4pdfrad 2 834.9 7.240 0.000 0.000 1.000 pyrenyl 2 834.9 7.240 0.000 0.000 1.000 ! nmm dhpyrene 2 834.9 7.240 0.000 0.000 1.000 benzoap 2 832.5 7.550 1.400 0.000 1.000 ! nmm smiley 2 832.5 7.550 0.000 0.000 1.000 benzoghi 2 832.5 7.550 0.000 0.000 1.000 cpentacd 2 832.5 7.550 0.000 0.000 1.000 acec10h8 2 695.4 6.760 0.000 0.000 1.000 ! nmm acec10h7 2 695.4 6.760 0.000 0.000 1.000 indene 2 588.6 5.960 0.650 0.000 1.000 ! nmm indenyl 2 588.6 5.960 0.000 0.000 1.000 ! nmm ch3ndene 2 588.6 5.960 0.000 0.000 1.000 ! nmm ch3ndnyl 2 588.6 5.960 0.000 0.000 1.000 ! nmm ch3flrne 2 712.6 6.890 0.000 0.000 1.000 ch3flrnl 2 712.6 6.890 0.000 0.000 1.000 flrene 2 712.6 6.890 0.000 0.000 1.000 flrnylp 2 712.6 6.890 0.000 0.000 1.000 flrnyla 2 712.6 6.890 0.000 0.000 1.000 ch2flrne 2 712.6 6.890 0.000 0.000 1.000 c6h5c5h5 2 783.800 6.640 0.000 0.000 1.000 c6h5c5h4 2 783.800 6.640 0.000 0.000 1.000 bibenzyl 2 783.800 6.640 0.000 0.000 1.000 ! nmm stilbene 2 772.0 6.960 0.000 0.000 1.000 ! nmm stilbnrd 2 772.0 6.960 0.000 0.000 1.000 ! nmm anthracn 2 772.0 6.960 0.000 0.000 1.000 ! nmm dhanthrn 2 772.0 6.960 0.000 0.000 1.000 obzyltol 2 772.0 6.960 0.000 0.000 1.000 obzyltlr 2 772.0 6.960 0.000 0.000 1.000 dmdp 2 712.6 6.890 0.000 0.000 1.000 dmdprd 2 712.6 6.890 0.000 0.000 1.000 ch 1 80.000 2.750 0.000 0.000 0.000 ch2 1 144.000 3.800 0.000 0.000 0.000 sch2 1 144.000 3.800 0.000 0.000 0.000 ch2(s) 1 144.000 3.800 0.000 0.000 0.000 ch2chcch 2 373.700 4.790 0.000 0.000 1.000 ! nmm ch2chcch2 2 373.700 4.790 0.000 0.000 1.000 ! nmm ch3ccch2 2 357.100 4.720 0.000 0.000 1.000 ch3chcch2 2 357.100 4.720 0.000 0.000 1.000 ch2ch2cch 2 373.700 4.790 0.000 0.000 1.000 ! nmm ch2chch2 2 316.000 4.220 0.000 0.000 1.000 ! nmm ac3h5 2 316.000 4.220 0.000 0.000 1.000 c3h5-a 2 316.000 4.220 0.000 0.000 1.000 ch2chchch 2 357.100 4.720 0.000 0.000 1.000 ! nmm chchchch 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch2chchch2 2 357.100 4.720 0.000 0.000 1.000 ! nmm !ch2co 2 436.000 3.970 0.000 0.000 2.000 !ketene ch2co 2 314.3 4.191 1.4 0.0 2.0 ! wjp: ketene, tcpc, poling 4th ed. rot no. from chemkin tranport database c2h3o1,2 2 436.000 3.970 0.000 0.000 2.000 ! wjp same as ch2co c2h3o1-2 2 436.000 3.970 0.000 0.000 2.000 ! wjp same as ch2co c2h3ooh 2 428.8 4.958 2.9 0.0 1.0 ! wjp: c2h3cho c2h4o1-2 2 436.000 3.970 0.000 0.000 2.000 ! wjp same as ch2co ch2o 2 498.000 3.590 0.000 0.000 2.000 ocho 2 498.000 3.590 0.000 0.000 2.000 ! wjp hcoh 2 498.000 3.590 0.000 0.000 1.000 h2co 2 498.000 3.590 0.000 0.000 2.000 ch2oh 2 417.000 3.690 1.700 0.000 2.000 ch2hco 2 436.000 3.970 0.000 0.000 2.000 ch2cho 2 436.000 3.970 0.000 0.000 2.000 chocho 1 440.200 4.010 0.000 0.000 2.000 ! nmm choco 1 440.200 4.010 0.000 0.000 2.000 ! nmm hco2h 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh ch3 1 144.000 3.800 0.000 0.000 0.000 ch3cc 2 252.000 4.760 0.000 0.000 1.000 ! jam ch3chcch 2 373.700 4.790 0.000 0.000 1.000 ! nmm ch3ccch2 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch3ccch3 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch3cch2 2 316.000 4.220 0.000 0.000 1.000 ! nmm tc3h5 2 316.000 4.220 0.000 0.000 1.000 c3h5-t 2 316.000 4.220 0.000 0.000 1.000 ch3chch 2 316.000 4.220 0.000 0.000 1.000 ! nmm sc3h5 2 316.000 4.220 0.000 0.000 1.000 c3h5-s 2 316.000 4.220 0.000 0.000 1.000 ch3ch2cch 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch3hco 2 436.000 3.970 0.000 0.000 2.000 ch3cho 2 436.000 3.970 0.000 0.000 2.000 hocho 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3co 2 436.000 3.970 0.000 0.000 2.000 ch3co2 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3co3 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3co3h 2 436.000 3.970 0.000 0.000 2.000 ! wjp ho2cho 2 436.000 3.970 0.000 0.000 2.000 ! wjp o2cho 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3o 2 417.000 3.690 1.700 0.000 2.000 ch3oh 2 481.800 3.626 0.000 0.000 1.000 ! sve ch3o2 2 481.800 3.626 0.000 0.000 1.000 ! wjp ch3o2h 2 481.800 3.626 0.000 0.000 1.000 ! wjp ch4 2 142.100 3.79 0.000 2.600 13.000 !L-J from Mourits 1977 (Mani 2010) ch4o 2 417.000 3.690 1.700 0.000 2.000 cn 1 75.000 3.856 0.000 0.000 1.000 ! ois cnc 1 232.400 3.828 0.000 0.000 1.000 ! ois cnn 1 232.400 3.828 0.000 0.000 1.000 ! ois co 1 104.5 3.698 0.000 1.950 1.800 !L-J from Mourits 1977 (Mani 2010) co2 1 200.9 3.943 0.000 2.650 2.100 !L-J from Mourits 1977 (Mani 2010) f 0 80.000 2.750 0.000 0.000 0.000 f2 1 125.700 3.301 0.000 1.600 3.800 h 0 145.000 2.050 0.000 0.000 0.000 gah 1 335.500 4.240 0.000 0.000 1.000 ! mec h2c4o 2 357.000 5.180 0.000 0.000 1.000 ! jam h2 1 38.000 2.920 0.000 0.790 280.000 h2ccc 2 265.300 3.721 0.000 0.000 1.000 ! * h2ccc(s) 2 265.300 3.721 0.000 0.000 1.000 ! * h2ccch 2 252.000 4.760 0.000 0.000 1.000 ! jam h2cccch 2 357.100 4.720 0.000 0.000 1.000 ! nmm h2cccch2 2 357.100 4.720 0.000 0.000 1.000 ! nmm h2ccccch 1 408.000 5.200 0.000 0.000 1.000 ! nmm h2cn 1 569.000 3.630 0.000 0.000 1.000 ! os/jm h2no 2 116.700 3.492 0.000 0.000 1.000 ! jam h2o 2 506 3.215 1.844 0.000 4.000 !!L-J from Mourits 1977 (Mani 2010) h2o2 2 107.400 3.458 0.000 0.000 3.800 h2s 2 301.000 3.600 0.000 0.000 1.000 ! ois hc2n2 1 349.000 4.361 0.000 0.000 1.000 ! ois hcchcch 2 357.100 4.720 0.000 0.000 1.000 ! nmm hcco 2 150.000 2.500 0.000 0.000 1.000 ! * hccoh 2 436.000 3.970 0.000 0.000 2.000 hccchcch 1 408.000 5.200 0.000 0.000 1.000 ! nmm hcn 1 569.000 3.630 0.000 0.000 1.000 ! ois hco 2 498.000 3.590 0.000 0.000 0.000 hco+ 1 498.000 3.590 0.000 0.000 0.000 he 0 10.200 2.576 0.000 0.000 0.000 ! * hf 1 330.000 3.148 1.920 2.460 1.000 ! sv/mec hf0 1 352.000 2.490 1.730 0.000 5.000 hf1 1 352.000 2.490 1.730 0.000 5.000 hf2 1 352.000 2.490 1.730 0.000 5.000 hf3 1 352.000 2.490 1.730 0.000 5.000 hf4 1 352.000 2.490 1.730 0.000 5.000 hf5 1 352.000 2.490 1.730 0.000 5.000 hf6 1 352.000 2.490 1.730 0.000 5.000 hf7 1 352.000 2.490 1.730 0.000 5.000 hf8 1 352.000 2.490 1.730 0.000 5.000 hcno 2 232.400 3.828 0.000 0.000 1.000 ! jam hocn 2 232.400 3.828 0.000 0.000 1.000 ! jam hnco 2 232.400 3.828 0.000 0.000 1.000 ! ois hnno 2 232.400 3.828 0.000 0.000 1.000 ! * hno 2 116.700 3.492 0.000 0.000 1.000 ! * hnoh 2 116.700 3.492 0.000 0.000 1.000 ! jam ho2 2 107.400 3.458 0.000 0.000 1.000 ! * hso2 2 252.000 4.290 0.000 0.000 1.000 ! ois n 0 71.400 3.298 0.000 0.000 0.000 ! * n2 1 82 3.738 0.000 1.760 4.000 !L-J from Mourits 1977 (Mani 2010) n2h2 2 71.400 3.798 0.000 0.000 1.000 ! * n2h3 2 200.000 3.900 0.000 0.000 1.000 ! * n2h4 2 205.000 4.230 0.000 4.260 1.500 n2o 1 232.400 3.828 0.000 0.000 1.000 ! * ncn 1 232.400 3.828 0.000 0.000 1.000 ! ois nco 1 232.400 3.828 0.000 0.000 1.000 ! ois nh 1 80.000 2.650 0.000 0.000 4.000 nh2 2 80.000 2.650 0.000 2.260 4.000 nh3 2 481.000 2.920 1.470 0.000 10.000 nnh 2 71.400 3.798 0.000 0.000 1.000 ! * no 1 97.530 3.621 0.000 1.760 4.000 ncno 2 232.400 3.828 0.000 0.000 1.000 ! ois no2 2 200.000 3.500 0.000 0.000 1.000 ! * o 0 80.000 2.750 0.000 0.000 0.000 o2 1 102.6 3.48 0.000 1.600 3.800 !!L-J from Mourits 1977 (Mani 2010) o3 2 180.000 4.100 0.000 0.000 2.000 oh 1 80.000 2.750 0.000 0.000 0.000 oh* 1 80.000 2.750 0.000 0.000 0.000 s 0 847.000 3.839 0.000 0.000 0.000 ! ois s2 1 847.000 3.900 0.000 0.000 1.000 ! ois sh 1 847.000 3.900 0.000 0.000 1.000 ! ois so 1 301.000 3.993 0.000 0.000 1.000 ! ois so2 2 252.000 4.290 0.000 0.000 1.000 ! ois so3 2 378.400 4.175 0.000 0.000 1.000 ! ois sih4 2 207.6 4.084 0.000 0.000 1.000 ! mec sih3 2 170.3 3.943 0.000 0.000 1.000 ! mec sih2 2 133.1 3.803 0.000 0.000 1.000 ! mec sih 1 95.8 3.662 0.000 0.000 1.000 ! mec si 0 3036. 2.910 0.000 0.000 0.000 ! mec si2h6 2 301.3 4.828 0.000 0.000 1.000 ! mec si2h5 2 306.9 4.717 0.000 0.000 1.000 ! mec si2h4 2 312.6 4.601 0.000 0.000 1.000 ! mec si2h3 2 318.2 4.494 0.000 0.000 1.000 ! mec si2h2 2 323.8 4.383 0.000 0.000 1.000 ! mec si2 1 3036. 3.280 0.000 0.000 1.000 ! mec si3 2 3036. 3.550 0.000 0.000 1.000 ! mec sif3 2 309.6 4.359 0.000 0.000 1.000 ! mec sif3nh2 2 231.0 4.975 0.000 0.000 1.000 ! mec sif4 2 171.9 4.880 0.000 0.000 1.000 ! sve sihf3 2 180.8 4.681 0.000 0.000 1.000 ! mec h2sisih2 2 312.6 4.601 0.000 0.000 1.000 ! mec h3sisih 2 312.6 4.601 0.000 0.000 1.000 ! mec si3h8 2 331.2 5.562 0.000 0.000 1.000 ! mec ash3 2 259.8 4.145 0.000 0.000 1.000 ! mec as2 1 1045.5 5.510 0.000 0.000 1.000 ! mec game3 2 378.2 5.52 0.000 0.000 1.000 ! mec game2 2 675.8 5.22 0.000 0.000 1.000 ! mec game 2 972.7 4.92 0.000 0.000 1.000 ! mec ga 0 2961.8 4.62 0.000 0.000 0.000 ! mec k 0 850. 4.25 0.000 0.000 1.000 ! singh koh 2 1213. 4.52 0.000 0.000 1.000 ! singh ko2 2 1213. 4.69 0.000 0.000 1.000 ! singh kh 1 93.3 3.542 0.000 0.000 1.000 ! singh k+ 0 850. 4.25 0.000 0.000 1.000 ! singh e 0 850. 425. 0.000 0.000 1.000 ! singh kcl 1 1989. 4.186 0.000 0.000 1.000 ! singh cl 0 130.8 3.613 0.000 0.000 1.000 ! singh cl- 0 130.8 3.613 0.000 0.000 1.000 ! singh hcl 1 344.7 3.339 1.084 0.000 1.000 ! singh ko 1 383.0 3.812 0.000 0.000 1.000 ! singh 335c10h22 2 522.0 6.873 0.0 0.0 1.0 ! wjp 2255c10h22 2 497.3 6.899 0.0 0.0 1.0 ! wjp ic8h18 2 458.5 6.414 0.0 0.0 1.0 ! wjp ac8h17 2 458.5 6.414 0.0 0.0 1.0 ! wjp bc8h17 2 458.5 6.414 0.0 0.0 1.0 ! wjp cc8h17 2 458.5 6.414 0.0 0.0 1.0 ! wjp dc8h17 2 458.5 6.414 0.0 0.0 1.0 ! wjp 1c8h17oh 2 581.3 6.506 2.0 0.0 1.0 ! tcpc ac8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp bc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp cc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp dc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp 1c8h16 2 485.6 6.440 0.3 0.0 1.0 ! wjp ic8h16 2 485.6 6.440 0.3 0.0 1.0 ! wjp jc8h16 2 485.6 6.440 0.3 0.0 1.0 ! wjp ic8h15 2 485.6 6.440 0.3 0.0 1.0 ! wjp ic8h14 2 485.6 6.440 0.3 0.0 1.0 ! wjp nc7h16 2 563.15 6.03 0.0 13.61 1.0 ! !calc Mani 2010 c7h15-1 2 563.15 6.03 0.0 13.61 1.0 ! !calc Mani 2010 c7h15-2 2 563.15 6.03 0.0 13.61 1.0 ! !calc Mani 2010 c7h15-3 2 563.15 6.03 0.0 13.61 1.0 ! !calc Mani 2010 c7h15-4 2 563.15 6.03 0.0 13.61 1.0 ! !calc Mani 2010 neoc7h16 2 437.3 6.168 0.0 0.0 1.0 ! wjp c7h162-4 2 437.3 6.168 0.0 0.0 1.0 ! wjp 2-4c7h16 2 437.3 6.168 0.0 0.0 1.0 ! wjp qc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp pc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp oc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp nc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp xc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp yc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp zc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp c7h14oh-1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh mm c7h14oh-2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh mm c7h14oh-3 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh mm 1c7h15oh 2 561.0 6.317 1.7 0.0 1.0 ! wjp: 1c7h15oh, tcpc c7h15o-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2h-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2h-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2h-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2h-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-5 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-5 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-6 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-5 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-6 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-7 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh4-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh4-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh4-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp o2c7h14oh-1 2 677.149 6.436 0.000 0.000 0.000 ! c6h12ooh3-6o2 mm o2c7h14oh-2 2 677.149 6.436 0.000 0.000 0.000 ! c6h12ooh3-6o2 mm o2c7h14oh-3 2 677.149 6.436 0.000 0.000 0.000 ! c6h12ooh3-6o2 mm c7h14ooh1-2o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh1-3o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh1-4o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh1-5o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-1o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-3o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-4o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-5o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-6o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-1o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-2o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-4o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-5o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-6o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-7o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh4-1o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh4-2o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh4-3o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14o1-2 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o1-3 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o1-4 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o1-5 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o2-3 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o2-4 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o2-5 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o2-6 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o3-4 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o3-5 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp nc7ket12 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket13 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket14 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket15 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket21 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket23 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket24 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket25 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket26 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket31 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket32 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket34 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket35 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket36 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket37 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket41 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket42 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket43 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp c7h13o1-3 2 561.0 6.317 1.7 0.0 1.0 ! c7h15o-1 mm c7h13o2-4 2 561.0 6.317 1.7 0.0 1.0 ! c7h15o-1 mm c7h13o3-5 2 561.0 6.317 1.7 0.0 1.0 ! c7h15o-1 mm qc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp pc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp oc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp nc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp xc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp yc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp zc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp 1c7h14 2 457.8 6.173 0.3 0.0 1.0 ! wjp, 1c7h14, tcpc c7h14-1 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h14-2 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h14-3 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h13 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h131-3 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h131-4 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h131-5 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h131-6 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h131-7 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h132-4 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h132-5 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h132-6 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h132-7 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h133-1 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h133-5 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h133-6 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 c7h133-7 2 558.04 5.89 0 13.51 1 ! calc Mani 2010 ibc7h14 2 439.2 6.151 0.0 0.0 1.0 ! tcpc o-c7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp c7h14-1 2 457.8 6.173 0.3 0.0 1.0 ! wjp ibc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp oc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp pc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp xc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp 3-c6h14 2 422.5 5.870 0.0 0.0 1.0 ! wjp yc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp pc7h13 2 439.2 6.151 0.0 0.0 1.0 ! wjp xc7h13 2 439.2 6.151 0.0 0.0 1.0 ! wjp nc6h14 2 510.7 5.779 0.0 0.0 1.0 ! !calc Mani 2010 neoc6h14 2 406.1 5.842 0.0 0.0 1.0 ! wjp xc6h14 2 416.7 5.852 0.0 0.0 1.0 ! wjp 3-c6h14 2 422.5 5.870 0.0 0.0 1.0 ! wjp ic6h14 2 422.5 5.870 0.0 0.0 1.0 ! wjp c2h5coc3h7-n 2 498.6 6.009 2.0 0.0 1.0 ! tcpc fc6h13 2 406.1 5.842 0.0 0.0 1.0 ! wjp gc6h13 2 406.1 5.842 0.0 0.0 1.0 ! wjp hc6h13 2 406.1 5.842 0.0 0.0 1.0 ! wjp ac6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp bc6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp cc6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp c-c6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp dc6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp ec6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp 1c6h13oh 2 541.5 5.674 1.8 0.0 1.0 ! tcpc c6h12oh-1 2 541.5 5.674 1.8 0.0 1.0 ! c6h13oh mm c6h12oh-2 2 541.5 5.674 1.8 0.0 1.0 ! c6h13oh mm c6h12oh-3 2 541.5 5.674 1.8 0.0 1.0 ! c6h13oh mm fc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp gc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp hc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp ac6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp bc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp c-c6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp dc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp ec6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp neoc6h12 2 397.9 5.767 0.0 0.0 1.0 ! wjp, 3,3-dimethyl-1-butene, , tcpc, poling 4th ed. ac6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-c 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-d 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-e 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-c 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-d 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-e 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-d 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-e 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-c 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-e 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-c 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-d 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-ac6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-bc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-cc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-dc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-ec6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh b-cc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh b-dc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh b-ec6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh c-dc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh c-ec6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh d-ec6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketaa 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketab 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketac 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketad 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketae 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketca 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketcb 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketcd 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketce 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketda 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketdb 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketdc 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketde 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketea 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6keteb 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketec 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6keted 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh nc4h9cho-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho nc4h9co-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h8cho1-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h8cho2-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h8cho3-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h8cho4-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic4h9cho 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic4h9co 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic3h6ch2cho 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho tc3h6ch2cho 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic3h7chcho 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic3h7chco 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic5h11cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h11co 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ac5h10cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp bc5h10cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp cc5h10cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp dc5h10cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c4h7cho1-4 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h7co1-4 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h6cho1-43 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h6cho1-44 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h7cho2-1 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h7co2-1 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h6cho2-11 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho nc5h11cho-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h11co-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho1-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho2-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho3-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho4-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho5-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc4h9coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3, tcpc, poling, 5th edition, methyl butyl ketone ic4h9coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic4h9coch2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic3h6ch2coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic3h7chcoch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 tc3h6ch2coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 fc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-f 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-g 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h12ooh-f 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h12ooh-h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h12ooh-f 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h12ooh-g 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-fo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-go2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-ho2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h12ooh-fo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h12ooh-ho2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h12ooh-fo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h12ooh-go2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh f-fc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh f-gc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh f-hc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh g-hc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh g-hc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh neoc6ketff 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6ketfg 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6ketfh 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6ketgf 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6ketgh 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6kethf 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6kethg 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 tc4h9cho 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho tc4h9co 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho neoc5h11cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp neoc5h11co 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp tc4h9chcho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp tc4h8ch2cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic4h7cho 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho ic4h7co 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho ac3h4ch2cho 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho ic3h5chcho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h11cho-b 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h11co-b 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h10cho-ba 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h10cho-bc 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h10cho-bd 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c4h7cho1-2 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h7co1-2 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h6cho1-23 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h6cho1-24 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h7cho2-2 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h7co2-2 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h6cho2-21 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h6cho2-24 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho ch2cchch3 2 357.0 4.720 0.0 0.0 1.0 ! c4h6 tc4h9coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 tc4h9coch2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 tc4h8coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ch2ccho 2 428.8 4.958 2.9 0.0 1.0 ! c2h3cho xc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-x1 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-y1 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-z 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-y2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-x2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-x1 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-z 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-y2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-x2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h14ooh-x 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h14ooh-y 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-x1o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-y1o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-zo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-y2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-x2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-x1o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-zo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-y2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-x2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h14ooh-xo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h14ooh-yo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-x1c7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-x2c7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-y1c7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-y2c7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-zc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 y-yc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 y-zc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 y-zc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 c7ket24xx1 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24xy1 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24xz 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24xy2 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24xx2 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24zx 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24zy 2 435.9 5.807 0.0 0.0 1.0 ! wjp nc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-n2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-q 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-n 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-p 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-p 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-n 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-q 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-n 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-q 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-p 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-n2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-qo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-no2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-oo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-po2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-oo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-po2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-no2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-qo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-no2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-qo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-po2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-oo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 n-nc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 n-oc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 n-pc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 n-qc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 o-pc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 o-qc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 p-qc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketnn 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketno 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketnp 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketnq 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7keton 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketop 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketoq 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketpn 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketpo 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketpq 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketqn 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketqo 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketqp 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 ac8h17o2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h17o2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h17o2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h17o2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h17o2h 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h17o2h 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h17o2h 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h17o2h 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h16ooh-a 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h16ooh-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h16ooh-c 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h16ooh-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16ooh-a 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16ooh-c 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16ooh-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16ooh-a 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16ooh-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16ooh-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16ooh-a 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16ooh-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16ooh-c 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16ooh-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h16ooh-ao2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h16ooh-bo2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h16ooh-co2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac8h16ooh-do2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16ooh-ao2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16ooh-co2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16ooh-do2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16ooh-ao2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16ooh-bo2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16ooh-do2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16ooh-ao2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16ooh-bo2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16ooh-co2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16ooh-do2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8eteraa 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8eterab 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8eterac 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8eterad 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8eterbc 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8eterbd 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8etercd 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8eterdd 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketaa 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketab 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketac 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketad 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketba 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketbc 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketbd 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketda 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketdb 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketdc 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic8ketdd 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic6h13cho-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic6h13co-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac6h12cho-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc6h12cho-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc6h12cho-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ec6h12cho-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic6h13cho-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic6h13co-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ac6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ec6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 ic3h7coc3h7-i 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ic3h7coc3h6-i 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ic3h7coc3h6-t 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h9coc2h5 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h8coc2h5 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h9coc2h4s 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h9coc2h4p 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc5h11coch3 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc5h10coch3 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h9chcoch3 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc5h11coch2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc6h13cho 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc6h13co 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp fc6h12cho 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp gc6h12cho 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp hc6h12cho 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc6h13co 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ic4h7coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic4h7coch2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic3h5chcoch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ac3h4ch2coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 xc7h13ooh-x1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h13o-x1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h13ooh-x1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h13o-x1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h13ooh-n 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h13o-n 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h13ooh-z 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h13o-z 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h13ooh-o 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h13o-o 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h13ooh-q 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h13o-q 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h13ooh-x2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h13o-x2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ac3h5ooh 2 481.5 4.997 1.7 0.0 1.0 ! wjp nc3h7oh neoc6h11-h 2 397.9 5.767 0.0 0.0 1.0 ! wjp neoc6h12 cc6h11-c 2 430.1 5.833 0.0 0.0 1.0 ! wjp bc6h12 dc6h11-d 2 430.1 5.833 0.0 0.0 1.0 ! wjp bc6h12 cc6h11o-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh xc7h14oh-y 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14oh-x 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp zc7h14oh-y 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14oh-z 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ic4h7oh-i1 2 502.2 5.356 1.8 0.0 1.0 ! wjp nc4h9oh oc7h14oh-p 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14oh-o 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp qc7h14oh-p 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14oh-q 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h14oh-yo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h14o-yo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14oh-xo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14o-xo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp zc7h14oh-yo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp zc7h14o-yo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14oh-zo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14o-zo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h14oh-po2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h14o-po2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14oh-oo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14o-oo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp qc7h14oh-po2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp qc7h14o-po2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14oh-qo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14o-qo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp cc8h16oh-b 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16oh-c 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16oh-d 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16oh-c 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16oh-bo2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16o-bo2h 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16oh-co2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 bc8h16o-co2h 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16oh-do2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 cc8h16o-do2h 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16oh-co2 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 dc8h16o-co2h 2 581.3 6.506 2.0 0.0 1.0 ! wjp, c8h17oh-1 kc6h12 2 435.9 5.807 0.0 0.0 1.0 ! wjp jc6h12 2 415.3 5.794 0.0 0.0 1.0 ! wjp c-c6h12 2 414.4 5.872 0.0 0.0 1.0 ! wjp c-c6h12-c 2 411.9 5.860 0.0 0.0 1.0 ! wjp h-c6h12 2 430.6 5.843 0.0 0.0 1.0 ! wjp h-c6h12-c 2 433.6 5.825 0.0 0.0 1.0 ! wjp bc6h12 2 430.1 5.833 0.0 0.0 1.0 ! wjp, 2-methyl-2-pentene, tcpc, poling 4th ed. 3c6h12 2 431.5 5.859 0.0 0.0 1.0 ! wjp 3c6h12-c 2 428.9 5.830 0.3 0.0 1.0 ! wjp 2c6h12 2 429.6 5.829 0.0 0.0 1.0 ! wjp 2c6h12-c 2 432.4 5.827 0.0 0.0 1.0 ! wjp 1c6h12 2 423.2 5.834 0.4 0.0 1.0 ! wjp ac6h12 2 430.1 5.833 0.0 0.0 1.0 ! wjp dc6h12 2 414.4 5.872 0.0 0.0 1.0 ! wjp neoc6h11 2 397.9 5.767 0.0 0.0 1.0 ! wjp o2c6h12oh-1 2 561.0 6.317 1.7 0.0 1.0 ! c7h15o2-3 mm o2c6h12oh-2 2 561.0 6.317 1.7 0.0 1.0 ! c7h15o2-3 mm o2c6h12oh-3 2 561.0 6.317 1.7 0.0 1.0 ! c7h15o2-3 mm c6h11ooh1-4 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp c6h11ooh1-5 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp c6h11o1-4 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp c6h11o1-3 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp c6h11o2-4 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp c6h11o1-5 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp ic6h12 2 430.1 5.833 0.0 0.0 1.0 ! wjp, 3-methyl-t-pentene nc3h7cooc2h5 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket12 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket13 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket14 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket15 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket21 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket23 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket24 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket25 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket31 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc5ket32 2 494.8 6.174 1.8 0.0 1.0 ! tcpc nc3h7cooc3h7-n 2 467.0 6.548 1.8 0.0 1.0 ! tcpc nc6ket12 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket13 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket14 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket15 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket21 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket23 2 467.0 6.548548 1.8 0.0 1.0 ! wjp nc6ket24 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket25 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket26 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket31 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket32 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket34 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket35 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket36 2 467.0 6.548 1.8 0.0 1.0 ! wjp neo-c5h12 2 357.8 5.550 0.0 0.0 1.0 ! wjp nc5h12 2 458.18 5.455 0.0 0.0 1.0 ! !calc (Mani 2010) ic5h12 2 382.1 5.548 0.0 0.0 1.0 ! wjp neo-c5h12 2 312.2 5.757 0.0 0.0 1.0 ! !L-J from Mourits 1977 (Mani 2010) nc5h11cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h11co 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-1 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-3 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-4 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-5 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp 1c5h11oh 2 523.2 5.664 1.7 0.0 1.0 ! tcpc ic5h11oh-1 2 451.9 6.041 0.0 0.0 1.0 ! wjp ic5h11oh-2 2 431.4 5.624 1.9 0.0 1.0 ! wjp 1c5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp 2c5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp 3c5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp ac5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp bc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp cc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp dc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2h-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2h-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2h-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-5 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh3-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh3-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp o2c5h10oh-1 2 588.653 5.943 0.000 0.000 0.000 !c6h13o2-3 mm o2c5h10oh-2 2 588.653 5.943 0.000 0.000 0.000 !c6h13o2-3 mm c5h10ooh1-2o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-3o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-4o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-5o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-1o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-3o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-4o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-5o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh3-1o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh3-2o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10oh-1 2 523.2 5.664 1.7 0.0 1.0 ! c5h11o mm c5h10oh-2 2 523.2 5.664 1.7 0.0 1.0 ! c5h11o mm c5h10o1-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o1-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o1-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o1-5 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o2-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o2-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h9ooh-14 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp c5h9ooh-15 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp c5h9o-14 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp c5h9o-15 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp c5h9o1-3 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp c5h9o2-4 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp neo-c5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp c2h5coc2h5 2 476.7 5.714 2.7 0.0 1.0 ! tcpc c2h5coc2h3 2 476.7 5.714 2.7 0.0 1.0 ! wjp pc2h4coc2h3 2 476.7 5.714 2.7 0.0 1.0 ! wjp sc2h4coc2h3 2 476.7 5.714 2.7 0.0 1.0 ! wjp ic3h7coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp nc3h7coch3 2 477.0 5.735 2.5 0.0 1.0 ! wjp nc4h9cho 2 476.0 5.778 2.6 0.0 1.0 ! wjp: pentanal, tcpc, poling 4th edition neoc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh neoc5h11o2 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neo-pentane (neoc5h12) neoc5h11o2h 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neo-pentane (neoc5h12) neoc5h10ooh 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neo-pentane (neoc5h12) neoc5h10ooh-o2 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neo-pentane (neoc5h12) nc4h9co 2 476.0 5.778 2.6 0.0 1.0 ! wjp c4h8cho-1 2 476.0 5.778 2.6 0.0 1.0 ! wjp c4h8cho-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp c4h8cho-3 2 476.0 5.778 2.6 0.0 1.0 ! wjp c4h8cho-4 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket12 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket13 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket14 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket21 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket23 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket24 2 476.0 5.778 2.6 0.0 1.0 ! wjp neoc5h11 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neoc5h12 ac5h11 2 523.2 5.664 1.7 0.0 1.0 ! wjp bc5h11 2 523.2 5.664 1.7 0.0 1.0 ! wjp cc5h11 2 523.2 5.664 1.7 0.0 1.0 ! wjp dc5h11 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11oh-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp, tcpc, 1-pentanol ic5h11oh-1 2 451.9 6.041 0.0 0.0 1.0 ! wjp ic5h11oh-2 2 431.4 5.624 1.9 0.0 1.0 ! wjp c5h11o-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh c5h11o-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh c5h11o-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh ac5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh bc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh cc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh dc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh neoc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh c2h5coc2h5 2 476.7 5.714 2.7 0.0 1.0 ! wjp ic3h7coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp nc3h7coch3 2 477.0 5.735 2.5 0.0 1.0 ! wjp c-c5h10 2 372.1 5.446 0.0 0.0 1.0 ! wjp, tcpc, 3-methyl-1-butene cc5h10 2 372.1 5.446 0.0 0.0 1.0 ! wjp, tcpc, 3-methyl-1-butene bc5h10 2 391.4 5.550 0.0 0.0 1.0 ! wjp ac5h10 2 386.6 5.532 0.5 0.0 1.0 ! wjp 2c5h10 1 386.5 5.504 0.4 0.0 1.0 ! calc SMS 2010 c5h10-2 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81-3 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 1c5h10 2 386.2 5.489 0.4 0.0 1.0 ! wjp c5h10-1 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h9 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h91-1 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h91-3 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h91-4 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h91-5 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h92-4 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h92-5 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 ic5h9 2 386.6 5.532 0.5 0.0 1.0 ! wjp nc4h10 2 305 5.405 0.0 0.0 1.0 ! !L-J from Mourits 1977 (Mani 2010) c4h10 2 350.9 5.206 0.0 0.0 1.0 ! wjp ic4h10 2 295.8 5.392 0.1 0.0 1.0 ! !L-J from Mourits 1977 (Mani 2010) nc4h9oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp tcpc, n-butanol ic4h7oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp ic4h6oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp c4h7cho1-4 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7cho1-1 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7co1-1 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7co1-4 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7cho1-43 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7cho1-44 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7ooh1-4 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp c4h7o1-4 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp ic3h7cho 2 436.4 5.352 0.0 0.0 1.0 ! tcpc tc3h6o2cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp tc3h6o2hco 2 436.4 5.352 0.0 0.0 1.0 ! wjp tc3h6ohcho 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h5o2hcho 2 436.4 5.352 0.0 0.0 1.0 ! wjp nc3h7cho 2 464.2 5.009 2.6 0.0 1.0 ! wjp: butanal, tcpc ac3h5cho 2 464.2 5.009 2.6 0.0 1.0 ! wjp ac3h5co 2 464.2 5.009 2.6 0.0 1.0 ! wjp c2h3chcho 2 464.2 5.009 2.6 0.0 1.0 ! wjp c2h5chcho 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3h6cho-1 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3h6cho-2 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3h6cho-3 2 464.2 5.009 2.6 0.0 1.0 ! wjp sc3h5cho 2 464.2 5.009 2.6 0.0 1.0 ! tcpc sc3h5co 2 464.2 5.009 2.6 0.0 1.0 ! tcpc c2h5ocho 2 427.0 5.117 2.0 0.0 1.0 ! tcpc ch3chocho 2 427.0 5.117 2.0 0.0 1.0 ! tcpc c2h5coch3 2 454.0 5.413 3.3 0.0 1.0 ! wjp: methyl ethyl ketone, tcpc, poling 4th edition c2h5coch2 2 454.0 5.413 3.3 0.0 1.0 ! wjp c2h3coch3 2 454.0 5.413 3.3 0.0 1.0 ! wjp c3ket12 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3ket13 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3ket21 2 464.2 5.009 2.6 0.0 1.0 ! wjp ic3h7co 2 436.4 5.352 0.0 0.0 1.0 ! wjp nc3h7co 2 464.2 5.009 2.6 0.0 1.0 ! wjp ic3h6cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp tc3h6cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp tc3h6ocho 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h6co 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h5cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h5co 2 436.4 5.352 0.0 0.0 1.0 ! wjp !ic4h8 2 344.5 5.089 0.5 0.0 1.0 ! wjp 2-c4h8 2 354.1 5.135 0.0 0.0 1.0 ! wjp 2-c4h8-s 2 359.7 5.076 0.3 0.0 1.0 ! wjp 1-c4h8 2 345.7 5.088 0.3 0.0 1.0 ! wjp 1,3-c4h6 2 350.4 4.984 0.0 0.0 1.0 ! wjp: 1,3 butadiene, tcpc, poling 4th ed. 1,2-c4h6 2 370.3 4.984 0.4 0.0 1.0 ! wjp: 1,2 butadiene, tcpc, poling 4th ed. c3h6o 2 403.6 4.968 2.0 0.0 1.0 ! wjp c3h6o1-3 2 403.6 4.968 2.0 0.0 1.0 ! wjp c3h6o1-2 2 403.6 4.968 2.0 0.0 1.0 ! wjp c2h5cho 2 435.2 4.662 2.7 0.0 1.0 ! wjp, propanal c3h6ooh2-2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh1-2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh1-3 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh2-1 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh1-2o2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh1-3o2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh2-1o2 2 435.2 4.662 2.7 0.0 1.0 ! wjp nc3h7oh 2 481.5 4.997 1.7 0.0 1.0 ! wjp ic3h7oh 2 459.5 5.036 1.7 0.0 1.0 ! wjp ch3oc2h5 2 364.6 4.998 1.2 0.0 1.0 ! wjp ic3h5oh 2 459.5 5.036 1.7 0.0 1.0 ! wjp tc3h6oh 2 459.5 5.036 1.7 0.0 1.0 ! wjp nc3h7o 2 481.5 4.997 1.7 0.0 1.0 ! wjp nc3h7o2 2 481.5 4.997 1.7 0.0 1.0 ! wjp nc3h7o2h 2 481.5 4.997 1.7 0.0 1.0 ! wjp ic3h7o 2 459.5 5.036 1.7 0.0 1.0 ! wjp ic3h7o2 2 459.5 5.036 1.7 0.0 1.0 ! wjp ic3h7o2h 2 459.5 5.036 1.7 0.0 1.0 ! wjp c3h5oh 2 481.5 4.997 1.7 0.0 1.0 ! wjp c2h3cho 2 428.8 4.958 2.9 0.0 1.0 ! wjp: acrolein, tcpc, poling 4th edition ch2cch2oh 2 481.5 4.997 1.7 0.0 1.0 ! wjp a-ac5h10o 2 492.434 5.369 0.000 0.000 0.000 !flamemaster a-bc5h10o 2 492.434 5.369 0.000 0.000 0.000 !flamemaster ac3h4coc2h5 2 527.994 5.587 0.000 0.000 0.000 !flamemaster ac3h4coch3 2 482.331 5.306 0.000 0.000 0.000 !flamemaster ac3h5chcoch3 2 527.994 5.587 0.000 0.000 0.000 !flamemaster ac5h10ooh-a 2 546.691 5.698 0.000 0.000 0.000 !flamemaster ac5h10ooh-ao2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster ac5h10ooh-b 2 546.691 5.698 0.000 0.000 0.000 !flamemaster ac5h10ooh-bo2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster ac5h10ooh-c 2 546.691 5.698 0.000 0.000 0.000 !flamemaster ac5h10ooh-co2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster ac5h10ooh-d 2 546.691 5.698 0.000 0.000 0.000 !flamemaster ac5h10ooh-do2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster ac5h11 2 440.735 5.041 0.000 0.000 0.000 !flamemaster ac5h11o2 2 546.691 5.698 0.000 0.000 0.000 !flamemaster ac5h11o2h 2 549.783 5.717 0.000 0.000 0.000 !flamemaster a-cc5h10o 2 492.434 5.369 0.000 0.000 0.000 !flamemaster a-dc5h10o 2 492.434 5.369 0.000 0.000 0.000 !flamemaster bc5h10ooh-a 2 546.691 5.698 0.000 0.000 0.000 !flamemaster bc5h10ooh-ao2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster bc5h10ooh-c 2 546.691 5.698 0.000 0.000 0.000 !flamemaster bc5h10ooh-co2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster bc5h10ooh-d 2 546.691 5.698 0.000 0.000 0.000 !flamemaster bc5h10ooh-do2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster bc5h11 2 440.735 5.041 0.000 0.000 0.000 !flamemaster bc5h11o2 2 546.691 5.698 0.000 0.000 0.000 !flamemaster bc5h11o2h 2 549.783 5.717 0.000 0.000 0.000 !flamemaster b-cc5h10o 2 492.434 5.369 0.000 0.000 0.000 !flamemaster b-dc5h10o 2 492.434 5.369 0.000 0.000 0.000 !flamemaster c2h5chco 2 436.950 5.016 0.000 0.000 0.000 !flamemaster c2h5coc2h4p 2 489.084 5.348 0.000 0.000 0.000 !flamemaster c2h5coc2h4s 2 489.084 5.348 0.000 0.000 0.000 !flamemaster c3h6coc2h5-1 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c3h6coc2h5-2 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c3h6coc2h5-3 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c3h6coch3-1 2 489.084 5.348 0.000 0.000 0.000 !flamemaster c3h6coch3-2 2 489.084 5.348 0.000 0.000 0.000 !flamemaster c3h6coch3-3 2 489.084 5.348 0.000 0.000 0.000 !flamemaster c4h6cho1-14 2 482.331 5.306 0.000 0.000 0.000 !flamemaster c4h6cho1-13 2 482.331 5.306 0.000 0.000 0.000 !flamemaster c4h6cho1-43 2 482.331 5.306 0.000 0.000 0.000 !flamemaster c4h6cho1-44 2 482.331 5.306 0.000 0.000 0.000 !flamemaster c4h8coch3-1 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c4h8coch3-2 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c4h8coch3-3 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c4h8coch3-4 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c5h10cho-1 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c5h10cho-2 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c5h10cho-3 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c5h10cho-4 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c5h10cho-5 2 534.323 5.625 0.000 0.000 0.000 !flamemaster c5h10ooh1-5 2 546.691 5.698 0.000 0.000 0.000 !flamemaster c5h11-1 2 440.735 5.041 0.000 0.000 0.000 !flamemaster c5h11-2 2 440.735 5.041 0.000 0.000 0.000 !flamemaster c5h11-3 2 440.735 5.041 0.000 0.000 0.000 !flamemaster c5h9o1-4 2 489.084 5.348 0.000 0.000 0.000 !flamemaster c5h9o1-5 2 489.084 5.348 0.000 0.000 0.000 !flamemaster c5h9ooh1-4 2 543.585 5.680 0.000 0.000 0.000 !flamemaster c5h9ooh1-5 2 543.585 5.680 0.000 0.000 0.000 !flamemaster c6h11 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h111-3 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h111-4 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h111-5 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h111-6 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h112-4 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h112-5 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h112-6 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h113-1 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h12-1 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h12-2 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h12-3 2 423.4 5.85 0 11.65 1 !calc Mani 2010 c6h12o1-2 2 537.467 5.643 0.000 0.000 0.000 !flamemaster c6h12o1-3 2 537.467 5.643 0.000 0.000 0.000 !flamemaster c6h12o1-4 2 537.467 5.643 0.000 0.000 0.000 !flamemaster c6h12o1-5 2 537.467 5.643 0.000 0.000 0.000 !flamemaster c6h12o2-3 2 537.467 5.643 0.000 0.000 0.000 !flamemaster c6h12o2-4 2 537.467 5.643 0.000 0.000 0.000 !flamemaster c6h12o2-5 2 537.467 5.643 0.000 0.000 0.000 !flamemaster c6h12o3-4 2 537.467 5.643 0.000 0.000 0.000 !flamemaster c6h12ooh1-2 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh1-2o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh1-3 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh1-3o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh1-4 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh1-4o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh1-5 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh1-5o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh2-1 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh2-1o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh2-3 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh2-3o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh2-4 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh2-4o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh2-5 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh2-5o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh2-6 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh2-6o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh3-1 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh3-1o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh3-2 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh3-2o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh3-4 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh3-4o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh3-5 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh3-5o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h12ooh3-6 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h12ooh3-6o2 2 677.149 6.436 0.000 0.000 0.000 !flamemaster c6h13-1 2 510.73 5.78 0.000 0.000 0.000 ! calc Mani 2010 c6h13-2 2 510.73 5.78 0.000 0.000 0.000 ! calc Mani 2010 c6h13-3 2 510.73 5.78 0.000 0.000 0.000 ! calc Mani 2010 c6h13o-1 2 540.597 5.662 0.000 0.000 0.000 !flamemaster c6h13o-2 2 540.597 5.662 0.000 0.000 0.000 !flamemaster c6h13o2-1 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h13o2-2 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h13o2-3 2 588.653 5.943 0.000 0.000 0.000 !flamemaster c6h13o2h-1 2 591.585 5.960 0.000 0.000 0.000 !flamemaster c6h13o2h-2 2 591.585 5.960 0.000 0.000 0.000 !flamemaster c6h13o2h-3 2 591.585 5.960 0.000 0.000 0.000 !flamemaster c6h13o-3 2 540.597 5.662 0.000 0.000 0.000 !flamemaster cc4h8o 2 444.197 5.063 0.000 0.000 0.000 !flamemaster cc5h10 2 437.102 5.017 0.000 0.000 0.000 !flamemaster cc5h10ooh-a 2 546.691 5.698 0.000 0.000 0.000 !flamemaster cc5h10ooh-ao2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster cc5h10ooh-b 2 546.691 5.698 0.000 0.000 0.000 !flamemaster cc5h10ooh-bo2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster cc5h10ooh-d 2 546.691 5.698 0.000 0.000 0.000 !flamemaster cc5h10ooh-do2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster cc5h11 2 440.735 5.041 0.000 0.000 0.000 !flamemaster cc5h11o2 2 546.691 5.698 0.000 0.000 0.000 !flamemaster cc5h11o2h 2 549.783 5.717 0.000 0.000 0.000 !flamemaster c-dc5h10o 2 492.434 5.369 0.000 0.000 0.000 !flamemaster ch2ch2coch3 2 440.584 5.040 0.000 0.000 0.000 !flamemaster ch2choohcoch3 2 546.562 5.698 0.000 0.000 0.000 !flamemaster ch3chcho 2 387.860 4.687 0.000 0.000 0.000 !flamemaster ch3chcoch3 2 440.584 5.040 0.000 0.000 0.000 !flamemaster ch3choococh3 2 546.562 5.698 0.000 0.000 0.000 !flamemaster ch3coch2o 2 447.639 5.086 0.000 0.000 0.000 !flamemaster ch3coch2o2 2 502.115 5.429 0.000 0.000 0.000 !flamemaster ch3coch2o2h 2 505.403 5.449 0.000 0.000 0.000 !flamemaster dc5h10ooh-a 2 546.691 5.698 0.000 0.000 0.000 !flamemaster dc5h10ooh-ao2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster dc5h10ooh-b 2 546.691 5.698 0.000 0.000 0.000 !flamemaster dc5h10ooh-bo2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster dc5h10ooh-c 2 546.691 5.698 0.000 0.000 0.000 !flamemaster dc5h10ooh-co2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster dc5h11 2 440.735 5.041 0.000 0.000 0.000 !flamemaster dc5h11o2 2 546.691 5.698 0.000 0.000 0.000 !flamemaster dc5h11o2h 2 549.783 5.717 0.000 0.000 0.000 !flamemaster ic3h5coc2h4p 2 527.994 5.587 0.000 0.000 0.000 !flamemaster ic3h5coc2h4s 2 527.994 5.587 0.000 0.000 0.000 !flamemaster ic3h5coc2h5 2 531.165 5.606 0.000 0.000 0.000 !flamemaster ic3h5coch2 2 482.331 5.306 0.000 0.000 0.000 !flamemaster ic3h5coch3 2 485.716 5.327 0.000 0.000 0.000 !flamemaster ic3h6chcoch2 2 527.994 5.587 0.000 0.000 0.000 !flamemaster ic3h6chcoch3 2 531.165 5.606 0.000 0.000 0.000 !flamemaster ic3h6coc2h3 2 527.994 5.587 0.000 0.000 0.000 !flamemaster ic3h6coc2h5 2 534.323 5.625 0.000 0.000 0.000 !flamemaster ic3h6coch3 2 489.084 5.348 0.000 0.000 0.000 !flamemaster ic3h7coc2h3 2 531.165 5.606 0.000 0.000 0.000 !flamemaster ic3h7coc2h4p 2 534.323 5.625 0.000 0.000 0.000 !flamemaster ic3h7coc2h4s 2 534.323 5.625 0.000 0.000 0.000 !flamemaster ic3h7coc2h5 2 537.467 5.643 0.000 0.000 0.000 !flamemaster ic3h7coch2 2 489.084 5.348 0.000 0.000 0.000 !flamemaster ic4h6q2-ii 2 597.176 5.992 0.000 0.000 0.000 !flamemaster ic4h7-i1 2 380.022 4.633 0.000 0.000 0.000 !flamemaster ic4h7ooh 2 498.949 5.410 0.000 0.000 0.000 !flamemaster ic4h8o 2 444.197 5.063 0.000 0.000 0.000 !flamemaster ic4h8ooh-i 2 502.252 5.430 0.000 0.000 0.000 !flamemaster ic4h8ooh-io2 2 600.078 6.009 0.000 0.000 0.000 !flamemaster ic4h8ooh-t 2 502.252 5.430 0.000 0.000 0.000 !flamemaster ic4h8ooh-to2 2 600.078 6.009 0.000 0.000 0.000 !flamemaster ic4h9o2 2 502.252 5.430 0.000 0.000 0.000 !flamemaster ic4h9o2h 2 505.540 5.450 0.000 0.000 0.000 !flamemaster ic4ketii 2 549.655 5.716 0.000 0.000 0.000 !flamemaster ic4ketit 2 549.655 5.716 0.000 0.000 0.000 !flamemaster ic5ketaa 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketab 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketac 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketad 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketca 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketcb 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketcd 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketda 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketdb 2 591.463 5.959 0.000 0.000 0.000 !flamemaster ic5ketdc 2 591.463 5.959 0.000 0.000 0.000 !flamemaster nc3h7coc2h4p 2 534.323 5.625 0.000 0.000 0.000 !flamemaster nc3h7coc2h4s 2 534.323 5.625 0.000 0.000 0.000 !flamemaster nc3h7coc2h5 2 537.467 5.643 0.000 0.000 0.000 !flamemaster nc3h7coch2 2 489.084 5.348 0.000 0.000 0.000 !flamemaster nc4h9coch2 2 534.323 5.625 0.000 0.000 0.000 !flamemaster nc4h9coch3 2 537.467 5.643 0.000 0.000 0.000 !flamemaster neo-c5h10o 2 492.434 5.369 0.000 0.000 0.000 !flamemaster neoc5h10ooh 2 546.691 5.698 0.000 0.000 0.000 !flamemaster neoc5h10ooh-o2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster neoc5h11 2 440.735 5.041 0.000 0.000 0.000 !flamemaster neoc5h11o 2 495.769 5.390 0.000 0.000 0.000 !flamemaster neoc5h11o2 2 546.691 5.698 0.000 0.000 0.000 !flamemaster neoc5h11o2h 2 549.783 5.717 0.000 0.000 0.000 !flamemaster neoc5h12 2 444.347 5.064 0.000 0.000 0.000 !flamemaster neoc5h9q2 2 639.455 6.230 0.000 0.000 0.000 !flamemaster neoc5h9q2-n 2 639.455 6.230 0.000 0.000 0.000 !flamemaster neoc5kejol 2 540.467 5.661 0.000 0.000 0.000 !flamemaster neoc5ket 2 591.463 5.959 0.000 0.000 0.000 !flamemaster neoc5ketox 2 540.467 5.661 0.000 0.000 0.000 !flamemaster o2c4h8cho 2 588.531 5.942 0.000 0.000 0.000 !flamemaster o2hc4h8co 2 588.531 5.942 0.000 0.000 0.000 !flamemaster sc3h5coch2 2 482.331 5.306 0.000 0.000 0.000 !flamemaster tc3h6coc2h3 2 527.994 5.587 0.000 0.000 0.000 !flamemaster tc3h6coc2h5 2 534.323 5.625 0.000 0.000 0.000 !flamemaster tc3h6coch3 2 489.084 5.348 0.000 0.000 0.000 !flamemaster tc4h8cho 2 489.084 5.348 0.000 0.000 0.000 !flamemaster tc4h8ooh-i 2 502.252 5.430 0.000 0.000 0.000 !flamemaster tc4h8ooh-io2 2 600.078 6.009 0.000 0.000 0.000 !flamemaster tc4h9o2 2 502.252 5.430 0.000 0.000 0.000 !flamemaster tc4h9o2h 2 505.540 5.450 0.000 0.000 0.000 !flamemaster ch2o2hcho 2 436.000 3.970 0.000 0.000 2.000 !wjp based on ch3cho o2hc4h7cho 2 464.2 5.009 2.6 0.0 1.0 !wjp based on nc3h7cho ch3choohcoch3 2 454.0 5.413 3.3 0.0 1.0 !wjp based on methylethylketone (c2h5coch3) ic3h6chcho 2 476.0 5.778 2.6 0.0 1.0 !wjp based on nc4h9cho (pentanal) ic3h6chco 2 476.0 5.778 2.6 0.0 1.0 !wjp based on nc4h9cho (pentanal) ac3h5chcho 2 476.0 5.778 2.6 0.0 1.0 !wjp based on nc4h9cho (pentanal) c4h8oh-1o2 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) c4h8oh-2o2 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) pc4h8oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) sc4h8oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) ic4h8o2h-i 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) ic4h8o2h-t 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) tc4h8o2h-i 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) ch2och2o2h 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 xc7h13ooh-y2 2 437.3 6.168 0.0 0.0 1.0 ! wjp neoc7h16 xc7h13o-y2 2 437.3 6.168 0.0 0.0 1.0 ! wjp neoc7h16 c6h101-3 2 426.3 5.51 0 0 1 !!! c6h10 c6h101-4 2 426.3 5.51 0 0 1 !!! c6h10 c6h101-5 2 415.0 5.715 0.0 0.0 1.0 !!! c6h10 c6h10-15 2 415.0 5.715 0.0 0.0 1.0 ! wjp, 1,5-hexadiene, tcpc, poling 4th ed. c6h102-4 2 426.3 5.51 0 0 1 !!! c6h10 etes1 2 537.467 5.643 0 0 0 !!! c6h12o1-2 mvox 2 537.467 5.643 0 0 0 !!! c6h12o1-2 vthf 2 537.467 5.643 0 0 0 !!! c6h12o1-2 edhf 2 537.467 5.643 0 0 0 !!! c6h12o1-2 etc6 2 537.467 5.643 0 0 0 !!! c6h12o1-2 kes1 2 537.467 5.643 0 0 0 !!! c6h12o1-2 c6h111o2h-3 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h111o2h-4 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h111o2h-5 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h111o2h-6 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h112o2h-4 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h112o2h-5 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h112o2h-6 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h113o2h-2 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h113o2h-1 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 nc6d1ket34 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket35 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket36 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket43 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket45 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket46 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket53 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket54 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket56 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket63 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket64 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d1ket65 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d2ket45 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d2ket46 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d2ket54 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d2ket56 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d2ket64 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d2ket65 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d3ket12 2 467 6.548 1.8 0 1 !!! nc6ket24 nc6d3ket21 2 467 6.548 1.8 0 1 !!! nc6ket24 c6h112o2-1 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h111o2-3 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h111o2-4 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h111o2-5 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h111o2-6 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h112o2-4 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h112o2-5 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h112o2-6 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h113o2-1 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h113o2-2 2 588.653 5.943 0 0 0 !!! c6h13o2-1 c6h101ooh3-4 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh3-5 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh3-6 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh4-3 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh4-5 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh4-6 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh5-3 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh5-4 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh5-6 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh6-3 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh6-4 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh6-5 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h101ooh3-4o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh3-5o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh3-6o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh4-3o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh4-5o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh4-6o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh5-3o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh5-4o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh5-6o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh6-3o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh6-4o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h101ooh6-5o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h102ooh5-4 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h103ooh1-2 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h102ooh4-5 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h102ooh4-6 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h102ooh5-6 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h102ooh6-4 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h102ooh6-5 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h103ooh2-1 2 591.585 5.96 0 0 0 !!! c6h13o2h-2 c6h102ooh4-5o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h102ooh4-6o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h102ooh5-4o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h102ooh5-6o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h102ooh6-4o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h102ooh6-5o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h103ooh2-1o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c6h103ooh1-2o2 2 677.149 6.436 0 0 0 !!! c6h12ooh1-2o2 c2h3coc3h7 2 541.5 5.674 1.8 0 1 !!! fc6h13o !c5h81-4 2 386.2 5.489 0.4 0 1 !!! c5h10-1 ac5h9-a2 2 386.6 5.532 0.5 0 1 !!! ac5h10 ac5h9-c 2 386.6 5.532 0.5 0 1 !!! ac5h10 ac5h9-d 2 386.6 5.532 0.5 0 1 !!! ac5h10 cc5h9-a 2 386.6 5.532 0.5 0 1 !!! ac5h10 cc5h9-b 2 386.6 5.532 0.5 0 1 !!! ac5h10 ac5h9o-a2 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene ac5h9o-c 2 430.1 5.833 0 0 1 !!! ic6h13 cc5h9o-b 2 397.9 5.767 0 0 1 !!! neoc6h12 ac5h10oh 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene bc5h10oh 2 397.9 5.767 0 0 1 !!! neoc6h12 cc5h10oh 2 397.9 5.767 0 0 1 !!! neoc6h13 ao2c5h10oh 2 541.5 5.674 1.8 0 1 !!! ec6h13o2h bo2c5h10oh 2 541.5 5.674 1.8 0 1 !!! ec6h13o2h co2c5h10oh 2 541.5 5.674 1.8 0 1 !!! ec6h13o2h cc6h12 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene ac6h11-a2 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene ac6h11-c 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene ac6h11-d 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene ac6h11-e 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene bc6h11-e 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene cc6h11-a 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene cc6h11-b 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene cc6h11-d 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene dc6h11-a 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene dc6h11-b 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene dc6h11-c 2 430.1 5.833 0 0 1 !!! 2-methyl-2-pentene ac6h11o-c 2 437.3 6.168 0 0 1 !!! 2-4c7h16 dc6h11o-c 2 437.3 6.168 0 0 1 !!! 2-4c7h16 cc6h13o 2 437.3 6.168 0 0 1 !!! 2-4c7h16 ac6h12oh 2 437.3 6.168 0 0 1 !!! 2-4c7h16 bc6h12oh 2 437.3 6.168 0 0 1 !!! 2-4c7h16 cc6h12oh 2 437.3 6.168 0 0 1 !!! 2-4c7h16 dc6h12oh 2 437.3 6.168 0 0 1 !!! 2-4c7h16 ao2c6h12oh 2 561 6.317 1.7 0 1 !!! nc7h15o2 bo2c6h12oh 2 561 6.317 1.7 0 1 !!! nc7h15o2 co2c6h12oh 2 561 6.317 1.7 0 1 !!! nc7h15o2 do2c6h12oh 2 561 6.317 1.7 0 1 !!! nc7h15o2 c5h91-2 2 386.2 5.489 0.4 0 1 !!! c5h10-1 !ic5h8 2 382.1 5.548 0 0 1 !!! ic5h12 ic5h8 2 396.5 5.419 0.3 0.0 1.0 ! wjp: isoprene, tcpc, poling 4th ed. !ic5h7 2 382.1 5.548 0 0 1 !!! ic5h12 ic5h7 2 396.5 5.419 0.3 0.0 1.0 ! wjp: isoprene, tcpc, poling 4th ed. ic5h7o 2 430.1 5.833 ! ! ! added for Marcos c0-c7 mech c5h81-3 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81-4 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h91o2-3 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h91o2-4 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h91o2-5 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh3-4 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh3-5 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh4-3 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh4-5 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh5-4 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh5-3 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h92o2-1 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh3-4o2 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh3-5o2 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh4-3o2 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh4-5o2 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh5-3o2 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 c5h81ooh5-4o2 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 nc5d1ket34 1 449.68 5.33 0.4 0.0 1.0 ! calc SMS 2010 nc5d1ket35 1 386.5 5.504 0.4 0.0 1.0 ! calc SMS 2010 nc5d1ket43 1 386.5 5.504 0.4 0.0 1.0 ! calc SMS 2010 nc5d1ket45 1 386.5 5.504 0.4 0.0 1.0 ! calc SMS 2010 nc5d1ket53 1 386.5 5.504 0.4 0.0 1.0 ! calc SMS 2010 nc5d1ket54 1 386.5 5.504 0.4 0.0 1.0 ! calc SMS 2010 cy3c5h8o 1 386.5 5.504 0.4 0.0 1.0 ! calc SMS 2010 ! !New Transport data by S.M. Sarathy fo c8-c16 n-alkanes and c7-c20 2-methylalkanes mechanism (Feb 2011) !Recommended L-J parameters from Mourits et al. can. J. chem 1977 (SMS - Mourits 1977) !calculations for L-J parameters (cD and PW) are based on Tc, Pc, and Tb !Dipole Moments (D) are based on experimental data !Polarazibilites (P) are either measured or calculated using an empirical correlation by Bosque ! ! ! ! high Temperature n-alkanes : Alkanes, akyls, alkenes, and alkenyls nc8h18 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h16-1 2 608.98 6.11 0 15.12 1 !calc c8h16-2 2 608.98 6.11 0 15.12 1 !calc c8h16-3 2 608.98 6.11 0 15.12 1 !calc c8h16-4 2 608.98 6.11 0 15.12 1 !calc c8h15 2 608.98 6.11 0 15.12 1 !same as c8h16-1 ! nc9h20 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h18-1 2 654.06 6.35 0 16.97 1 ! calc Mani 2010 c9h18-2 2 654.06 6.35 0 16.97 1 ! calc Mani 2010 c9h18-3 2 654.06 6.35 0 16.97 1 ! calc Mani 2010 c9h18-4 2 654.06 6.35 0 16.97 1 ! calc Mani 2010 c9h17 2 654.06 6.35 0 16.97 1 ! calc Mani 2010 ! ! nc10h22 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h20-1 2 698.20 6.59 0 18.82 1 ! calc Mani 2010 c10h20-2 2 698.20 6.59 0 18.82 1 ! calc Mani 2010 c10h20-3 2 698.20 6.59 0 18.82 1 ! calc Mani 2010 c10h20-4 2 698.20 6.59 0 18.82 1 ! calc Mani 2010 c10h20-5 2 698.20 6.59 0 18.82 1 ! calc Mani 2010 c10h19 2 698.20 6.59 0 18.82 1 ! calc Mani 2010 ! nc11h24 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h22-1 2 748.55 6.73 0 20.67 1 ! calc Mani 2010 c11h22-2 2 748.55 6.73 0 20.67 1 ! calc Mani 2010 c11h22-3 2 748.55 6.73 0 20.67 1 ! calc Mani 2010 c11h22-4 2 748.55 6.73 0 20.67 1 ! calc Mani 2010 c11h22-5 2 748.55 6.73 0 20.67 1 ! calc Mani 2010 c11h21 2 748.55 6.73 0 20.67 1 ! calc Mani 2010 ! ! nc12h26 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h24-1 2 787.05 6.93 0 22.52 1 ! calc Mani 2010 c12h24-2 2 787.05 6.93 0 22.52 1 ! calc Mani 2010 c12h24-3 2 787.05 6.93 0 22.52 1 ! calc Mani 2010 c12h24-4 2 787.05 6.93 0 22.52 1 ! calc Mani 2010 c12h24-5 2 787.05 6.93 0 22.52 1 ! calc Mani 2010 c12h24-6 2 787.05 6.93 0 22.52 1 ! calc Mani 2010 c12h23 2 787.05 6.93 0 22.52 1 ! calc Mani 2010 ! ! ! ! nc13h28 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h26-1 2 844.40 7.10 0 24.37 1 ! calc Mani 2010 c13h26-2 2 844.40 7.10 0 24.37 1 ! calc Mani 2010 c13h26-3 2 844.40 7.10 0 24.37 1 ! calc Mani 2010 c13h26-4 2 844.40 7.10 0 24.37 1 ! calc Mani 2010 c13h26-5 2 844.40 7.10 0 24.37 1 ! calc Mani 2010 c13h26-6 2 844.40 7.10 0 24.37 1 ! calc Mani 2010 c13h25 2 844.40 7.10 0 24.37 1 ! calc Mani 2010 ! ! nc14h30 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h28-1 2 878.89 7.32 0 26.22 1 ! calc Mani 2010 c14h28-2 2 878.89 7.32 0 26.22 1 ! calc Mani 2010 c14h28-3 2 878.89 7.32 0 26.22 1 ! calc Mani 2010 c14h28-4 2 878.89 7.32 0 26.22 1 ! calc Mani 2010 c14h28-5 2 878.89 7.32 0 26.22 1 ! calc Mani 2010 c14h28-6 2 878.89 7.32 0 26.22 1 ! calc Mani 2010 c14h28-7 2 878.89 7.32 0 26.22 1 ! calc Mani 2010 c14h27 2 878.89 7.32 0 26.22 1 ! calc Mani 2010 ! ! nc15h32 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h30-1 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 c15h30-2 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 c15h30-3 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 c15h30-4 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 c15h30-5 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 c15h30-6 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 c15h30-7 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 c15h29 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 ! ! nc16h34 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33-1 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33-2 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33-3 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33-4 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33-5 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33-6 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33-7 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33-8 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h32-1 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 c16h32-2 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 c16h32-3 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 c16h32-4 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 c16h32-5 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 c16h32-6 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 c16h32-7 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 c16h32-8 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 c16h31 2 943.77 7.70 0 29.92 1 ! calc Mani 2010 ! ! nc17h36 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h35-1 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h35-2 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h35-3 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h35-4 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h35-5 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h35-6 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h35-7 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h35-8 2.00 966.83 7.87 0.00 32.11 1 ! calc Mani 2010 c17h34-1 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 c17h34-2 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 c17h34-3 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 c17h34-4 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 c17h34-5 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 c17h34-6 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 c17h34-7 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 c17h34-8 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 c17h33 2 996.69 7.70 0 31.77 1 ! calc Mani 2010 ! nc18h38 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-1 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-2 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-3 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-4 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-5 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-6 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-7 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-8 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h37-9 2.00 1030.94 7.85 0.00 33.96 1 ! calc Mani 2010 c18h36-1 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h36-2 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h36-3 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h36-4 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h36-5 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h36-6 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h36-7 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h36-8 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h36-9 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 c18h35 2 1051.92 7.71 0 33.62 1 ! calc Mani 2010 ! ! nc19h40 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-1 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-2 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-3 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-4 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-5 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-6 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-7 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-8 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h39-9 2.00 1047.05 8.15 0.00 35.81 1 ! calc Mani 2010 c19h38-1 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h38-2 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h38-3 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h38-4 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h38-5 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h38-6 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h38-7 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h38-8 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h38-9 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 c19h37 2.00 1059.87 7.98 0.00 35.47 1.00 ! calc Mani 2010 ! ! nc20h42 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-1 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-2 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-3 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-4 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-5 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-6 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-7 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-8 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-9 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h41-10 2.00 1065.70 8.39 0.00 37.66 1 ! calc Mani 2010 c20h40-1 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-2 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-3 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-4 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-5 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-6 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-7 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-8 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-9 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h40-10 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 c20h39 2.00 1064.48 8.28 0.00 37.32 1.00 ! calc Mani 2010 ! ! ! ! ! Low Temperature n-alkanes Mech: RO, RO2, QOOh, cyclic Ethers, Ketohydroperoxides, and large oxygenates ! ! Gross simplifications are currently made for all these species. The transport parameters are considered ! the same as the species' corresponding stable alkane. This simplification is unlikely to significantly ! affect numerical simulations these species are found in very small concentrations. Improved estimates ! will be provided when available. ! ! ! ! ! ! c16h33o-1 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o-2 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o-3 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o-4 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o-5 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o-6 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o-7 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o-8 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2-1 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2-2 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2-3 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2-4 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2-5 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2-6 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2-7 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2-8 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 c16h33o2h-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16h33o2h-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh1-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh1-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh1-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh1-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-10 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-10 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-11 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-10 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-11 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-12 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh1-2o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh1-3o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh1-4o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh1-5o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-1o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-3o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-4o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-5o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh2-6o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-1o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-2o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-4o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-5o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-6o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh3-7o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-1o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-2o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-3o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-5o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-6o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-7o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh4-8o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-1o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-2o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-3o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-4o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-6o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-7o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-8o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh5-9o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-2o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-3o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-4o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-5o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-7o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-8o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-9o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh6-10o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-3o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-4o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-5o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-6o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-8o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-9o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-10o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh7-11o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-4o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-5o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-6o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-7o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-9o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-10o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-11o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ooh8-12o2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o1-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o1-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o1-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o1-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o2-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o2-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o2-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o2-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o3-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o3-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o3-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o3-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o4-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o4-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o4-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o4-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o5-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o5-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o5-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o5-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o6-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o6-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o6-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o6-10 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o7-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o7-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o7-10 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16o8-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket1-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket1-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket1-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket1-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket2-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket2-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket2-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket2-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket2-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket3-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket3-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket3-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket3-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket3-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket3-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket4-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket4-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket4-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket4-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket4-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket4-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket4-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket5-1 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket5-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket5-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket5-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket5-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket5-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket5-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket5-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket6-2 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket6-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket6-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket6-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket6-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket6-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket6-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket6-10 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket7-3 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket7-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket7-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket7-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket7-8 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket7-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket7-10 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket7-11 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket8-4 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket8-5 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket8-6 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket8-7 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket8-9 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket8-10 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket8-11 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 c16ket8-12 2 938.92 7.73 0 30.26 1 ! calc Mani 2010 ! ! ! c15h31o-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2h-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2h-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2h-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2h-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2h-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2h-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2h-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15h31o2h-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh1-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh1-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh1-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh1-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-10 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-10 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-11 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh8-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh8-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh8-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh8-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh1-2o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh1-3o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh1-4o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh1-5o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-1o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-3o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-4o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-5o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh2-6o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-1o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-2o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-4o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-5o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-6o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh3-7o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-1o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-2o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-3o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-5o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-6o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-7o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh4-8o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-1o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-2o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-3o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-4o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-6o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-7o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-8o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh5-9o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-2o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-3o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-4o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-5o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-7o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-8o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-9o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh6-10o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-3o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-4o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-5o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-6o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-8o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-9o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-10o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh7-11o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh8-4o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh8-5o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh8-6o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ooh8-7o2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o1-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o1-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o1-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o1-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o2-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o2-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o2-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o2-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o3-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o3-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o3-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o3-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o4-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o4-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o4-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o4-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o5-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o5-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o5-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o5-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o6-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o6-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o6-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o6-10 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o7-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15o7-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket1-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket1-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket1-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket1-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket2-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket2-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket2-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket2-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket2-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket3-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket3-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket3-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket3-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket3-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket3-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket4-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket4-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket4-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket4-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket4-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket4-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket4-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket5-1 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket5-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket5-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket5-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket5-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket5-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket5-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket5-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket6-2 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket6-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket6-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket6-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket6-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket6-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket6-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket6-10 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket7-3 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket7-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket7-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket7-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket7-8 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket7-9 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket7-10 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket7-11 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket8-4 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket8-5 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket8-6 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 c15ket8-7 2.00 904.87 7.58 0.00 28.41 1 ! calc Mani 2010 ! ! c14h29o-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2h-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2h-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2h-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2h-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2h-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2h-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14h29o2h-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh1-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh1-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh1-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh1-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-9 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-9 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-10 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-9 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-10 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-11 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh1-2o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh1-3o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh1-4o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh1-5o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-1o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-3o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-4o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-5o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh2-6o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-1o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-2o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-4o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-5o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-6o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh3-7o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-1o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-2o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-3o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-5o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-6o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-7o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh4-8o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-1o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-2o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-3o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-4o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-6o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-7o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-8o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh5-9o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-2o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-3o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-4o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-5o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-7o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-8o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-9o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh6-10o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-3o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-4o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-5o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-6o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-8o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-9o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-10o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ooh7-11o2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o1-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o1-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o1-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o1-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o2-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o2-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o2-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o2-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o3-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o3-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o3-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o3-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o4-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o4-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o4-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o4-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o5-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o5-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o5-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o5-9 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o6-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o6-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o6-9 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14o7-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket1-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket1-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket1-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket1-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket2-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket2-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket2-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket2-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket2-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket3-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket3-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket3-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket3-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket3-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket3-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket4-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket4-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket4-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket4-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket4-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket4-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket4-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket5-1 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket5-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket5-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket5-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket5-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket5-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket5-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket5-9 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket6-2 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket6-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket6-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket6-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket6-7 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket6-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket6-9 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket6-10 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket7-3 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket7-4 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket7-5 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket7-6 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket7-8 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket7-9 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket7-10 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 c14ket7-11 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 ! ! c13h27o-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2h-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2h-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2h-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2h-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2h-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2h-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13h27o2h-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh1-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh1-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh1-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh1-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-9 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-9 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-10 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh7-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh7-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh7-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh7-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh1-2o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh1-3o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh1-4o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh1-5o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-1o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-3o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-4o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-5o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh2-6o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-1o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-2o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-4o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-5o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-6o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh3-7o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-1o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-2o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-3o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-5o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-6o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-7o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh4-8o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-1o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-2o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-3o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-4o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-6o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-7o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-8o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh5-9o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-2o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-3o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-4o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-5o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-7o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-8o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-9o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh6-10o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh7-3o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh7-4o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh7-5o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ooh7-6o2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o1-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o1-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o1-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o1-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o2-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o2-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o2-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o2-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o3-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o3-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o3-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o3-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o4-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o4-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o4-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o4-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o5-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o5-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o5-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o5-9 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o6-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13o6-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket1-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket1-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket1-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket1-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket2-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket2-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket2-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket2-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket2-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket3-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket3-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket3-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket3-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket3-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket3-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket4-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket4-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket4-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket4-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket4-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket4-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket4-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket5-1 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket5-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket5-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket5-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket5-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket5-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket5-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket5-9 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket6-2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket6-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket6-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket6-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket6-7 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket6-8 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket6-9 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket6-10 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket7-3 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket7-4 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket7-5 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c13ket7-6 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 ! ! c12h25o-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2h-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2h-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2h-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2h-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2h-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12h25o2h-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh1-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh1-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh1-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh1-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-8 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-8 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-9 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-8 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-9 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-10 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh1-2o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh1-3o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh1-4o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh1-5o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-1o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-3o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-4o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-5o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh2-6o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-1o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-2o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-4o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-5o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-6o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh3-7o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-1o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-2o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-3o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-5o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-6o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-7o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh4-8o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-1o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-2o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-3o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-4o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-6o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-7o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-8o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh5-9o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-2o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-3o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-4o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-5o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-7o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-8o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-9o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ooh6-10o2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o1-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o1-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o1-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o1-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o2-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o2-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o2-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o2-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o3-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o3-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o3-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o3-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o4-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o4-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o4-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o4-8 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o5-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o5-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o5-8 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12o6-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket1-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket1-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket1-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket1-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket2-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket2-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket2-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket2-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket2-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket3-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket3-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket3-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket3-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket3-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket3-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket4-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket4-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket4-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket4-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket4-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket4-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket4-8 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket5-1 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket5-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket5-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket5-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket5-6 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket5-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket5-8 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket5-9 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket6-2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket6-3 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket6-4 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket6-5 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket6-7 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket6-8 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket6-9 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c12ket6-10 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 ! ! c11h23o-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2h-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2h-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2h-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2h-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2h-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11h23o2h-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh1-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh1-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh1-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh1-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-8 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-8 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-9 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh6-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh6-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh6-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh6-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh1-2o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh1-3o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh1-4o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh1-5o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-1o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-3o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-4o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-5o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh2-6o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-1o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-2o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-4o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-5o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-6o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh3-7o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-1o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-2o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-3o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-5o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-6o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-7o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh4-8o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-1o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-2o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-3o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-4o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-6o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-7o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-8o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh5-9o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh6-2o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh6-3o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh6-4o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ooh6-5o2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o1-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o1-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o1-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o1-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o2-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o2-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o2-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o2-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o3-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o3-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o3-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o3-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o4-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o4-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o4-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o4-8 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o5-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11o5-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket1-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket1-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket1-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket1-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket2-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket2-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket2-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket2-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket2-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket3-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket3-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket3-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket3-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket3-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket3-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket4-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket4-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket4-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket4-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket4-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket4-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket4-8 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket5-1 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket5-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket5-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket5-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket5-6 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket5-7 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket5-8 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket5-9 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket6-2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket6-3 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket6-4 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c11ket6-5 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 ! ! c10h21o-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2h-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2h-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2h-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2h-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10h21o2h-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh1-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh1-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh1-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh1-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-7 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-7 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-8 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-7 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-8 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-9 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh1-2o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh1-3o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh1-4o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh1-5o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-1o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-3o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-4o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-5o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh2-6o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-1o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-2o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-4o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-5o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-6o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh3-7o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-1o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-2o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-3o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-5o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-6o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-7o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh4-8o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-1o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-2o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-3o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-4o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-6o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-7o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-8o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ooh5-9o2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o1-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o1-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o1-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o1-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o2-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o2-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o2-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o2-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o3-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o3-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o3-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o3-7 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o4-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o4-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o4-7 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10o5-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket1-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket1-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket1-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket1-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket2-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket2-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket2-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket2-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket2-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket3-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket3-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket3-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket3-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket3-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket3-7 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket4-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket4-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket4-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket4-5 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket4-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket4-7 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket4-8 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket5-1 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket5-2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket5-3 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket5-4 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket5-6 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket5-7 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket5-8 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c10ket5-9 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 ! ! c9h19o-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2h-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2h-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2h-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2h-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9h19o2h-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh1-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh1-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh1-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh1-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-7 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-7 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-8 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh5-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh5-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh5-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh5-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh1-2o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh1-3o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh1-4o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh1-5o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-1o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-3o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-4o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-5o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh2-6o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-1o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-2o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-4o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-5o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-6o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh3-7o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-1o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-2o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-3o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-5o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-6o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-7o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh4-8o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh5-1o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh5-2o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh5-3o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ooh5-4o2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o1-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o1-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o1-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o1-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o2-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o2-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o2-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o2-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o3-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o3-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o3-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o3-7 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o4-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9o4-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket1-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket1-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket1-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket1-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket2-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket2-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket2-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket2-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket2-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket3-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket3-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket3-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket3-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket3-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket3-7 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket4-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket4-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket4-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket4-5 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket4-6 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket4-7 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket4-8 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket5-1 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket5-2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket5-3 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c9ket5-4 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 ! ! c8h17o-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o2-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o2-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o2-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o2-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o2h-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o2h-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o2h-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8h17o2h-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh1-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh1-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh1-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh1-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-6 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-6 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-7 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-6 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-7 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-8 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh1-2o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh1-3o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh1-4o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh1-5o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-1o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-3o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-4o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-5o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh2-6o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-1o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-2o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-4o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-5o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-6o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh3-7o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-1o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-2o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-3o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-5o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-6o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-7o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ooh4-8o2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o1-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o1-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o1-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o1-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o2-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o2-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o2-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o2-6 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o3-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o3-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o3-6 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8o4-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket1-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket1-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket1-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket1-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket2-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket2-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket2-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket2-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket2-6 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket3-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket3-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket3-4 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket3-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket3-6 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket3-7 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket4-1 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket4-2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket4-3 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket4-5 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket4-6 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket4-7 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c8ket4-8 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 ! ! ! large aldehydes ! ! nc16h33cho 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 nc15h31cho 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 nc14h29cho 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 nc13h27cho 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 nc12h25cho 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 nc11h23cho 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 nc10h21cho 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 nc9h19cho 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 nc8h17cho 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 nc7h15cho 2 534.5 6.24 2.58 15 1 !same as nc6h13co nc6h13cho 2 534.5 6.24 2.58 13.5 1 !calc nc16h33co 2 925.02 7.38 0 28.07 1 ! calc Mani 2010 nc15h31co 2.00 938.92 7.73 0.00 30.26 1 ! calc Mani 2010 nc14h29co 2.00 857.18 7.48 0.00 26.56 1 ! calc Mani 2010 nc13h27co 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 nc12h25co 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 nc11h23co 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 nc10h21co 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 nc9h19co 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 nc8h17co 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 nc7h15co 2 534.5 6.24 2.58 15 1 !same as nc6h13co nc6h13co 2 534.5 6.24 2.58 13.5 1 !same as nc6h13cho ! ! c12h25coch2 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c11h23coch2 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c10h21coch2 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c9h19coch2 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c8h17coch2 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c7h15coch2 2 534.5 6.24 2.58 15 1 !same as nc6h13co c6h13coch2 2 534.5 6.24 2.58 13.5 1 !same as nc6h13cho c5h11coch2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c13h27coch2 2.00 826.52 7.27 0.00 24.71 1 ! calc Mani 2010 c12coc2h4p 2.00 789.16 7.06 0.00 22.75 1 ! calc Mani 2010 c11coc2h4p 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c10coc2h4p 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c9coc2h4p 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c8coc2h4p 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c7coc2h4p 2 534.5 6.24 2.58 15 1 !same as nc6h13cho c6coc2h4p 2 534.5 6.24 2.58 13.5 1 !same as nc6h13cho c5coc2h4p 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c4coc2h4p 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3, tcpc, poling, 5th edition, ! ! c11coc3h6p 2.00 754.20 6.80 0.00 21.03 1 ! calc Mani 2010 c10coc3h6p 2 704.92 6.69 0 19.1 1 ! calc Mani 2010 c9coc3h6p 2 658.90 6.49 0 17.36 1 ! calc Mani 2010 c8coc3h6p 2 612.84 6.27 0 15.9 1 ! calc Mani 2010 c7coc3h6p 2 534.5 6.24 2.58 15 1 !same as nc6h13coh c6coc3h6p 2 534.5 6.24 2.58 13.5 1 !same as nc6h13cho c5coc3h6p 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c4coc3h6p 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3, tcpc, poling, 5th edition, c3coc3h6p 2 534.323 5.625 0.000 0.000 0.000 !flamemaster ! ! nc3h7coc2h3 2 534.323 5.625 0.000 0.000 0.000 !flamemaster nc4h9coc2h3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3, tcpc, poling, 5th edition, c5h11coc2h3 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c6h13coc2h3 2 534.5 6.24 2.58 13.5 1 !same as nc6h13cho ! nc3h7chco 2 534.323 5.625 0.000 0.000 0.000 !flamemaster nc4h9chco 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3, tcpc, poling, 5th edition, c5h11chco 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c6h13chco 2 534.5 6.24 2.58 13.5 1 !same as nc6h13cho c7h15chco 2 534.5 6.24 2.58 15 1 !same as nc6h13cho ! ic18h37cho 2 1173.49 7.79 0 35.81 1 ic17h35cho 2 1123.90 7.72 0 33.96 1 ic16h33cho 2 1074.78 7.64 0 32.11 1 ic15h31cho 2 1026.05 7.56 0 30.26 1 ic14h29cho 2 977.66 7.46 0 28.41 1 ic13h27cho 2 929.53 7.35 0 26.56 1 ic12h25cho 2 881.60 7.24 0 24.71 1 ic11h23cho 2 833.77 7.11 0 22.75 1 ic10h21cho 2 731.27 6.87 0 21.03 1 ic9h19cho 2 686.11 6.68 0 19.1 1 ic8h17cho 2 652.84 6.40 0 17.36 1 ic7h15cho 2 596.05 6.24 0 15.9 1 ic6h13cho 2 546.85 5.99 0 13.61 1 ! ! ic18h37co 2 1173.49 7.79 0 35.81 1 ic17h35co 2 1123.90 7.72 0 33.96 1 ic16h33co 2 1074.78 7.64 0 32.11 1 ic15h31co 2 1026.05 7.56 0 30.26 1 ic14h29co 2 977.66 7.46 0 28.41 1 ic13h27co 2 929.53 7.35 0 26.56 1 ic12h25co 2 881.60 7.24 0 24.71 1 ic11h23co 2 833.77 7.11 0 22.75 1 ic10h21co 2 731.27 6.87 0 21.03 1 ic9h19co 2 686.11 6.68 0 19.1 1 ic8h17co 2 652.84 6.40 0 17.36 1 ic7h15co 2 596.05 6.24 0 15.9 1 ic6h13co 2 546.85 5.99 0 13.61 1 ! ! ! nc15h31coch2 2 1123.9 7.72 0 33.96 1 nc14h29coch2 2 1074.78 7.64 0 32.11 1 nc13h27coch2 2 1026.05 7.56 0 30.26 1 nc12h25coch2 2 977.66 7.46 0 28.41 1 nc11h23coch2 2 929.53 7.35 0 26.56 1 nc10h21coch2 2 881.6 7.24 0 24.71 1 nc9h19coch2 2 833.77 7.11 0 22.75 1 nc8h17coch2 2 731.27 6.87 0 21.03 1 nc7h15coch2 2 686.11 6.68 0 19.1 1 nc6h13coch2 2 652.84 6.4 0 17.36 1 nc5h11coch2 2 596.05 6.24 0 15.9 1 ! ! ic17h35coch2 2 1173.49 7.79 0 35.81 1 ic16h33coch2 2 1123.9 7.72 0 33.96 1 ic15h31coch2 2 1074.78 7.64 0 32.11 1 ic14h29coch2 2 1026.05 7.56 0 30.26 1 ic13h27coch2 2 977.66 7.46 0 28.41 1 ic12h25coch2 2 929.53 7.35 0 26.56 1 ic11h23coch2 2 881.6 7.24 0 24.71 1 ic10h21coch2 2 833.77 7.11 0 22.75 1 ic9h19coch2 2 731.27 6.87 0 21.03 1 ic8h17coch2 2 686.11 6.68 0 19.1 1 ic7h15coch2 2 652.84 6.4 0 17.36 1 ic6h13coch2 2 596.05 6.24 0 15.9 1 ic5h11coch2 2 546.85 5.99 0 13.61 1 ! ! nc16h33coc2h4p 2 1173.49 7.79 0 35.81 1 nc15h31coc2h4p 2 1123.9 7.72 0 33.96 1 nc14h29coc2h4p 2 1074.78 7.64 0 32.11 1 nc13h27coc2h4p 2 1026.05 7.56 0 30.26 1 nc12h25coc2h4p 2 977.66 7.46 0 28.41 1 nc11h23coc2h4p 2 929.53 7.35 0 26.56 1 nc10h21coc2h4p 2 881.6 7.24 0 24.71 1 nc9h19coc2h4p 2 833.77 7.11 0 22.75 1 nc8h17coc2h4p 2 731.27 6.87 0 21.03 1 nc7h15coc2h4p 2 686.11 6.68 0 19.1 1 nc6h13coc2h4p 2 652.84 6.4 0 17.36 1 nc5h11coc2h4p 2 596.05 6.24 0 15.9 1 nc4h9coc2h4p 2 546.85 5.99 0 13.61 1 ! ! ic16h33coc2h4p 2 1173.49 7.79 0 35.81 1 ic15h31coc2h4p 2 1123.9 7.72 0 33.96 1 ic14h29coc2h4p 2 1074.78 7.64 0 32.11 1 ic13h27coc2h4p 2 1026.05 7.56 0 30.26 1 ic12h25coc2h4p 2 977.66 7.46 0 28.41 1 ic11h23coc2h4p 2 929.53 7.35 0 26.56 1 ic10h21coc2h4p 2 881.6 7.24 0 24.71 1 ic9h19coc2h4p 2 833.77 7.11 0 22.75 1 ic8h17coc2h4p 2 731.27 6.87 0 21.03 1 ic7h15coc2h4p 2 686.11 6.68 0 19.1 1 ic6h13coc2h4p 2 652.84 6.4 0 17.36 1 ic5h11coc2h4p 2 596.05 6.24 0 15.9 1 ic4h9coc2h4p 2 546.85 5.99 0 13.61 1 ! ! nc14h29coc2h3 2 1123.9 7.72 0 33.96 1 nc13h27coc2h3 2 1074.78 7.64 0 32.11 1 nc12h25coc2h3 2 1026.05 7.56 0 30.26 1 nc11h23coc2h3 2 977.66 7.46 0 28.41 1 nc10h21coc2h3 2 929.53 7.35 0 26.56 1 nc9h19coc2h3 2 881.6 7.24 0 24.71 1 nc8h17coc2h3 2 833.77 7.11 0 22.75 1 nc7h15coc2h3 2 731.27 6.87 0 21.03 1 nc6h13coc2h3 2 686.11 6.68 0 19.1 1 nc5h11coc2h3 2 652.84 6.4 0 17.36 1 ! ! nc13h27coc3h6p 2 1123.9 7.72 0 33.96 1 nc12h25coc3h6p 2 1074.78 7.64 0 32.11 1 nc11h23coc3h6p 2 1026.05 7.56 0 30.26 1 nc10h21coc3h6p 2 977.66 7.46 0 28.41 1 nc9h19coc3h6p 2 929.53 7.35 0 26.56 1 nc8h17coc3h6p 2 881.6 7.24 0 24.71 1 nc7h15coc3h6p 2 833.77 7.11 0 22.75 1 nc6h13coc3h6p 2 731.27 6.87 0 21.03 1 nc5h11coc3h6p 2 686.11 6.68 0 19.1 1 nc4h9coc3h6p 2 652.84 6.4 0 17.36 1 nc3h7coc3h6p 2 596.05 6.24 0 15.9 1 ! ! ic15h31coc3h6p 2 1173.49 7.79 0 35.81 1 ic14h29coc3h6p 2 1123.9 7.72 0 33.96 1 ic13h27coc3h6p 2 1074.78 7.64 0 32.11 1 ic12h25coc3h6p 2 1026.05 7.56 0 30.26 1 ic11h23coc3h6p 2 977.66 7.46 0 28.41 1 ic10h21coc3h6p 2 929.53 7.35 0 26.56 1 ic9h19coc3h6p 2 881.6 7.24 0 24.71 1 ic8h17coc3h6p 2 833.77 7.11 0 22.75 1 ic7h15coc3h6p 2 731.27 6.87 0 21.03 1 ic6h13coc3h6p 2 686.11 6.68 0 19.1 1 ic5h11coc3h6p 2 652.84 6.4 0 17.36 1 ic4h9coc3h6p 2 596.05 6.24 0 15.9 1 ic3h7coc3h6p 2 546.85 5.99 0 13.61 1 ! ! nc5h11chco 2 596.05 6.24 0 15.9 1 nc6h13chco 2 652.84 6.4 0 17.36 1 nc7h15chco 2 686.11 6.68 0 19.1 1 nc8h17chco 2 731.27 6.87 0 21.03 1 nc9h19chco 2 833.77 7.11 0 22.75 1 nc10h21chco 2 881.6 7.24 0 24.71 1 nc11h23chco 2 929.53 7.35 0 26.56 1 nc12h25chco 2 977.66 7.46 0 28.41 1 nc13h27chco 2 1026.05 7.56 0 30.26 1 nc14h29chco 2 1074.78 7.64 0 32.11 1 ! ! High Temperature 2-methylalkanes species ! Low Temperature 2-methylalkanes Mech: RO, RO2, QOOh, cyclic Ethers, Ketohydroperoxides, and large oxygenates ! ! simplifications are currently made for all these low T species. The transport parameters are considered !the same as the species' corresponding stable 2methylalkane. This simplification is unlikely to significantly ! affect numerical simulations these species are found in very small concentrations. Improved estimates ! will be provided when available. ic6h11 2 430.1 5.833 0 0 1 !same asic6h12 ! ! c7h16-2 2 546.85 5.99 0 13.61 1 !calc SMS 2010 c7h15-2a 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h15-2b 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h15-2c 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h15-2d 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h15-2e 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h15-2f 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h14-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h14-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h14-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h14-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h14-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2 c7h13-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2 ! c7h15o-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15o-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15o-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15o-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15o-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15o-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15oo-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15oo-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15oo-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15oo-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15oo-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15oo-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15ooh-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15ooh-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15ooh-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15ooh-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15ooh-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h15ooh-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-2a 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-2b 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-2c 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-2d 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-2e 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-2a 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-2c 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-2d 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-2e 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-2f 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-2a 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-2b 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-2d 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-2e 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-2f 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-2a 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-2b 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-2c 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-2e 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-2f 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-2a 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-2b 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-2c 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-2d 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-2f 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh6-2b 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh6-2c 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh6-2d 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh6-2e 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-oo1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-oo2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-oo3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-oo4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh1-oo5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-oo1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-oo3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-oo4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-oo5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh2-oo6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-oo1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-oo2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-oo4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-oo5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh3-oo6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-oo1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-oo2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-oo3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-oo5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh4-oo6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-oo1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-oo2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-oo3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-oo4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh5-oo6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh6-oo2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh6-oo3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh6-oo4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ooh6-oo5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o1-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o1-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o1-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o1-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o1-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o2-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o2-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o2-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o2-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o3-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o3-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o3-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o4-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o4-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7h14o5-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket1-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket1-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket1-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket1-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket1-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket3-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket3-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket3-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket3-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket3-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket4-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket4-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket4-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket4-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket4-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket5-1-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket5-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket5-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket5-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket5-6-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket6-2-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket6-3-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket6-4-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! c7ket6-5-2 2 546.85 5.99 0 13.61 1 !same as c7h16-2! ! ! ! c8h18-2 2 596.06 6.24 0 15.9 1 !calc c8h17-2a 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h17-2b 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h17-2c 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h17-2d 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h17-2e 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h17-2f 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h17-2g 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h16-1-2 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h16-2-2 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h16-3-2 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h16-4-2 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h16-5-2 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h16-6-2 2 596.06 6.24 0 15.9 1 !same as C8H18-2 c8h15-1-2 2 596.06 6.24 0 15.9 1 !same as C8H18-2 ! c8h17o-1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17o-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17o-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17o-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17o-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17o-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17o-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17oo-1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17oo-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17oo-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17oo-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17oo-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17oo-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17oo-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17ooh-1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17ooh-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17ooh-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17ooh-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17ooh-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17ooh-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h17ooh-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-2a 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-2b 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-2c 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-2d 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-2e 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-2a 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-2c 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-2d 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-2e 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-2f 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-2a 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-2b 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-2d 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-2e 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-2f 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-2g 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-2a 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-2b 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-2c 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-2e 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-2f 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-2g 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-2a 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-2b 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-2c 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-2d 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-2f 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-2g 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-2b 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-2c 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-2d 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-2e 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-2g 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh7-2c 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh7-2d 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh7-2e 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh7-2f 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-oo1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-oo2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-oo3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-oo4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh1-oo5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-oo1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-oo3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-oo4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-oo5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh2-oo6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-oo1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-oo2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-oo4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-oo5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-oo6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh3-oo7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-oo1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-oo2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-oo3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-oo5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-oo6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh4-oo7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-oo1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-oo2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-oo3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-oo4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-oo6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh5-oo7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-oo2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-oo3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-oo4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-oo5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh6-oo7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh7-oo3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh7-oo4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh7-oo5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ooh7-oo6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o1-1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o1-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o1-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o1-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o1-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o2-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o2-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o2-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o2-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o3-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o3-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o3-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o3-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o4-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o4-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o4-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o5-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o5-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8h16o6-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket1-1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket1-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket1-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket1-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket1-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket3-1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket3-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket3-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket3-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket3-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket3-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket4-1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket4-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket4-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket4-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket4-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket4-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket5-1-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket5-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket5-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket5-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket5-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket5-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket6-2-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket6-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket6-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket6-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket6-7-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket7-3-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket7-4-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket7-5-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! c8ket7-6-2 2 596.06 6.24 0 15.9 1 ! Same as c8h18-2! ! c9h20-2 2 652.84 6.40 0 17.36 1 ! Calc Mani 2010! c9h19-2a 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19-2b 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19-2c 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19-2d 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19-2e 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19-2f 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19-2g 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19-2h 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h17-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19o-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19o-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19o-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19o-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19o-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19o-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19o-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19o-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19oo-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19oo-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19oo-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19oo-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19oo-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19oo-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19oo-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19oo-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19ooh-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19ooh-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19ooh-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19ooh-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19ooh-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19ooh-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19ooh-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h19ooh-8-2 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh1-2a 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh1-2b 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh1-2c 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh1-2d 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh1-2e 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh2-2a 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh2-2c 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh2-2d 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh2-2e 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh2-2f 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh3-2a 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh3-2b 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh3-2d 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh3-2e 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh3-2f 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh3-2g 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh4-2a 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh4-2b 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh4-2c 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh4-2e 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh4-2f 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh4-2g 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh4-2h 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh5-2a 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh5-2b 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh5-2c 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh5-2d 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh5-2f 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh5-2g 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh5-2h 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh6-2b 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh6-2c 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh6-2d 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh6-2e 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh6-2g 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh6-2h 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh7-2c 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh7-2d 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh7-2e 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh7-2f 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh7-2h 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh8-2d 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh8-2e 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh8-2f 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh8-2g 2 652.84 6.4 0 17.36 1 ! Same as c9h20-2! c9ooh1-oo1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh1-oo2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh1-oo3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh1-oo4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh1-oo5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh2-oo1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh2-oo3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh2-oo4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh2-oo5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh2-oo6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh3-oo1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh3-oo2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh3-oo4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh3-oo5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh3-oo6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh3-oo7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh4-oo1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh4-oo2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh4-oo3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh4-oo5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh4-oo6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh4-oo7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh4-oo8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh5-oo1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh5-oo2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh5-oo3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh5-oo4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh5-oo6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh5-oo7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh5-oo8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh6-oo2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh6-oo3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh6-oo4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh6-oo5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh6-oo7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh6-oo8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh7-oo3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh7-oo4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh7-oo5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh7-oo6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh7-oo8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh8-oo4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh8-oo5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh8-oo6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ooh8-oo7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o1-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o1-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o1-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o1-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o1-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o2-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o2-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o2-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o2-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o3-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o3-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o3-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o3-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o4-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o4-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o4-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o4-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o5-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o5-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o5-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o6-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o6-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9h18o7-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket1-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket1-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket1-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket1-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket1-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket3-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket3-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket3-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket3-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket3-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket3-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket4-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket4-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket4-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket4-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket4-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket4-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket4-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket5-1-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket5-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket5-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket5-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket5-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket5-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket5-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket6-2-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket6-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket6-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket6-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket6-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket6-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket7-3-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket7-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket7-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket7-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket7-8-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket8-4-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket8-5-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket8-6-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! c9ket8-7-2 2 652.84 6.40 0 17.36 1 ! Same as c9h20-2! ! ! c10h22-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2a 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2b 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2c 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2d 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2f 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2g 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2h 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21-2i 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h19-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21o-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21oo-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h21ooh-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-2a 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-2b 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-2c 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-2d 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-2a 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-2c 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-2d 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-2f 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-2a 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-2b 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-2d 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-2f 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-2g 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-2a 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-2b 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-2c 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-2f 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-2g 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-2h 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-2a 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-2b 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-2c 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-2d 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-2f 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-2g 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-2h 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-2i 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-2b 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-2c 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-2d 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-2g 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-2h 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-2i 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-2c 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-2d 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-2f 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-2h 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-2i 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-2d 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-2f 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-2g 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-2i 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh9-2e 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh9-2f 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh9-2g 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh9-2h 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-oo1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-oo2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-oo3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-oo4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh1-oo5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-oo1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-oo3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-oo4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-oo5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh2-oo6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-oo1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-oo2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-oo4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-oo5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-oo6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh3-oo7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-oo1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-oo2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-oo3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-oo5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-oo6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-oo7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh4-oo8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-oo1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-oo2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-oo3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-oo4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-oo6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-oo7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-oo8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh5-oo9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-oo2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-oo3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-oo4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-oo5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-oo7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-oo8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh6-oo9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-oo3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-oo4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-oo5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-oo6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-oo8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh7-oo9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-oo4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-oo5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-oo6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-oo7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh8-oo9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh9-oo5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh9-oo6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh9-oo7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ooh9-oo8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o1-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o1-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o1-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o1-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o1-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o2-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o2-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o2-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o2-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o3-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o3-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o3-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o3-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o4-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o4-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o4-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o4-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o5-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o5-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o5-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o5-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o6-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o6-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o6-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o7-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o7-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10h20o8-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket1-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket1-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket1-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket1-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket1-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket3-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket3-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket3-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket3-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket3-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket3-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket4-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket4-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket4-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket4-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket4-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket4-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket4-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket5-1-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket5-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket5-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket5-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket5-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket5-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket5-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket5-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket6-2-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket6-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket6-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket6-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket6-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket6-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket6-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket7-3-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket7-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket7-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket7-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket7-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket7-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket8-4-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket8-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket8-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket8-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket8-9-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket9-5-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket9-6-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket9-7-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 c10ket9-8-2 2 652.84 6.40 0 17.36 1 ! Calc mani 2010 ! ! c11h24-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2a 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2b 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2c 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2d 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2g 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2h 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2i 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23-2j 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h21-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23o-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23oo-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h23ooh-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-2a 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-2b 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-2c 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-2d 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-2a 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-2c 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-2d 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-2a 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-2b 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-2d 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-2g 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-2a 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-2b 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-2c 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-2g 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-2h 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-2a 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-2b 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-2c 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-2d 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-2g 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-2h 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-2i 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-2b 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-2c 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-2d 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-2g 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-2h 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-2i 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-2j 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-2c 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-2d 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-2h 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-2i 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-2j 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-2d 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-2g 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-2i 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-2j 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-2e 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-2g 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-2h 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-2j 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh10-2f 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh10-2g 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh10-2h 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh10-2i 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-oo1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-oo2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-oo3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-oo4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh1-oo5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-oo1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-oo3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-oo4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-oo5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh2-oo6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-oo1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-oo2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-oo4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-oo5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-oo6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh3-oo7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-oo1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-oo2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-oo3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-oo5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-oo6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-oo7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh4-oo8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-oo1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-oo2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-oo3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-oo4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-oo6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-oo7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-oo8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh5-oo9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-oo2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-oo3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-oo4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-oo5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-oo7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-oo8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6-oo9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh6oo10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-oo3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-oo4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-oo5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-oo6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-oo8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7-oo9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh7oo10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-oo4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-oo5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-oo6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-oo7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8-oo9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh8oo10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-oo5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-oo6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-oo7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9-oo8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh9oo10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh10oo6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh10oo7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh10oo8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ooh10oo9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o1-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o1-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o1-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o1-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o1-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o2-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o2-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o2-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o2-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o3-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o3-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o3-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o3-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o4-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o4-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o4-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o4-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o5-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o5-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o5-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o5-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o6-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o6-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o6-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o6-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o7-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o7-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o7-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o8-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o8-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11h22o9-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket1-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket1-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket1-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket1-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket1-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket3-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket3-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket3-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket3-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket3-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket3-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket4-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket4-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket4-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket4-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket4-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket4-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket4-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket5-1-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket5-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket5-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket5-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket5-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket5-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket5-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket5-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket6-2-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket6-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket6-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket6-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket6-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket6-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket6-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket6-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket7-3-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket7-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket7-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket7-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket7-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket7-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket7-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket8-4-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket8-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket8-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket8-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket8-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket8-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket9-5-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket9-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket9-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket9-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket9-10-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket10-6-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket10-7-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket10-8-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 c11ket10-9-2 2 686.12 6.68 0 19.1 1 !calc Mani 2010 ! ! c12h26-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2a 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2b 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2c 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2d 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2h 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2i 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2j 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25-2k 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h23-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25o-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25oo-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h25ooh-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-2a 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-2b 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-2c 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-2d 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-2a 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-2c 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-2d 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-2a 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-2b 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-2d 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-2a 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-2b 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-2c 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-2h 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-2a 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-2b 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-2c 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-2d 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-2h 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-2i 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-2b 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-2c 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-2d 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-2h 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-2i 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-2j 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-2c 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-2d 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-2h 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-2i 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-2j 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-2k 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-2d 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-2i 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-2j 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-2k 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-2e 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-2h 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-2j 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-2k 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10-2f 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10-2h 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10-2i 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10-2k 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh11-2g 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh11-2h 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh11-2i 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh11-2j 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-oo1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-oo2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-oo3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-oo4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh1-oo5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-oo1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-oo3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-oo4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-oo5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh2-oo6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-oo1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-oo2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-oo4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-oo5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-oo6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh3-oo7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-oo1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-oo2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-oo3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-oo5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-oo6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-oo7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh4-oo8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-oo1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-oo2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-oo3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-oo4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-oo6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-oo7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-oo8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh5-oo9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-oo2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-oo3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-oo4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-oo5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-oo7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-oo8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6-oo9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh6oo10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-oo3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-oo4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-oo5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-oo6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-oo8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7-oo9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7oo10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh7oo11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-oo4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-oo5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-oo6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-oo7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8-oo9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8oo10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh8oo11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-oo5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-oo6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-oo7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9-oo8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9oo10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh9oo11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10oo6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10oo7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10oo8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10oo9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh10oo11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh11oo7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh11oo8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh11oo9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ooh11oo10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o1-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o1-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o1-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o1-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o1-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o2-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o2-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o2-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o2-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o3-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o3-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o3-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o3-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o4-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o4-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o4-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o4-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o5-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o5-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o5-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o5-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o6-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o6-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o6-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o6-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o7-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o7-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o7-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o7-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o8-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o8-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o8-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o9-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o9-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12h24o10-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket1-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket1-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket1-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket1-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket1-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket3-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket3-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket3-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket3-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket3-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket3-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket4-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket4-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket4-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket4-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket4-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket4-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket4-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket5-1-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket5-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket5-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket5-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket5-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket5-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket5-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket5-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket6-2-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket6-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket6-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket6-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket6-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket6-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket6-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket6-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket7-3-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket7-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket7-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket7-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket7-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket7-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket7-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket7-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket8-4-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket8-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket8-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket8-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket8-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket8-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket8-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket9-5-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket9-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket9-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket9-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket9-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket9-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket10-6-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket10-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket10-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket10-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket10-11-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket11-7-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket11-8-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket11-9-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 c12ket11-10-2 2 833.78 7.12 0 22.75 1 ! Calc Mani 2010 ! ! c13h28-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2a 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2b 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2c 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2d 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2i 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2j 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2k 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27-2l 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-6-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-7-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-8-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-9-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-10-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h26-11-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h25-1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-6-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-7-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-8-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-9-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-10-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-11-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27o-12-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-6-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-7-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-8-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-9-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-10-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-11-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27oo-12-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-6-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-7-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-8-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-9-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-10-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-11-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13h27ooh-12-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-2a 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-2b 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-2c 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-2d 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-2a 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-2c 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-2d 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-2a 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-2b 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-2d 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-2a 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-2b 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-2c 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-2a 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-2b 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-2c 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-2d 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-2i 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-2b 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-2c 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-2d 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-2i 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-2j 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-2c 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-2d 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-2i 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-2j 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-2k 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh8-2d 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh8-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh8-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh8-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh8-2i 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh8-2j 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh8-2k 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh8-2l 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh9-2e 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh9-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh9-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh9-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh9-2j 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh9-2k 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh9-2l 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh10-2f 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh10-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh10-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh10-2i 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh10-2k 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh10-2l 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh11-2g 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh11-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh11-2i 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh11-2j 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh11-2l 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh12-2h 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh12-2i 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh12-2j 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh12-2k 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-oo1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-oo2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-oo3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-oo4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh1-oo5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-oo1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-oo3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-oo4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-oo5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh2-oo6-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-oo1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-oo2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-oo4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-oo5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-oo6-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh3-oo7-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-oo1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-oo2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-oo3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-oo5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-oo6-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-oo7-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh4-oo8-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-oo1-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-oo2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-oo3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-oo4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-oo6-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-oo7-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-oo8-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh5-oo9-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-oo2-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-oo3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-oo4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-oo5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-oo7-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-oo8-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6-oo9-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh6oo10-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-oo3-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-oo4-2 2 881.61 7.24 0 24.71 1 ! Calc Mani 2010 c13ooh7-oo5-2 2 881.61 7.24 0 24.71 1 ! Calc Mani