HMDB0093007 RDKit 3D DG(10:0/i-21:0/0:0) 105104 0 0 0 0 0 0 0 0999 V2000 14.3700 1.2735 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3409 2.3529 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2248 2.2590 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5627 0.9079 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4501 0.8347 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8308 -0.5411 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7131 -0.7054 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.0675 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 -2.3280 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4609 -1.4578 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 -0.6030 -0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -1.5904 1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 -0.8926 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 -1.0896 1.7572 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0390 -2.5151 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -3.4158 1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -0.6557 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 0.3263 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 0.8345 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 0.7074 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.2090 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 0.2815 -2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -0.2955 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -1.2415 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -0.5861 -2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 0.5441 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -0.0332 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 1.0185 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 1.5875 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 0.5217 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6252 1.1149 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3256 2.1816 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8416 1.7153 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 0.5774 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9737 0.9969 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9303 -0.1489 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4390 -0.6330 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4086 -1.7891 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1547 0.4451 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9644 0.2949 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6889 1.2182 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2579 1.4852 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8904 2.1681 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8047 3.3459 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6036 2.4198 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4678 3.0336 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1481 0.7491 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3058 0.0913 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8499 1.0179 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7130 1.6138 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4725 -0.6121 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5789 -1.3415 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 0.0526 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.6915 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 -2.2895 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 -2.8486 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2563 -3.4128 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -2.2762 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -1.2826 3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 0.2049 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -0.4702 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -2.7859 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -2.5597 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -3.1055 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 1.5252 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -0.1400 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 1.6451 -3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 2.1530 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 0.8916 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -0.4987 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 -0.9680 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 0.4767 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -1.9870 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 -1.8325 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -1.3593 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -0.2471 -3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 0.8682 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 1.4113 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -0.9251 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -0.3693 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 1.8861 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 0.6870 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9038 2.3093 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 2.0564 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 -0.2675 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7572 -0.0462 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3126 0.3480 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 1.6293 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1451 2.6075 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5936 3.0409 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0376 1.4717 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3693 2.5989 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3212 -0.2794 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0984 0.1223 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5519 1.8377 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6747 1.3715 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3983 -0.9300 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7865 0.2579 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6869 -1.0650 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1992 -1.3684 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8433 -2.5258 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7944 -2.2151 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8801 0.9262 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4699 1.2171 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6347 -0.0224 2.7470 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 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 13 59 1 0 13 60 1 0 14 61 1 1 15 62 1 0 15 63 1 0 16 64 1 0 20 65 1 0 20 66 1 0 21 67 1 0 21 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