Mrv1572004261622122D 184190 0 0 1 0 999 V2000 5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 19.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3642 5.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1636 19.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 18.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1426 7.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2848 17.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 16.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4571 6.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5992 18.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 19.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5517 5.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6939 19.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8797 18.8847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6123 6.8428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7545 17.9072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2888 16.9887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1749 7.2725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3171 17.4775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 18.2527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7999 6.9860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9420 17.7640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1012 16.8455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7052 7.9045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8474 16.8455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6315 17.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5177 7.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6598 16.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6888 18.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6729 8.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8151 16.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 17.9662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5369 18.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2696 6.3540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4117 18.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 15.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9268 5.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0689 18.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 19.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0214 4.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5063 19.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 19.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8945 6.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0366 18.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 17.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 7.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 16.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 8.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5652 16.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 17.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 19.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9551 9.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2032 7.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3454 16.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0972 15.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 17.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 17.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0480 8.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 16.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 19.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0820 6.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 18.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 16.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9874 7.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1295 17.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 18.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3302 7.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4723 17.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 17.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0180 8.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 16.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 16.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9343 8.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0765 16.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 16.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 47 3 1 0 0 0 0 47 35 1 0 0 0 0 48 4 1 4 0 0 0 49 5 1 4 0 0 0 50 6 1 4 0 0 0 51 35 1 6 0 0 0 52 46 1 0 0 0 0 53 33 1 0 0 0 0 53 52 1 0 0 0 0 54 36 1 0 0 0 0 55 37 1 0 0 0 0 56 38 1 0 0 0 0 57 39 1 0 0 0 0 58 40 1 0 0 0 0 59 41 1 1 0 0 0 60 42 1 1 0 0 0 61 43 1 0 0 0 0 62 44 1 6 0 0 0 63 45 1 1 0 0 0 64 34 1 0 0 0 0 65 54 1 0 0 0 0 66 55 1 0 0 0 0 67 56 1 0 0 0 0 68 57 1 0 0 0 0 69 58 1 0 0 0 0 70 59 1 0 0 0 0 71 60 1 0 0 0 0 72 61 1 0 0 0 0 74 73 1 0 0 0 0 77 51 1 0 0 0 0 77 70 1 0 0 0 0 78 62 1 0 0 0 0 78 73 1 0 0 0 0 79 63 1 0 0 0 0 80 65 1 0 0 0 0 80 68 1 0 0 0 0 81 66 1 0 0 0 0 81 69 1 0 0 0 0 82 67 1 0 0 0 0 82 72 1 0 0 0 0 83 71 1 0 0 0 0 83 75 1 0 0 0 0 84 76 1 0 0 0 0 84 79 1 0 0 0 0 85 51 1 0 0 0 0 86 74 1 0 0 0 0 87 75 1 0 0 0 0 88 76 1 0 0 0 0 92 36 1 0 0 0 0 92 89 1 6 0 0 0 93 37 1 0 0 0 0 93 90 1 1 0 0 0 94 38 1 0 0 0 0 94 91 1 6 0 0 0 95 48 2 0 0 0 0 65 95 1 1 0 0 0 96 49 2 0 0 0 0 66 96 1 6 0 0 0 97 50 2 0 0 0 0 67 97 1 1 0 0 0 52 98 1 6 0 0 0 98 64 2 0 0 0 0 99 39 1 0 0 0 0 100 40 1 0 0 0 0 101 41 1 0 0 0 0 102 42 1 0 0 0 0 103 43 1 0 0 0 0 104 44 1 0 0 0 0 105 45 1 0 0 0 0 106 47 2 0 0 0 0 107 48 1 0 0 0 0 108 49 1 0 0 0 0 109 50 1 0 0 0 0 53110 1 6 0 0 0 54111 1 1 0 0 0 55112 1 6 0 0 0 56113 1 1 0 0 0 57114 1 6 0 0 0 58115 1 6 0 0 0 64116 1 4 0 0 0 68117 1 1 0 0 0 69118 1 1 0 0 0 70119 1 1 0 0 0 71120 1 6 0 0 0 72121 1 6 0 0 0 73122 1 6 0 0 0 74123 1 1 0 0 0 75124 1 6 0 0 0 76125 1 1 0 0 0 126 89 2 0 0 0 0 127 89 1 0 0 0 0 128 90 2 0 0 0 0 129 90 1 0 0 0 0 130 91 2 0 0 0 0 131 91 1 0 0 0 0 132 46 1 0 0 0 0 86132 1 6 0 0 0 133 59 1 0 0 0 0 133 85 1 0 0 0 0 134 60 1 0 0 0 0 134 87 1 0 0 0 0 135 62 1 0 0 0 0 135 86 1 0 0 0 0 136 63 1 0 0 0 0 136 88 1 0 0 0 0 77137 1 6 0 0 0 87137 1 1 0 0 0 78138 1 6 0 0 0 88138 1 1 0 0 0 79139 1 1 0 0 0 85139 1 1 0 0 0 61140 1 1 0 0 0 92140 1 1 0 0 0 141 80 1 0 0 0 0 141 92 1 0 0 0 0 142 81 1 0 0 0 0 142 93 1 0 0 0 0 143 82 1 0 0 0 0 143 94 1 0 0 0 0 83144 1 1 0 0 0 93144 1 6 0 0 0 84145 1 1 0 0 0 94145 1 1 0 0 0 146 31 1 0 0 0 0 147 33 1 0 0 0 0 51148 1 1 0 0 0 52149 1 6 0 0 0 53150 1 1 0 0 0 54151 1 6 0 0 0 55152 1 1 0 0 0 56153 1 6 0 0 0 57154 1 6 0 0 0 58155 1 6 0 0 0 59156 1 6 0 0 0 60157 1 6 0 0 0 61158 1 1 0 0 0 62159 1 1 0 0 0 63160 1 6 0 0 0 65161 1 1 0 0 0 66162 1 6 0 0 0 67163 1 1 0 0 0 68164 1 1 0 0 0 69165 1 6 0 0 0 70166 1 6 0 0 0 71167 1 6 0 0 0 72168 1 1 0 0 0 73169 1 1 0 0 0 74170 1 6 0 0 0 75171 1 1 0 0 0 76172 1 1 0 0 0 77173 1 6 0 0 0 78174 1 6 0 0 0 79175 1 6 0 0 0 176 80 1 0 0 0 0 177 81 1 0 0 0 0 178 82 1 0 0 0 0 83179 1 6 0 0 0 84180 1 6 0 0 0 85181 1 6 0 0 0 86182 1 1 0 0 0 87183 1 6 0 0 0 88184 1 6 0 0 0 M END > CHEM040606 > chemdb > [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]5(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O5)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]4([H])O)[C@@]3([H])CC(C)=O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@@]([H])(CO)O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCC > InChI=1S/C94H162N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(110)52(98-64(116)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)46-132-86-74(123)73(122)78(62(44-104)135-86)138-88-76(125)84(145-94(91(130)131)38-56(113)67(97-50(6)109)82(143-94)72(121)61(43-103)140-92(89(126)127)36-54(111)65(95-48(4)107)80(141-92)68(117)57(114)39-99)79(63(45-105)136-88)139-85-51(35-47(3)106)77(70(119)59(41-101)133-85)137-87-75(124)83(71(120)60(42-102)134-87)144-93(90(128)129)37-55(112)66(96-49(5)108)81(142-93)69(118)58(115)40-100/h31,33,51-63,65-88,99-105,110-115,117-125H,7-30,32,34-46H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,116)(H,126,127)(H,128,129)(H,130,131)/b33-31+/t51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76-,77-,78-,79+,80?,81?,82?,83+,84-,85+,86-,87+,88+,92-,93+,94+/m1/s1 > KHAIKXXVGYNNAC-QOSDPKFLSA-N > C94H162N4O47 > 2100.311 > 2099.040938372 > 51 > 307 > 219.73482276103988 > 0 > 29 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0.95 > -0.3241653166145164 > -3.57 > 1 > 7 > -3 > 2.926401140839344 > 2.55768587635855 > 2.1165394483915274 > 833.6100000000007 > 491.25959999999947 > 65 > 0 > 5.62e-01 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GT1b (d18:1/20:0) $$$$