HMDB0094977 RDKit 3D TG(12:0/12:0/15:0) 128127 0 0 0 0 0 0 0 0999 V2000 0.6980 -3.3344 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -4.5082 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 -4.3222 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 -3.0805 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -2.8407 -1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -1.5451 -2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -1.2164 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -0.0075 -4.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 0.1296 -5.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -0.0681 -4.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 0.2948 -5.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 0.0050 -5.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 0.6589 -4.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 2.1385 -4.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 2.4245 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 2.4120 -2.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 2.6631 -1.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 2.8922 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 3.9359 0.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4793 3.7992 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 4.2426 1.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 4.1469 2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 3.5908 3.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2441 4.6877 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 3.9098 2.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 4.5358 1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 3.7673 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 2.3619 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 2.4416 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 1.0591 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 0.3043 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3523 -1.0657 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 -1.9212 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 -3.2827 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 3.6142 0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 4.5281 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 5.7031 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 4.3174 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 2.9617 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 1.8863 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9018 0.5313 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3274 0.6150 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8502 -0.7393 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0879 -1.3789 2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6966 -2.7207 3.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1170 -2.5377 3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6524 -3.9320 4.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5841 -4.7308 2.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -2.5509 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -3.6488 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 -2.8460 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -5.4575 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -4.5756 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -5.2240 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 -4.0812 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -2.2169 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -3.2012 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -2.7392 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -3.6667 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -0.7495 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 -1.5505 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 -2.1192 -4.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -1.2566 -3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 0.0899 -5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 0.9406 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -0.5932 -6.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 1.1254 -5.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -1.1958 -4.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 0.4048 -3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 1.2987 -6.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -0.4263 -6.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 0.2110 -6.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -1.1063 -5.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 0.2684 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 0.3130 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 2.5993 -4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 2.6866 -4.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 3.0613 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.8956 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 4.9655 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 2.7672 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 4.4690 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 4.7641 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 5.7299 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 2.8506 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 3.9484 3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 4.8000 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 5.5192 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 4.2577 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 3.5961 3.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 1.7464 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8739 1.9145 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 2.9523 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 3.0576 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.4657 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 1.0576 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 0.1135 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2295 0.8269 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4517 -0.9977 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2583 -1.5767 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 -1.4824 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -2.1085 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 -4.1181 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -3.3805 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 -3.4020 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 4.6558 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 5.0233 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6085 2.9910 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 2.6245 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8488 2.1344 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.7461 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8500 -0.1825 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 0.2375 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4683 1.2653 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9970 0.9851 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9089 -0.5971 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9678 -1.4232 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 -1.5160 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0867 -0.7621 3.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -3.2867 3.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7598 -3.3734 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8053 -2.1514 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1691 -1.8677 4.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6996 -3.8169 4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0143 -4.4532 4.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6226 -4.0244 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6455 -5.2969 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4803 -5.3927 2.6373 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 2 0 15 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 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 19 35 1 0 35 36 1 0 36 37 2 0 36 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 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 18 78 1 0 18 79 1 0 19 80 1 6 20 81 1 0 20 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 34105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 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 48128 1 0 M END