HMDB0095201 RDKit 3D TG(12:0/13:0/a-21:0)[rac] 149148 0 0 0 0 0 0 0 0999 V2000 -3.2187 -0.9023 6.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 -2.2114 6.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -3.2921 5.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1131 -4.6026 5.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 -5.6536 4.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -5.8781 4.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -6.9918 3.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -7.2908 3.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -6.1056 3.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -6.3916 3.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -5.2372 3.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -4.9558 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -3.8335 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -3.1523 2.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -3.5144 -0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -2.4744 -0.6913 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5212 -3.0926 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1033 -3.9091 -2.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -4.6411 -3.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -4.6115 -3.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -5.4565 -4.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -5.1070 -4.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -5.8839 -5.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -5.6291 -5.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 -5.7729 -4.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -4.8656 -3.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 -5.1277 -2.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 -4.1745 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 -4.2646 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 -3.2837 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 -3.2975 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -1.6175 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -0.9082 -1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 0.0849 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 0.4035 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 0.8061 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 1.6808 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 2.4893 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 3.4632 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 4.3123 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 3.5113 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 4.1993 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8202 4.9453 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 6.1698 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 6.7786 -2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 7.9958 -3.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 9.2051 -2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 9.4583 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 9.3764 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 8.0895 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 8.2272 -2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 8.7012 -1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 10.0497 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 7.7128 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 6.4374 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 -0.8417 6.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -0.0206 6.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -0.8643 5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 -2.0829 6.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 -2.4848 7.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -3.4157 5.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 -2.9656 4.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9353 -4.9495 6.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 -4.4631 5.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 -5.4397 3.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 -6.6235 5.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -6.1445 5.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -4.9348 4.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -6.6391 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 -7.8811 4.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -8.1647 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -7.6476 4.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 -5.2669 4.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -5.8603 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -7.2934 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -6.7405 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 -5.4967 3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -4.3514 3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 -4.5946 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -5.8231 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 -1.8950 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 -2.2996 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 -3.7057 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 -5.1190 -5.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 -6.5161 -4.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -4.0341 -4.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -5.4083 -3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -6.9802 -5.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -5.7639 -6.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -4.5909 -6.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -6.2966 -6.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -5.6044 -5.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -6.8589 -4.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 -3.8077 -4.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -4.8210 -3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -6.1820 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -4.8568 -3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 -4.3449 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -3.1485 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 -3.9605 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -5.2862 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -3.5350 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -2.2849 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 -3.8138 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 -2.2262 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -3.6659 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 -0.8551 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -2.1774 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 1.4695 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 0.1329 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 2.3102 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 0.9564 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 3.0879 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 1.8104 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 4.1544 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 2.9547 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 5.0431 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 4.9181 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 2.5919 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 3.0024 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 4.8614 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0190 3.4459 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 4.2738 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8678 5.2933 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 5.9950 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 6.8911 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 5.9763 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0604 7.0530 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 7.7629 -3.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 8.2645 -3.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 9.5956 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 10.0180 -3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 9.0007 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5098 10.5911 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 9.6505 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 10.1821 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 7.2800 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 7.6919 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 8.9110 -3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 7.2381 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 8.7189 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 10.4846 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 10.7975 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 10.1024 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 7.5235 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 8.1960 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 6.7043 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 5.9299 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 5.7650 0.0828 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 2 0 13 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 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 16 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 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 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 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 16 81 1 1 17 82 1 0 17 83 1 0 21 84 1 0 21 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 53142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END