HMDB0100917 RDKit 3D TG(15:0/15:0/8:0) 125124 0 0 0 0 0 0 0 0999 V2000 -4.3586 -5.0967 1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -4.8280 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -6.1633 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -5.9876 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -7.3518 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 -7.4309 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -6.9997 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 -5.6182 -3.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 -4.5398 -2.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -4.4987 -3.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -3.3617 -2.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -2.0370 -2.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -0.9355 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 0.3487 -2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 1.4805 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 1.4787 -1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 2.4748 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 3.5632 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 3.0523 0.8730 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6344 4.1841 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 4.9323 2.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 6.0274 3.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 6.4402 3.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 6.6704 3.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 6.1626 4.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.6588 4.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 3.9820 5.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 4.4447 6.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 3.7582 7.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 2.2673 7.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 2.2516 1.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.9407 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 0.5398 1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 -0.0951 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 0.1497 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 0.5345 2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 1.8135 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 1.9878 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 3.2501 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 3.5023 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 2.5128 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 2.8642 -3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 1.9589 -4.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 0.5503 -3.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -0.3992 -5.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 -1.7730 -4.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -2.8547 -5.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 -6.0686 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -5.2462 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -4.2619 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 -4.3360 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -4.1254 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -6.6755 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -6.7444 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -5.4221 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -5.3325 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -8.0517 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -7.7827 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -8.5296 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -6.9618 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -7.6475 -3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -7.4027 -3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -5.3973 -3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 -5.5879 -4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -3.5741 -3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -4.5464 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 -5.4152 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -4.3529 -4.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -3.5063 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -3.3464 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.7697 -3.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 -2.0295 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -0.8658 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 -1.1832 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 0.1430 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 0.5158 -3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 4.1383 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 4.2806 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 2.4758 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 3.6749 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 4.8109 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 6.3378 2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 7.7714 3.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 6.3948 5.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 6.6121 5.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 4.3955 3.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 4.2186 4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 2.8945 5.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 4.2359 6.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 4.2673 5.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 5.5325 6.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 4.0568 8.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 4.1171 7.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 1.7539 7.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 1.8955 7.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 2.0272 6.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -0.5836 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -0.9159 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 0.8205 4.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -0.8374 3.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 0.6172 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -0.2998 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 1.7172 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 2.6666 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 1.9411 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 1.0825 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 3.3238 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 4.0977 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 4.4973 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 3.6332 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 1.5057 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 2.6043 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 3.9205 -3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 2.7626 -2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 2.0681 -4.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 2.3000 -5.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 0.2121 -3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 0.4668 -3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -0.1030 -6.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 -0.3999 -5.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 -1.7978 -4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -2.0600 -3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -2.9077 -6.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -3.8641 -5.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -2.6317 -6.1940 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 19 31 1 0 31 32 1 0 32 33 2 0 32 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 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 18 77 1 0 18 78 1 0 19 79 1 6 20 80 1 0 20 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 30 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 M END