HMDB0116382 RDKit 3D DG(11D5/13D5/0:0) 140141 0 0 0 0 0 0 0 0999 V2000 16.0025 -5.6108 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8811 -5.1498 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5019 -3.7165 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7008 -2.8352 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4440 -1.3781 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3659 -0.8629 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1370 -0.5723 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4703 -0.1481 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0114 0.3041 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9621 1.7834 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6500 2.4262 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6619 2.3460 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 1.1166 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 0.3408 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 1.1399 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 1.7356 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 2.5728 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 1.8307 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 0.8716 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 0.1741 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 1.1143 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 1.6080 3.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.5362 2.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 2.4582 3.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6509 3.7835 2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 4.2932 2.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 1.9802 4.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 1.6140 3.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 2.3882 3.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 3.6285 3.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 1.7937 3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 2.8815 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 3.3912 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 2.4813 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 1.9826 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5422 1.2118 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7635 0.8846 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8517 0.2556 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4283 -1.0480 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6689 -1.5085 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8123 -1.7388 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7081 -0.9004 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6118 -1.4358 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7233 -0.6084 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0003 -0.6007 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7280 -1.8894 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1930 -2.4710 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1519 -1.5010 -2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2224 -2.7070 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8760 -3.7371 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0844 -2.9411 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2912 -4.2061 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2890 -0.1554 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0179 0.2282 -3.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5286 -0.6152 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7591 -0.8014 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1311 -6.7053 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9335 -5.0720 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7566 -5.2910 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0142 -5.8381 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3159 -5.1681 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1079 -3.6795 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7123 -3.4359 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1940 -3.0308 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4676 -3.1366 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1706 -1.1743 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3829 -0.8429 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5148 -0.0883 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5659 -0.1019 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5339 2.2215 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5843 2.1984 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8158 3.5659 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0900 2.1837 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0894 2.8258 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8516 3.1316 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1924 1.4383 -3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6773 0.4270 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 -0.1782 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -0.4871 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 0.4258 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 1.9392 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 2.4297 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 0.9777 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 3.2345 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 3.3027 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 2.5846 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 1.3146 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 0.0808 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 1.3690 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -0.5505 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -0.4417 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 2.6600 3.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 3.6427 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 4.5336 3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 4.8413 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 1.0389 4.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 2.6687 5.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 1.4701 3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 0.9332 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 2.6434 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 3.7606 3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 3.9631 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1150 4.2200 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 1.6354 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 3.0927 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4029 1.3272 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 2.8452 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1194 0.2170 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9962 1.6780 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1280 1.8340 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3474 0.2400 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2019 0.9766 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7395 0.0999 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6052 -0.8358 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2357 -1.8546 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8586 -0.6786 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4029 -2.4044 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8607 -0.8987 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3672 0.4571 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7293 0.1231 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9145 -0.1038 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1246 -2.6970 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6182 -1.7779 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8312 -3.3881 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4050 -2.8056 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0831 -2.0178 -2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4142 -0.6667 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5837 -1.0742 -3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1098 -3.2912 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7927 -4.1456 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2150 -4.5957 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6034 -4.9452 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2187 -3.9751 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5080 -4.5923 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5906 -0.4373 -4.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3341 1.2640 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9432 0.0800 -3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8964 -1.8666 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6465 -0.4139 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7008 -0.2261 -3.2597 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 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 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 43 49 2 0 49 50 1 0 49 51 1 0 51 52 1 0 8 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 55 6 2 0 51 41 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 1 25 93 1 0 25 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 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 50129 1 0 50130 1 0 50131 1 0 52132 1 0 52133 1 0 52134 1 0 54135 1 0 54136 1 0 54137 1 0 56138 1 0 56139 1 0 56140 1 0 M END