HMDB0110692 RDKit 3D TG(i-19:0/19:0/14:0) 167166 0 0 0 0 0 0 0 0999 V2000 -0.4860 -5.4372 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 -4.9220 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -4.8615 -1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -4.3446 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3767 -5.2065 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -4.7802 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5862 -3.3353 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8995 -3.2045 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3398 -1.9645 2.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5138 -0.7322 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5041 0.0306 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 0.6531 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 -0.3103 2.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 0.4372 3.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -0.5057 3.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -1.4911 4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -2.4211 5.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -3.3167 4.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -2.7205 4.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 -1.5425 4.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -3.4188 3.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -2.8605 2.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9991 -2.9819 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.3468 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -0.9442 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -0.3214 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -0.2419 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -1.1496 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 -0.2623 -2.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -1.0314 -2.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 -0.2366 -3.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 0.2970 -5.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 1.1958 -5.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 1.6839 -6.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 2.6085 -6.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 1.9452 -6.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 0.7674 -6.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 0.1129 -6.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 -0.3709 -4.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -3.5834 3.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -3.0316 2.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -3.4142 2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 -4.3417 3.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 -2.6785 1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 -1.2499 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 -0.6224 3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 0.7696 3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 1.2945 4.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 2.6719 4.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 2.7407 4.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 4.1600 4.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 4.3637 3.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 4.4207 2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 3.4829 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 3.4385 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 4.7945 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 5.1926 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 4.3726 -2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 4.2302 -3.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 3.6388 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 5.4914 -3.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 -6.4947 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -5.3997 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -4.8129 -2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -5.6650 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -3.9710 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 -4.1720 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 -5.8743 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -4.3016 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 -3.3111 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5296 -6.2555 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -5.2182 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 -4.9530 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 -5.4065 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 -2.7021 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -3.3220 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9327 -4.0563 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6618 -3.5837 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4327 -2.2333 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8758 -1.8595 3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3966 -0.8452 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9960 0.0271 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0872 0.9175 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 -0.4748 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6434 1.4775 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7158 1.2333 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -0.9399 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -1.0267 3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 1.0354 4.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.0836 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -1.0013 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 0.1077 4.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 -0.9428 5.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 -2.1409 4.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -1.9082 6.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -3.1151 6.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 -4.1222 5.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -3.9221 3.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 -1.8167 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -4.0954 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 -2.7882 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 0.3218 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 0.5166 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -1.9442 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 -1.6432 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 0.2242 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 0.5167 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -1.8547 -3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -1.6402 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 0.6814 -3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 -0.7964 -4.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 0.8829 -5.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -0.5437 -5.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 2.0218 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 0.5496 -4.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 2.2174 -6.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 0.8100 -7.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 3.0661 -7.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 3.4186 -5.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 1.6490 -4.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 2.6979 -6.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 1.1036 -7.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 0.0260 -6.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 0.9077 -6.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 -0.7103 -7.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 0.4317 -4.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -0.7005 -4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -1.2675 -4.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -3.5090 4.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -4.6613 2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6428 -2.5904 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -3.1352 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.7147 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 -1.3467 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -1.2671 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -0.6541 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 0.8238 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 1.4163 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 1.2563 4.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 0.5924 5.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 3.0161 5.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 3.3731 3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 2.2036 3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 2.1880 4.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 4.4916 5.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 4.8225 3.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 5.3368 4.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 3.6029 4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 4.5230 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 5.5100 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 3.4998 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 2.4313 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 2.7301 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 3.1349 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 4.7742 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 5.5879 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 5.1738 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 6.2851 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 3.3311 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 4.7135 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 3.5022 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 2.8598 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 4.3926 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 3.0565 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 5.1955 -4.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 6.0905 -4.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 6.1325 -3.2178 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 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 37 38 1 0 38 39 1 0 22 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 22 99 1 6 23100 1 0 23101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END