HMDB0072454 RDKit 3D TG(10:0/17:0/19:0) 149148 0 0 0 0 0 0 0 0999 V2000 6.4997 7.8900 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 6.5932 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 6.4217 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 5.1114 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 4.9032 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 3.6604 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 2.4481 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 1.1727 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 0.0004 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 0.0175 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 -1.1826 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 -2.4665 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -3.6995 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 -3.8741 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 -3.8946 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -4.1307 -2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -4.1018 -2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -4.9326 -2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -4.7379 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -5.1384 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -4.0770 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -3.9038 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 -3.3366 2.0981 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0944 -4.2598 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -4.3106 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 -5.0901 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 -5.7206 1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -5.2225 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 -4.9499 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -4.9888 -3.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 -4.0263 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 -2.6031 -3.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 -1.7531 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 -1.5270 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5847 -0.6095 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5934 -0.2971 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -2.0371 1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -1.0532 2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -1.4275 3.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 0.3386 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 0.9279 3.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 2.2865 3.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 3.3508 3.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 4.7170 3.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 5.0028 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 5.3134 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 4.5725 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 4.8420 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 3.9831 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 4.3245 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 3.4621 -2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 1.9949 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.1801 -3.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.2956 -2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -0.8651 -2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 8.5304 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 8.4438 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4652 7.6409 -3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 6.5996 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 5.7363 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 7.2797 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 6.4314 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 4.2550 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 5.1834 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 4.9229 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 5.8099 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 3.5983 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 3.7304 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 2.4375 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 2.5207 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 1.0556 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 1.1804 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -0.9056 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.0346 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 0.8989 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 0.0660 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7548 -1.0836 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 -1.2049 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -2.5752 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -2.4639 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 -4.6234 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 -3.6131 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -3.0576 -2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 -4.8184 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -2.9517 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -4.7856 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 -3.3156 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 -5.0502 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 -3.0287 -2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -4.2726 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -4.8167 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -6.0485 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -3.1729 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -4.8390 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -3.3306 3.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -5.2713 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -3.8474 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 -4.5991 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 -6.3133 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -4.1283 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -5.8692 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -5.0471 -4.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 -6.0298 -3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -4.2187 -3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 -4.4041 -4.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2231 -2.0850 -4.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 -2.4340 -4.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -2.0107 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 -0.6844 -3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5592 -2.3880 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0198 -0.8954 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 -1.1436 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 0.2795 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6744 0.8235 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2304 -0.7537 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5622 -0.7350 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 0.2433 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 0.9169 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 0.8495 4.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 0.2360 4.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 2.3241 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 2.5377 5.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 3.0729 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 3.2768 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 4.8388 4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 5.4952 3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 4.2144 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 5.9025 3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7800 6.4295 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1921 5.4086 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 4.9209 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 3.4770 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 4.8712 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 5.9282 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 4.1209 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 2.9342 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 4.2380 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 5.3751 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 3.7158 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 3.5470 -3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 1.6579 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 1.8716 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 1.2585 -4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 1.5099 -3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -0.8213 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -0.4810 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -0.7128 -3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -0.3318 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -1.9431 -2.2948 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 23 37 1 0 37 38 1 0 38 39 2 0 38 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 53 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 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 22 93 1 0 22 94 1 0 23 95 1 1 24 96 1 0 24 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 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 36116 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 52142 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