HMDB0056255 RDKit 3D DG(22:1n9/0:0/20:2n6) 132131 0 0 0 0 0 0 0 0999 V2000 -19.3265 0.2449 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3162 1.3673 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1311 0.7800 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6245 0.2559 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4845 -0.3599 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9212 -1.4638 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6828 -1.4998 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7357 -0.4239 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6209 -0.9380 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3886 -0.9257 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9651 -0.4120 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9823 0.7422 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7076 0.4442 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8909 -0.6674 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4261 -0.5638 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 0.5776 -1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 0.7410 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 -0.3788 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 -0.0029 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -1.2180 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 -2.2231 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -1.2952 -1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -2.3799 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -2.6043 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1757 -2.6356 0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -1.7441 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 -0.3900 0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 0.5954 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 0.2306 -2.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 2.0060 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 2.4093 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 2.3225 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 1.0078 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 1.1062 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6415 1.6212 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 1.6082 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0478 2.1202 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0301 1.3820 2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 -0.0818 2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7325 -0.3569 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0088 -1.7733 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2731 -2.4091 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3168 -1.7570 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7384 -1.9790 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7229 -1.3747 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1514 -1.5546 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1262 -0.9677 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9075 0.4985 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0680 1.2427 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8422 2.7378 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9542 0.4038 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7342 -0.7055 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.9400 0.0610 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9847 1.7074 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7708 2.1877 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3681 1.5724 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7279 -0.0298 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3662 -0.5368 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1056 1.0965 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0437 -0.8398 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8486 0.3652 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5725 -2.3312 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2976 -2.3715 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1315 0.4716 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4527 0.0020 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8401 -1.3583 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5943 -1.3345 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3651 -1.2632 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6961 -0.1626 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4975 1.5428 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8858 1.1545 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1452 1.3963 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9870 0.1495 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5185 -1.6054 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0570 -0.8924 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 -1.5580 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 -0.4767 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 1.5142 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 0.5562 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4676 0.9461 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 1.6742 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 -1.2759 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 -0.6503 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 0.8736 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 0.1751 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -2.3222 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 -3.3455 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -3.7215 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 -2.6645 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -1.9665 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -2.1226 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 2.6262 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 2.2458 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 1.8257 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 3.5014 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 2.7074 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 3.0963 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 0.2704 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 0.5459 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 0.0641 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 1.7280 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 2.6772 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4640 1.0049 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3874 0.6100 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1554 2.3015 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8089 3.1839 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0617 2.1192 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1236 1.5844 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8648 1.8361 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 -0.5480 3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6376 -0.6379 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8566 0.2679 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4251 0.0772 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9837 -2.3064 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4825 -3.5048 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6780 -2.3686 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1457 -0.7038 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8666 -1.5449 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9613 -3.0791 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5511 -0.2730 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5851 -1.7762 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3236 -2.6517 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2518 -1.0677 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9446 -1.5122 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1574 -1.2079 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6593 0.9112 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9238 0.6956 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1016 1.1346 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3157 0.9595 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2036 2.9778 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4056 3.3254 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7477 2.9284 -0.5993 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 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 2 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 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 23 86 1 0 23 87 1 0 24 88 1 6 25 89 1 0 26 90 1 0 26 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 50132 1 0 M END