HMDB0093190 RDKit 3D DG(i-13:0/0:0/i-14:0) 93 92 0 0 0 0 0 0 0 0999 V2000 7.6309 1.6921 -2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 1.1766 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5979 1.6030 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0807 -0.2456 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 -1.2377 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -1.4539 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4196 -1.9221 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 -2.0935 2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 -0.8578 2.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 -1.1535 4.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -2.1810 3.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 -1.7895 2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 -0.5140 3.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -0.1802 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 0.8507 2.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 -0.9587 1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -0.9317 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 0.1882 -0.6815 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1753 1.4128 -0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 -0.1596 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -0.1756 -1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 0.8826 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 2.0510 -1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 0.6716 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 0.3306 -2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 0.1328 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 -0.9293 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -1.3631 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8484 -0.3767 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2482 0.6293 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3249 1.5818 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5705 0.8714 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6082 1.8572 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8349 1.0463 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1273 2.6001 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8165 1.3099 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 1.2804 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 2.7993 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6693 1.8089 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5465 1.6243 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 2.7064 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 1.1320 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0515 -0.5058 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3477 -0.2807 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 -0.9890 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3985 -2.2235 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 -2.3001 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8693 -0.6041 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 -2.9358 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2319 -1.1900 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -2.8751 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3754 -2.6023 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 -0.1675 3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 -0.2969 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1905 -1.5963 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -0.2113 4.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 -2.2594 4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7275 -3.1934 3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -2.6368 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -1.6486 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 0.3083 3.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -0.6106 4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0621 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -1.8745 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 0.2363 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 1.3271 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 0.5403 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 -1.1756 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 1.5674 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -0.2078 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 -0.6825 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 1.0893 -3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4932 1.1112 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 0.0221 -3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -0.6072 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 -1.8185 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1247 -1.8649 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8206 -2.2316 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7833 -0.9775 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5947 0.1179 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5043 1.2542 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7873 0.0349 -2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5755 2.3024 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8475 2.1406 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0388 0.3109 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3436 0.1246 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8281 2.5515 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6786 1.7396 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5451 0.4841 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0874 0.3592 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5981 3.5353 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9975 2.8049 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4092 1.9765 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 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 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 3 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 11 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 13 62 1 0 17 63 1 0 17 64 1 0 18 65 1 6 19 66 1 0 20 67 1 0 20 68 1 0 24 69 1 0 24 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 M END