HMDB0093642 RDKit 3D DG(i-16:0/16:0/0:0) 108107 0 0 0 0 0 0 0 0999 V2000 -3.5192 -8.8244 -2.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 -7.3880 -3.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 -6.8089 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 -5.3781 -3.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3046 -4.6298 -2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5637 -5.1885 -3.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7463 -4.3491 -2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0293 -4.2803 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1880 -3.4131 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2047 -2.0051 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2119 -1.0313 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7802 -1.2024 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -0.0694 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 -0.1847 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 -1.4253 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 -1.6490 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -2.7237 -0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -0.8034 -1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -1.1232 -1.7613 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8532 -1.2797 -3.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -0.1281 -3.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 -0.1352 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -0.6028 -1.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 0.0279 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 1.1060 -0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -0.5483 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 0.2848 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 1.6153 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 2.4235 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0557 2.7951 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 3.6385 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 4.0274 2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2685 4.8338 2.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 5.2384 4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 6.0792 4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8665 5.3472 3.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1668 6.0245 4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5399 6.5244 5.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6905 7.5580 6.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6730 5.2960 6.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 -9.0324 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -9.0656 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -9.5590 -3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -6.7759 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -7.3994 -4.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -6.9089 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8126 -7.4407 -3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -5.3638 -4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1967 -4.8360 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1873 -3.5880 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3680 -4.4674 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4991 -5.1515 -4.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7407 -6.2389 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6328 -3.3189 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6675 -4.7418 -3.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1663 -4.0792 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3363 -5.3552 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4107 -3.5089 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1050 -3.9511 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2988 -2.0048 -2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2629 -1.6163 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2344 -0.9300 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5907 -0.0026 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3331 -2.1622 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7502 -0.9997 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1154 -0.0694 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3419 0.9222 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 0.7057 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 -0.1136 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 -1.4818 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 -2.3093 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -2.1046 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -1.5071 -3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -2.1607 -3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 -0.2530 -4.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.1125 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 0.8868 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -0.7805 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -1.5493 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 0.5240 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -0.2730 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 1.4316 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 2.2450 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 3.3978 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 1.9896 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 3.4688 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 1.9602 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.6042 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 3.1237 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 4.6353 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9899 3.1275 2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 4.1135 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 5.7153 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5294 5.9223 4.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3756 4.3792 4.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5199 6.9230 3.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5705 6.5054 5.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8909 4.3927 4.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8146 4.9376 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2774 6.8248 3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9836 5.2725 3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5987 6.9457 5.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3980 8.2924 6.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0631 7.1783 6.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 8.1542 5.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8562 4.3762 5.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7510 5.1584 6.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5485 5.4510 6.9909 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 38 39 1 0 38 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 19 72 1 1 20 73 1 0 20 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 26 78 1 0 26 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 40108 1 0 M END