HMDB0056312 RDKit 3D DG(20:2n6/0:0/22:2n6) 130129 0 0 0 0 0 0 0 0999 V2000 -17.3224 -1.7259 -2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0932 -1.8130 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0774 -0.6012 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8357 -0.7023 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7562 0.4865 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6916 1.7625 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7025 2.6348 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5232 2.4214 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2536 2.3984 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4347 1.3663 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6333 0.1034 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5384 -0.2177 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1774 -0.3152 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2322 -1.4086 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 -1.5345 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 -0.2413 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 -0.1755 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 -0.5103 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -1.9117 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -2.2391 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -1.6005 1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -0.1408 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 0.6191 1.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 0.5022 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 1.8704 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 2.3927 1.0217 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0438 3.7690 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 1.6016 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 1.6662 0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 2.7545 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 3.8705 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 2.6718 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 1.2556 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 0.4891 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 1.1225 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6273 0.3304 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9065 0.9712 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 1.1485 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4653 -0.0294 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1732 -1.0349 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 -2.1158 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8746 -2.4384 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9817 -1.7498 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8504 -1.1806 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1053 -1.5068 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7802 -2.4623 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9492 -1.9865 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7726 -0.9108 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3032 0.4166 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2384 1.0327 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1470 -2.2703 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5638 -0.6447 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0752 -2.1668 -3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1687 -1.8178 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0941 -2.7151 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9727 -0.5596 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0346 0.2953 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9656 -0.7626 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8638 -1.6163 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0101 0.2993 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7491 0.4789 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5061 2.0715 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7185 3.5787 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4353 3.3978 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5881 1.6594 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9724 3.2911 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5355 1.4706 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7022 -0.7668 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5876 0.0229 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7416 -1.2265 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5023 0.4809 3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8974 0.6838 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4523 -0.5553 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9405 -1.1206 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4915 -2.3399 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7818 -2.4307 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2109 -1.6263 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2970 0.4821 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4092 0.1801 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2606 0.8741 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 -0.8898 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 -0.1001 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 0.1183 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 -2.5069 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -2.4106 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -3.3710 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 -2.0087 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -1.8849 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 -1.9967 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 2.4173 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 2.0881 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 2.2526 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 4.1196 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 1.8278 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 0.5187 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.2156 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 3.1128 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 0.7190 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 1.2616 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 0.3331 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -0.5443 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 2.1537 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 1.1024 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 0.2962 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 -0.7179 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 1.9702 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2715 0.3753 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5652 1.8740 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7995 1.6821 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2121 0.3091 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6623 -0.5310 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8563 -0.5636 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3995 -1.5352 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8412 -2.6688 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1554 -3.2767 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4272 -2.4769 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6474 -0.9190 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3650 -0.4456 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7121 -1.0317 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1357 -3.1760 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2660 -3.2027 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3751 -2.8810 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7950 -1.6849 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1696 -1.2003 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7992 -0.7242 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2431 0.5073 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4115 1.1169 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2072 0.5649 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2656 0.9525 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9407 2.1065 -0.0688 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 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 2 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 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 0 25 91 1 0 26 92 1 1 27 93 1 0 28 94 1 0 28 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 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 50130 1 0 M END