HMDB0071626 RDKit 3D TG(10:0/i-20:0/a-15:0)[rac] 146145 0 0 0 0 0 0 0 0999 V2000 -4.4787 -4.3473 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -3.5498 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -3.2328 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -2.4253 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -2.1285 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -1.3205 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 0.0026 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 0.7980 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 1.0688 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 1.8694 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 2.5936 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 1.8125 1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 2.4188 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 2.1219 2.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1444 2.5186 4.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 3.8720 4.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 4.7860 3.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 4.3556 3.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 6.2282 4.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 7.0915 3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 6.8217 2.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 7.0550 3.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 6.7785 3.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 7.0276 4.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 6.2089 5.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 4.7327 5.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 4.0553 7.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 2.5608 6.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 1.9521 8.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 2.4678 9.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 2.1548 8.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 1.5028 7.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 2.5683 1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 1.8775 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 0.6458 1.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 2.6588 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 2.2748 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 3.1327 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 2.8748 -3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 1.4584 -3.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 1.4091 -5.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 0.1032 -5.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 -1.0442 -5.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.8088 -6.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -1.9609 -5.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -3.2132 -6.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -4.3303 -6.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 -5.5859 -7.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -6.1045 -6.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -6.4603 -5.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -7.5523 -4.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -7.8343 -3.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -8.3009 -3.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -8.8537 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -4.8795 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 -5.0634 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 -3.6198 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 -2.5816 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 -4.1225 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -2.6226 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -4.1842 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -1.5267 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -3.1317 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -1.6540 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -3.1360 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -1.1701 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 -1.9401 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -0.1392 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 0.5917 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 0.1900 -3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 1.7523 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 1.7290 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 0.1611 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 2.1745 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 3.5398 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 0.9641 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 2.0829 4.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 1.9582 4.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 6.4283 5.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 6.5928 4.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 8.1414 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 7.0304 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 5.8318 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 7.5661 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 8.1290 4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 6.4596 4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 5.7358 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 7.4218 2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 8.1054 5.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 6.8168 4.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 6.5351 6.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 6.5143 6.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 4.3201 4.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 4.5314 5.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 4.3106 7.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 4.4315 7.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 2.2829 6.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 2.1180 6.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 0.8394 8.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 2.6030 8.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 1.7049 10.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 3.3884 9.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 1.6345 9.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 3.2188 9.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 1.4525 8.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 0.4468 7.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 2.0756 6.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 2.5000 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 3.7626 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 2.4131 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 1.2058 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 2.9864 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 4.2081 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 3.5752 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 3.1632 -3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 0.7724 -3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7135 1.2039 -3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 1.8214 -5.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 2.1579 -5.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 -0.1868 -5.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 0.1523 -7.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -1.1817 -4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -1.9979 -6.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 0.1005 -5.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -0.5091 -7.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -1.6697 -6.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -2.1260 -4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -3.5407 -6.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -3.0321 -7.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -3.9987 -6.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 -4.4846 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -5.3992 -8.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -6.3898 -6.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -7.0327 -7.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -5.3801 -6.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -5.5842 -4.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -6.8118 -4.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -7.2448 -4.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -8.4817 -5.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -6.8918 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -9.1224 -3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 -8.7527 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -7.4487 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -9.8725 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -8.8776 -3.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -8.5827 -1.8089 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 2 0 10 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 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 14 33 1 0 33 34 1 0 34 35 2 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 50 51 1 0 51 52 1 0 52 53 1 0 52 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 13 74 1 0 13 75 1 0 14 76 1 1 15 77 1 0 15 78 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 21 84 1 0 22 85 1 0 22 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 24 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 30100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 32107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 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 51139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END