HMDB0094339 RDKit 3D DG(i-21:0/i-18:0/0:0) 129128 0 0 0 0 0 0 0 0999 V2000 -16.4852 0.1973 2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0135 -0.9218 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7367 -0.9801 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5393 -0.6806 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3709 0.6170 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9586 0.9565 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3503 -0.0828 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9392 0.2492 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9962 0.3730 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6071 0.7237 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9393 -0.2766 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7582 -1.6314 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0682 -2.5540 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -2.5444 -1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8451 -1.3993 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 -0.3971 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 -1.0064 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -1.5304 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 -2.1037 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -1.1847 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 0.0365 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 0.8698 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 0.2932 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 1.3566 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 1.5412 -1.1105 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7220 0.3013 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -0.8147 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 1.7305 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 2.9594 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 3.8815 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 3.0329 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 2.4234 2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5653 3.0153 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 3.0340 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 1.6648 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 0.7758 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4271 1.4007 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4390 0.4556 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 1.0400 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1961 1.3032 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5935 1.8833 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6618 1.0005 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7290 -0.3358 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8052 -1.2184 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7531 -2.5174 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8242 -3.4669 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4228 -3.2171 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2292 -0.1253 3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8896 0.9973 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6176 0.6455 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0559 -1.9211 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1995 0.0033 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5818 -1.7036 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0716 -1.3535 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9925 -0.5873 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1075 -1.5491 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0229 0.6738 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7439 1.4315 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3541 1.1382 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9907 1.9232 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4115 -1.1047 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9656 -0.1450 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9682 1.1478 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6226 -0.5918 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0600 -0.5074 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3698 1.2334 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0014 0.8708 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6252 1.6843 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6563 -0.3703 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0669 0.1413 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1463 -1.5870 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7190 -2.0761 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6550 -2.5875 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3107 -3.6515 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 -3.3120 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1251 -3.1460 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 -1.6919 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -0.8125 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 0.1918 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 0.3288 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 -0.1563 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 -1.7437 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -2.3850 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -0.7393 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -2.4909 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 -2.9983 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -1.7302 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 -0.9295 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 1.1512 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 2.3229 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 2.4596 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 0.3753 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 0.1469 -2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -1.4205 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 4.1495 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 2.5792 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 1.3313 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 2.3040 3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 2.4190 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7033 4.0814 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 3.6912 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9682 3.5269 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 1.6954 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 1.1649 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0495 -0.1700 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 0.5649 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 2.3577 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 1.5350 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1890 0.2711 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 -0.5057 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7792 2.0095 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5643 0.4300 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5317 2.1322 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0285 0.4350 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6251 2.8535 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7937 1.9753 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6368 1.5115 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6281 0.8760 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7676 -0.8761 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9312 -0.1415 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6180 -1.4895 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8016 -0.7709 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8548 -2.3183 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8212 -2.9529 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5720 -3.7870 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8220 -4.3479 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6188 -2.7604 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5447 -4.2497 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1168 -3.2267 0.3648 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 1 0 15 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 2 0 29 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 45 46 1 0 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 24 89 1 0 24 90 1 0 25 91 1 6 26 92 1 0 26 93 1 0 27 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 M END