HMDB0093888 RDKit 3D DG(i-18:0/8:0/0:0) 90 89 0 0 0 0 0 0 0 0999 V2000 11.7793 -0.4035 -1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0482 -0.1388 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1455 1.0480 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1536 0.7170 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2611 1.9328 -1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 1.8154 -3.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2906 0.6673 -2.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 0.7537 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 1.6517 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 -0.2072 -1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -0.1528 -0.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4043 0.2157 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 0.4166 0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.3636 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -1.6049 1.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -2.1591 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -2.4467 0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 -2.3820 3.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -2.8602 2.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -1.8334 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -2.3120 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -2.6046 2.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 -1.4176 3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 -0.2495 2.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -0.5579 2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 0.6218 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 1.1477 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2394 0.2000 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 -0.3549 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5439 0.4847 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1166 1.5763 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2591 2.2604 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3110 1.2320 -1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7150 2.8534 -2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8646 -0.5674 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 0.3953 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4317 -1.3692 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7930 0.0371 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3808 -1.0141 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6010 1.3092 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7226 1.9692 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6567 0.5416 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6226 -0.1875 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 2.3040 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9551 2.7722 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6578 1.8117 -4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 2.7726 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 0.5545 -3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -0.2588 -2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 0.7482 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 1.2731 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -0.3554 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 0.8961 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -2.2732 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 -1.2239 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -1.4022 3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -3.0739 3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -3.1135 3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 -3.8146 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -0.9124 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -1.5066 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -1.5568 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -3.2569 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -3.4893 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -2.9493 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 -1.1238 4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -1.7009 4.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 0.0500 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 0.6425 3.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 -0.8567 3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -1.4259 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 1.4430 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 0.3566 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 2.1377 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0893 1.2669 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 0.7855 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -0.6187 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9464 -1.1030 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2071 -1.1048 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1736 0.9103 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4475 -0.1403 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3898 2.4344 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4155 1.2773 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6461 3.0827 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1211 0.7780 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2915 1.7789 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2719 0.4617 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5152 3.5322 -3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5435 2.0641 -3.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8273 3.4668 -2.5289 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 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 32 34 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 2 39 1 0 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 7 48 1 0 7 49 1 0 11 50 1 1 12 51 1 0 12 52 1 0 13 53 1 0 14 54 1 0 14 55 1 0 18 56 1 0 18 57 1 0 19 58 1 0 19 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 34 90 1 0 M END