HMDB0094008 RDKit 3D DG(i-19:0/0:0/12:0) 105104 0 0 0 0 0 0 0 0999 V2000 12.7621 -0.3968 3.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1651 -0.8233 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2414 0.2532 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5968 -0.0976 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6244 -0.2989 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0963 -0.6530 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 0.4641 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6551 0.1115 -3.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7682 1.2078 -3.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 1.3949 -3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 2.4838 -3.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 2.6510 -2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 3.5101 -2.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 1.9819 -1.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 2.2352 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 1.2727 0.5706 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4017 0.0033 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 1.5343 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 1.3470 1.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 0.1595 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -0.9009 0.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.1231 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -1.2621 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -1.4657 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -1.1832 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -1.3904 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 -1.1022 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 -1.2594 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 -2.6739 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0863 -2.8755 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6395 -1.9610 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1107 -2.3044 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8566 -1.5158 -1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9128 -0.0612 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4949 0.6834 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8773 0.5650 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5855 1.4564 1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0260 1.0907 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4384 2.9092 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0299 0.2144 4.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6677 0.1944 3.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9665 -1.3199 4.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6298 -1.7630 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0094 -1.0020 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4334 0.4474 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8257 1.1905 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9207 0.7635 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9201 -0.9843 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2149 0.6407 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3081 -1.1278 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4611 -1.5627 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9153 -0.7303 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 0.4936 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7672 1.3914 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4564 -0.1899 -4.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9764 -0.7761 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 0.8188 -4.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3209 2.1432 -4.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 1.7309 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 0.4823 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2276 3.4304 -3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 2.1530 -4.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 3.2451 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 2.0160 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 1.4842 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 -0.1634 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 2.5629 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 0.8002 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 0.4690 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 0.8702 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -2.0020 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -1.5245 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 -2.5370 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -0.8890 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 -0.1093 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -1.8292 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 -0.7181 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 -2.4353 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 -0.0621 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 -1.7634 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8687 -1.0109 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 -0.5227 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 -2.9047 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3122 -3.3820 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3053 -3.9150 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6456 -2.6418 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1790 -2.2013 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4807 -0.9120 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5682 -2.3342 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1074 -3.4129 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9342 -1.8935 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4828 -1.8466 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3665 0.2840 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8313 0.3411 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6197 0.5727 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3999 1.7921 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9654 -0.4634 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8102 0.8543 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0866 1.2491 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4386 1.6783 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6465 1.3215 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1319 0.0135 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2147 3.4795 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5883 3.0771 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3948 3.3079 1.1780 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 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 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 15 63 1 0 15 64 1 0 16 65 1 1 17 66 1 0 18 67 1 0 18 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 27 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END