HMDB0109595 RDKit 3D TG(i-19:0/10:0/8:0) 122121 0 0 0 0 0 0 0 0999 V2000 -9.9540 7.5960 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9216 6.4937 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3617 5.2169 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3486 4.1261 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1344 3.8462 2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 2.7323 2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 3.0245 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 1.9276 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 0.5990 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 0.7190 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 1.1680 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 0.3402 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 0.4998 -1.7266 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2048 -0.7277 -2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 -1.8322 -2.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 -2.4883 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 -2.1399 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 -3.6930 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 -4.2267 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2185 -5.4123 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9928 -6.5070 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -7.6915 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6997 -8.8252 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 -9.2517 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 1.5949 -2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 1.0306 -1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 1.7533 -2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 2.9495 -2.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 1.3140 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 2.4474 -2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 1.9565 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 0.9495 -2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 0.4688 -2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 1.6636 -2.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 1.4828 -2.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 0.7578 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 -0.6902 -1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8527 -1.4052 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3436 -1.2567 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 -1.9987 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6973 -1.6360 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9157 -0.3028 2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2513 0.3119 2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8942 0.6487 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2828 1.2325 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1197 1.8710 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4838 8.5622 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8405 7.4636 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2739 7.6528 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7635 6.4399 2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9941 6.8577 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3341 4.9281 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5743 5.4261 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7339 3.2386 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4264 4.4339 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8185 4.7583 3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1088 3.5489 3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5306 1.8250 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0367 2.6449 4.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 3.2538 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 3.9203 2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 2.2355 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 1.7850 3.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 -0.0789 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0495 0.1327 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 0.8773 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -0.9915 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 -0.5379 -3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -3.3527 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4515 -4.4057 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 -3.4434 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 -4.6043 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 -5.8048 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 -5.1080 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2887 -6.1684 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -6.8430 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9321 -7.3343 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 -8.0364 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3928 -9.6354 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9310 -8.4725 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 -10.3691 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 -8.8100 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -8.9911 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 2.5227 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 1.7872 -3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 0.4943 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 0.8740 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 3.2310 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 2.9823 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 1.4541 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 2.8510 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 0.0723 -2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 1.4417 -3.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 0.1239 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -0.3421 -3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 2.2850 -3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 2.2982 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 0.9673 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 2.5382 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1158 1.1776 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5572 0.9647 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 -1.2108 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 -1.0298 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 -1.0079 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5665 -2.4625 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7230 -1.6678 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6059 -0.1968 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0795 -2.1615 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5995 -3.0860 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1080 -2.4134 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 -1.8436 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1778 0.4601 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5091 -0.3627 3.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1257 1.3155 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9608 -0.2194 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9292 -0.0756 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0743 0.4670 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5124 2.0814 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3253 1.5527 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0368 1.7687 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3075 1.9324 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4398 2.8019 1.1792 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 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 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 13 66 1 1 14 67 1 0 14 68 1 0 18 69 1 0 18 70 1 0 19 71 1 0 19 72 1 0 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 0 22 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END