HMDB0095008 RDKit 3D TG(12:0/i-12:0/19:0) 140139 0 0 0 0 0 0 0 0999 V2000 5.2492 -4.5312 8.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -4.0781 7.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 -3.6180 8.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -3.1737 7.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -2.0210 6.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -0.7999 7.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 0.3571 6.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 0.7264 5.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 1.9351 4.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 2.2367 3.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 3.4197 2.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 4.6775 3.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1069 5.8975 2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 5.9132 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 5.7583 2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 5.8193 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 4.7578 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 3.3642 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 2.3529 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 2.7371 -1.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 1.0283 -0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 0.0981 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -0.1584 -1.5623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4670 -0.8529 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -1.3357 -0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -2.2968 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.8641 -1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -2.7308 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -3.8243 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -4.3872 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 -3.4584 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -4.1816 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 -5.3081 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 -4.8443 -3.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8440 -3.9245 -3.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0531 -3.4831 -4.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 -2.6949 -5.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 -1.4179 -4.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 -1.0204 -2.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -0.5017 -3.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 0.7147 -3.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 -1.2326 -5.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -1.4392 -5.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -0.1945 -5.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 -0.5996 -5.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 0.5571 -5.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 1.2560 -4.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 2.4284 -4.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 3.0606 -3.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 4.2301 -3.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1338 3.8666 -3.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 4.7518 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 -4.7565 9.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 -5.4377 7.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 -3.7213 8.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 -3.3167 6.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 -4.9965 6.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -4.4897 8.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 -2.7638 8.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -2.9728 8.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -4.0374 6.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 -1.7418 6.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -2.3457 5.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -1.0738 7.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.5166 8.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.1149 5.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 1.2221 6.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 -0.1161 4.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 0.9040 6.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 2.7493 5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.6960 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 1.3372 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 2.4646 4.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 3.5298 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 3.2227 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 4.8226 4.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 4.4883 4.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 6.7943 3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 6.0765 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 6.8844 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 5.1423 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 6.6245 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 4.8278 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 5.6951 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 6.8187 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 4.9143 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 4.8773 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 3.3159 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 3.1398 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -0.8697 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 0.3360 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 0.8228 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 -1.7322 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -0.1862 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 -3.1333 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -1.8935 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -4.6025 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -3.4617 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 -5.1574 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -4.9330 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 -2.6827 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -2.9206 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 -3.4581 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 -4.5947 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 -5.8864 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 -6.0237 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -4.3246 -3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 -5.7165 -4.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7738 -4.4858 -3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7023 -3.0532 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1338 -4.4085 -5.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0001 -2.9012 -5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 -2.4194 -6.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 -3.2660 -5.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4900 -1.3560 -3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6942 -1.4160 -4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -0.5368 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -0.6711 -5.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -2.2373 -5.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -2.0713 -4.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 -2.0219 -6.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 0.4105 -4.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 0.4182 -6.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 -1.3424 -4.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -1.1908 -6.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 1.2722 -6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 0.1759 -6.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 0.5207 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.7072 -4.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 3.1146 -5.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 2.0180 -4.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 3.4732 -2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 2.3477 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4056 5.0616 -3.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4867 4.1248 -4.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7712 4.4606 -2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2867 2.8006 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5506 5.1898 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 5.4185 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 3.8593 -0.9412 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 2 0 19 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 2 0 26 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 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 23 39 1 0 39 40 1 0 40 41 2 0 40 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 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 22 90 1 0 22 91 1 0 23 92 1 6 24 93 1 0 24 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 38117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END