HMDB0298497 RDKit 3D DG(i-12:0/PGD1/0:0) 105105 0 0 0 0 0 0 0 0999 V2000 -10.2964 -0.4562 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6405 0.5969 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9361 -0.0278 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2584 0.8512 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2309 1.6855 2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4270 2.6352 2.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0553 3.5992 1.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1533 2.0957 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2694 1.5634 2.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 0.9901 2.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9704 -0.5130 2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 -1.1277 3.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6019 -1.0941 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 -0.1830 -0.0071 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4350 -0.7585 -0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5980 1.0275 0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1217 1.0975 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 -0.0645 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 0.0352 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -1.1361 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -2.4403 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -2.4348 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 -2.2464 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -3.2314 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 -1.0978 -1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -1.0880 -2.2172 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9872 -0.8970 -3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -1.9858 -4.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 0.0212 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -0.0422 -1.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -1.0642 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -2.0858 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -1.0516 -2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 0.2526 -2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 0.4943 -3.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0207 0.7990 -2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4420 0.0975 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 0.1831 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2639 -0.5453 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4157 -0.0098 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6572 0.3964 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6119 0.7363 2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6261 1.7661 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2397 -1.0076 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5202 -1.1137 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9122 0.0906 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9067 1.3709 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5976 1.1191 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0284 -0.6525 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7385 -0.8009 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1784 1.4986 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7223 0.1716 3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5105 1.0093 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7320 2.2328 3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0273 3.3642 2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4952 4.3929 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9007 2.1255 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5865 1.5758 3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 1.3903 2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7068 -1.2195 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1323 -2.0993 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 0.0926 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 -1.5893 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 1.9219 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 2.0722 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 1.1266 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 -1.0352 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -0.0177 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 0.1852 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 0.9497 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -1.1640 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.9833 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -2.6581 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -3.2194 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -3.4667 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -1.7183 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -2.0501 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -0.9438 -4.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 0.0322 -4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -2.7538 -4.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -0.0546 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 1.0291 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 -1.5212 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 -1.7874 -3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 0.3163 -3.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 1.1188 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 1.3460 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2575 -0.3704 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9836 0.9556 -2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 1.9263 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2970 -1.0584 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5336 0.0689 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6073 -0.1549 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4903 1.2910 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4374 -0.8248 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5260 -1.6191 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0898 0.9091 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 -0.7582 2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1535 -0.3530 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1409 1.6184 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5526 -0.1315 3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5748 0.9485 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1487 2.4953 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6344 2.1595 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1498 1.6815 -0.4102 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 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 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 41 43 1 0 16 10 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 1 7 56 1 0 8 57 1 0 9 58 1 0 10 59 1 1 13 60 1 0 13 61 1 0 14 62 1 6 15 63 1 0 16 64 1 6 17 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 26 77 1 6 27 78 1 0 27 79 1 0 28 80 1 0 29 81 1 0 29 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 42100 1 0 42101 1 0 42102 1 0 43103 1 0 43104 1 0 43105 1 0 M END