HMDB0093098 RDKit 3D DG(i-12:0/0:0/19:0) 105104 0 0 0 0 0 0 0 0999 V2000 -11.6527 3.9644 2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8218 3.1816 2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6548 2.8033 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4319 1.9215 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5104 0.6453 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3983 -0.3017 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0353 -0.0360 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2139 1.0789 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9407 1.2642 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3213 0.2601 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 -0.2985 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 -1.1248 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 -1.5828 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -2.3184 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -1.5991 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -0.4620 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -1.0347 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -1.9306 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -2.4824 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -3.6563 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -1.8770 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -2.5261 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -3.7461 -0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5339 -4.4733 0.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -3.1899 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3716 -2.4089 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 -2.9207 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 -4.1189 -0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7166 -1.9558 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9097 -2.7658 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1381 -2.1444 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7388 -1.0646 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9296 0.1922 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7562 0.6761 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9662 1.9507 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6011 3.0989 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9706 3.4080 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5665 4.5622 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8344 3.7790 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7798 3.3447 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4156 4.8572 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0238 4.4068 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6927 3.8926 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0703 2.3804 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5221 3.7060 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5608 2.2638 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5274 1.6567 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5497 2.5285 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4583 0.0661 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7148 0.8113 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4404 -0.6852 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7295 -1.2580 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0107 0.0328 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3875 -0.9869 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2447 1.0402 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5918 2.0978 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2900 2.2290 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8977 1.6873 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2493 0.7332 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0425 -0.5975 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 0.4722 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 -1.0321 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0751 -0.7134 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3530 -2.0772 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -2.1776 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7246 -0.6654 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 -2.8028 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 -3.2251 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -1.1078 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -2.2871 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 -0.0074 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 0.2074 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 -1.4547 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.1324 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -1.3084 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -2.7768 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -2.7777 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -1.8302 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -4.4006 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 -4.8489 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -2.5124 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 -4.0183 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8560 -1.5201 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 -1.2328 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 -3.4635 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6117 -3.5722 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0015 -1.8476 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9550 -2.9659 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7793 -0.8255 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9014 -1.4441 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5213 1.0101 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9503 0.1610 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -0.0684 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7385 0.7618 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 2.2195 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9696 1.7796 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9507 3.9899 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6208 2.8490 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6079 2.4882 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5631 5.4853 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9582 4.7485 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6307 4.3368 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8427 2.8538 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9311 4.3894 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7192 4.3692 2.5272 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 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 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 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 22 77 1 0 22 78 1 0 23 79 1 6 24 80 1 0 25 81 1 0 25 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