HMDB0012088 RDKit 3D SM(d18:0/18:1(11Z)) 133132 0 0 0 0 0 0 0 0999 V2000 -5.7790 0.6970 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6245 1.9669 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 1.6872 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 2.7461 -2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 3.4559 -3.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 4.3509 -2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 4.0131 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 4.5491 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8258 5.6232 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 5.3911 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7993 5.4267 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 4.6515 3.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 3.2432 3.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 2.1943 2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 1.9351 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 0.9222 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 0.7143 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -0.2372 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -0.6693 -1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -0.7007 -1.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.6156 -2.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1362 -1.2209 -3.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -0.0277 -4.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.3122 -5.2226 P 0 0 0 0 0 5 0 0 0 0 0 0 4.3447 0.4130 -4.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -1.0060 -6.2983 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7803 1.7395 -6.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 2.0117 -6.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 3.3389 -7.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 3.7999 -7.6295 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.4541 4.6172 -6.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 2.7300 -8.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 4.6317 -8.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.0273 -1.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6232 -3.9158 -2.8888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 -3.4189 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -4.8312 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -5.3075 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -4.4766 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -4.4102 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -3.5460 3.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -3.2977 4.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 -2.6366 4.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -3.3642 4.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -2.5636 4.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 -3.2833 3.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -3.5187 2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 -4.2351 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 -5.5712 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 -6.4424 2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5402 0.0152 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.1241 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 0.9623 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 2.1602 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2655 2.7171 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 0.7169 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 1.3610 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9316 3.5040 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 2.2905 -3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 4.0168 -4.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 2.6835 -3.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 4.6598 -3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 5.4090 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 3.1904 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 4.1603 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 6.5589 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 5.8635 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 4.4705 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 6.2111 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 6.5622 2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 5.5048 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 5.1968 4.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 4.6607 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 2.8879 4.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 3.1344 4.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 2.3813 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 1.2328 3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 2.8223 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 1.4012 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 1.3048 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 -0.0384 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 0.4169 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 1.7034 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 -0.3282 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -1.7079 -2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -1.1526 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -2.0144 -4.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 2.0768 -5.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 1.2166 -7.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 3.1675 -8.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 4.1159 -6.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 5.5248 -7.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 4.0658 -6.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 4.9080 -5.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 2.1995 -8.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 2.0416 -7.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 3.2095 -8.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 4.7174 -9.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 5.6446 -8.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 4.1361 -9.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 -2.9689 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -3.9220 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -3.3733 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -2.7686 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 -5.4744 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -4.7932 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -5.3303 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -6.3533 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -3.4544 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -4.9712 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -5.4292 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -4.0623 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -3.9744 3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -2.5506 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -4.3545 5.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 -2.8351 5.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -1.5600 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 -2.5587 5.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -3.4446 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 -4.3545 4.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 -2.3949 5.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 -1.5869 3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 -2.6184 3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -4.2145 4.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 -4.2127 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -2.5826 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 -3.5651 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 -4.3907 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 -5.5218 3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2410 -6.0545 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -6.2019 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -7.5285 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -6.4018 2.8844 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 2 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 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 21 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 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 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 20 84 1 0 21 85 1 6 22 86 1 0 22 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 31 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 33100 1 0 34101 1 1 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 50133 1 0 M CHG 2 26 -1 30 1 M END