HMDB0068369 RDKit 3D TG(i-22:0/a-13:0/10:0)[rac] 146145 0 0 0 0 0 0 0 0999 V2000 3.5940 4.2261 6.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 4.2607 6.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 4.3172 4.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 5.5382 4.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 5.5802 2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 6.8148 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 7.0107 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 7.1735 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 7.3569 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 6.1819 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 5.2076 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 6.1763 -3.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 5.1209 -3.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 3.8473 -3.5451 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2517 4.1662 -3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 3.0401 -3.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 1.8603 -3.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 1.6387 -4.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 0.7252 -3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 -0.5596 -4.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1099 -1.7803 -3.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -2.1933 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 -1.3767 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 -1.7836 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -1.5939 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -1.9679 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -3.3960 2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 -4.3203 1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 -5.7421 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -6.7441 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -6.8454 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 -7.2879 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -7.4587 -1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -6.1771 -2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 -6.4830 -3.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -5.4181 -4.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -4.7352 -4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -3.6996 -5.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -3.8863 -3.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 3.2919 -2.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 2.0408 -2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 1.3093 -3.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 1.5062 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.0866 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -0.2237 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 0.4550 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 0.0121 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 0.7152 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 0.3436 2.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 1.0321 2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5469 0.6015 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6815 -0.9142 2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8646 1.1944 2.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8344 2.6928 2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 3.7687 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 3.5960 7.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 5.2498 6.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 5.0321 6.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 3.2803 6.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 3.3749 4.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 4.3737 4.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 5.5248 4.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 6.4217 4.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 5.5938 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 4.6730 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 7.7149 2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 6.7447 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 6.2851 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 8.0083 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 6.2615 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 8.0166 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 8.3056 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 7.4010 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 4.7995 -3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 5.4705 -4.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 3.1164 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 4.3510 -4.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 5.0854 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 0.9294 -3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 0.7096 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -0.4591 -5.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -0.7861 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -1.6874 -4.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 -2.6464 -4.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -2.2901 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 -3.2755 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2447 -1.5756 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 -0.3112 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7282 -2.7795 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -1.0538 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 -2.1726 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 -0.5132 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -1.3431 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -1.7313 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4382 -3.6723 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 -3.5921 3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -4.0468 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -4.2410 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 -5.8192 3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 -6.0203 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 -7.7679 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -6.4815 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -7.5889 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -5.8233 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 -6.6405 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 -8.3289 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -8.2526 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -7.7615 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 -5.4298 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -5.8628 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -7.3529 -3.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 -6.9224 -4.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 -5.8671 -5.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -4.6823 -4.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 -5.3843 -4.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -2.7920 -5.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -4.1612 -6.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -3.4814 -6.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -4.2997 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 -2.8346 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 -3.7655 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 1.5368 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 2.0980 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -0.5063 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -0.2445 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 -1.3215 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -0.0188 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 0.0974 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 1.5381 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 0.4176 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -1.0771 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 0.4831 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 1.7998 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 0.6753 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -0.7550 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 2.1312 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 0.8495 3.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 0.8400 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 -1.3331 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7165 -1.1677 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4049 -1.1917 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 0.7463 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 0.8717 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 3.0872 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8469 3.0613 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1704 3.0170 1.5698 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 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 37 39 1 0 14 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 13 74 1 0 13 75 1 0 14 76 1 6 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 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 36114 1 0 37115 1 0 38116 1 0 38117 1 0 38118 1 0 39119 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