HMDB0097863 RDKit 3D TG(a-13:0/17:0/i-15:0)[rac] 146145 0 0 0 0 0 0 0 0999 V2000 4.9759 -4.9454 -4.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -4.1551 -4.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -3.0117 -5.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -2.2364 -4.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -3.1158 -4.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 -2.3360 -3.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -3.2189 -3.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -2.3537 -3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.9484 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -4.1601 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -3.8786 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -5.0615 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 -5.1145 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -4.0409 2.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -2.7402 2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -3.0200 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -1.8444 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -1.5150 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -1.0752 2.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 0.0167 1.9547 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4169 -0.1778 2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 0.9594 2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 1.6861 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 1.3676 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 2.9096 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 3.5709 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7295 4.7051 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 5.8907 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 5.7799 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9597 5.2942 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 5.1731 2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6090 4.2357 3.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3784 4.3396 4.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 3.3215 5.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 3.3605 6.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 3.0084 5.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 3.1356 6.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 1.5252 5.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 1.2272 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 1.8527 2.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 1.6089 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 0.4553 2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 2.6572 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 2.2092 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 1.3914 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 1.0938 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 0.3059 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6195 0.1243 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5573 -0.6623 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8826 -0.8292 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8459 -1.5355 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3005 -2.9215 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2302 -1.4977 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2919 -2.1452 -1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -5.7941 -3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -5.3142 -5.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 -4.2932 -4.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -3.7924 -3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -4.8612 -4.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -3.3775 -6.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -2.3357 -5.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -1.9524 -3.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -1.3109 -5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -3.9957 -3.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -3.4787 -5.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -1.4864 -4.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -1.9521 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 -3.6088 -4.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -4.0643 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -1.8991 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 -1.4740 -3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -3.2576 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4379 -2.1606 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 -4.4935 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -4.9749 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -3.0522 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -3.5332 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -5.9458 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -5.3493 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -5.4521 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -6.0498 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -3.7633 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -4.3319 3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -2.1125 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 -2.2015 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -3.6051 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -3.7171 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 0.3497 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -1.0034 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -0.4626 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 3.5272 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 2.5097 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 2.7742 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 3.8126 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 5.0362 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8011 4.3632 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 6.2189 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 6.7888 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 6.9092 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 5.4337 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4969 5.9443 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 4.2976 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9666 6.2299 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9447 5.0001 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4920 4.2518 4.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6934 3.1678 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 5.3048 4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 3.9851 3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7552 2.3271 4.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3680 3.6722 5.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 2.6318 6.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 4.3940 6.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 3.6038 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 2.9150 7.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 4.1993 6.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 2.4933 6.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 0.9485 6.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 1.2446 4.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 1.2975 4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 1.0077 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 2.0235 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 3.3353 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 3.3289 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 3.0552 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 1.5732 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.3986 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 1.9205 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 2.0670 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 0.5212 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 0.8007 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 -0.7163 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4558 -0.3685 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0911 1.1069 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6433 -0.1158 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 -1.6578 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3819 0.1836 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5510 -1.3769 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1921 -0.9348 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2848 -2.8723 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9113 -3.6371 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1264 -3.3541 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1861 -1.9899 -3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5199 -0.4438 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0074 -2.6650 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9270 -1.4426 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8242 -2.9239 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 20 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 20 88 1 6 21 89 1 0 21 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 37114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 52139 1 0 52140 1 0 52141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END