HMDB0063308 RDKit 3D TG(i-20:0/a-13:0/21:0) 173172 0 0 0 0 0 0 0 0999 V2000 5.6220 -4.3748 3.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -2.8922 3.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 -2.0526 3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -0.5860 3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -0.2847 4.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 1.1837 4.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 1.6814 5.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 1.4225 5.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 0.0247 5.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -0.3116 6.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 0.2749 5.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 1.7312 5.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 1.9708 5.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 3.3028 5.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 4.5349 4.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 4.7765 3.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 3.9173 2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4971 4.4438 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 3.7304 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 2.2813 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 1.9066 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.7407 -0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 0.5882 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 0.0229 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 0.5378 -2.4908 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5837 0.3661 -3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 0.7283 -4.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 0.6026 -5.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 0.1726 -4.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 0.9247 -6.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 2.3477 -7.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 3.1933 -6.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 2.9395 -7.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 1.6561 -6.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 1.4630 -7.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 0.0883 -6.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -0.0872 -5.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -1.4840 -4.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -1.6881 -3.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 -3.0683 -2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -3.2020 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -4.5555 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -5.6952 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 -6.9908 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -7.2281 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -7.3171 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -6.1419 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -7.7166 2.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 1.8720 -2.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 2.1565 -3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 1.1671 -3.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 3.4956 -3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8656 4.0433 -1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 3.5063 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 2.0978 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 1.7856 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 0.5138 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5142 -0.7980 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4411 -1.2501 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 -2.6542 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6555 -2.6595 -1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0158 -3.0257 -2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9889 -2.0523 -3.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 -4.6745 4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -4.9414 3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 -4.5152 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -2.7008 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 -2.7982 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9576 -2.4376 4.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 -2.2850 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 0.0056 3.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -0.2675 2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -0.5835 5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -0.9052 4.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 1.4742 3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 1.7511 4.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 2.8381 5.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 1.3808 6.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 1.9526 6.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 2.0069 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -0.2612 4.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -0.6167 6.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -1.4550 6.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -0.2422 7.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.3384 5.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 0.1498 4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 2.3499 5.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 1.8628 6.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 1.2602 5.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 1.5527 4.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 3.3970 6.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 3.2735 4.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 5.3861 5.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 4.8082 5.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 5.8383 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 4.8004 2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 2.8601 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 4.0458 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 4.4673 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 5.5251 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 4.1563 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 3.9219 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 1.8036 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 1.7627 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -1.0963 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 0.0489 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -0.1461 -2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 0.8576 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -0.7243 -3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 0.6358 -7.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 0.2635 -7.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 2.8935 -7.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 2.3661 -8.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 4.2648 -7.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 3.3631 -5.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 3.7804 -6.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 2.9428 -8.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 1.7007 -5.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 0.8023 -7.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 1.4812 -8.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 2.2464 -6.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -0.6630 -7.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 0.0106 -6.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 0.6356 -4.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 0.0118 -4.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 -2.2734 -5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -1.5643 -4.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9086 -0.9740 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 -1.4995 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 -3.2099 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.8635 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -2.9634 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 -2.4403 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -4.7451 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 -4.6437 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -5.5677 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4871 -5.6667 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -7.8482 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4288 -7.1849 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -8.1744 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -6.4253 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -8.1697 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -5.1652 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -6.2491 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 -6.0298 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -8.8211 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 -7.2909 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -7.3579 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 3.6025 -3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 4.2518 -3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 4.1936 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 5.1597 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6196 4.1840 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9448 3.6905 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4389 1.9629 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 1.4380 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7289 2.6090 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 1.8570 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7336 0.5398 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0136 0.5603 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 -0.8217 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4462 -1.6284 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4364 -1.4495 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6582 -0.6079 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 -3.3157 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 -3.3952 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 -1.6750 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 -2.9126 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0307 -3.0579 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7326 -4.0387 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3224 -2.5458 -4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9379 -1.7139 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6639 -1.2065 -3.4284 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 1 0 20 21 1 0 21 22 2 0 21 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 2 0 28 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 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 46 48 1 0 25 49 1 0 49 50 1 0 50 51 2 0 50 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 60 61 1 0 60 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 24105 1 0 24106 1 0 25107 1 6 26108 1 0 26109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 47143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 48148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 61166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END