HMDB0094523 RDKit 3D DG(i-24:0/0:0/8:0) 108107 0 0 0 0 0 0 0 0999 V2000 -16.3038 0.4321 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6689 -0.2624 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5495 0.6509 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9173 -0.0049 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8098 0.7438 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6175 1.0335 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0245 -0.2827 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7993 -0.0176 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4666 1.1664 0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0263 -1.0028 0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8774 -0.9767 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6736 -0.3202 0.9756 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9070 1.0185 0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 -1.1059 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 -0.6907 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7905 0.4927 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 1.3985 -1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 0.7598 -2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 1.6462 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 1.1552 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -0.1572 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -0.1411 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -1.5408 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 -1.6913 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.8011 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 -1.0638 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3532 -0.1771 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 -0.4438 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 0.3185 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 0.0553 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -1.3479 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5978 -2.1058 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9264 -1.8485 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3767 -0.7270 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 0.6695 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1261 0.9321 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5726 0.5599 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4590 0.7650 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8667 0.3457 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5549 2.1993 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2800 1.5393 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6665 0.2828 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3577 0.1159 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1764 -1.2037 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3876 -0.4465 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8905 0.8162 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9624 1.6213 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6051 -1.0682 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7182 -0.1349 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1914 1.6643 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4493 0.0985 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8269 1.7030 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8926 1.5920 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7730 -0.8698 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6886 -0.8956 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9580 -0.5290 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5578 -2.0379 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 -0.3932 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4577 1.5810 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 -1.0507 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2320 -2.1893 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.1918 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 1.3242 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 1.9384 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 2.6256 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 1.9315 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 1.0252 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -0.4390 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -0.9663 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 0.5869 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 0.0744 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -2.2334 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -1.7020 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -2.7551 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -1.5526 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 0.2746 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -1.0528 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 -0.8069 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -2.1104 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 0.8819 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -0.3791 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -0.1733 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -1.5433 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 0.2429 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 1.4133 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1772 0.8166 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 0.2457 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3579 -1.3535 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8638 -1.9432 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9511 -2.3072 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 -3.2157 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2319 -2.8005 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6585 -2.0193 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7533 -0.7517 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4230 -0.9462 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9932 1.2373 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4139 1.2281 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0834 2.0255 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7037 0.4289 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9214 1.1814 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6764 -0.4970 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1309 0.0772 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4761 0.2697 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2392 1.1853 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7469 -0.5896 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6721 2.5403 2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4588 2.2933 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6357 2.8308 1.0755 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 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 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 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 11 56 1 0 11 57 1 0 12 58 1 1 13 59 1 0 14 60 1 0 14 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 19 65 1 0 20 66 1 0 20 67 1 0 21 68 1 0 21 69 1 0 22 70 1 0 22 71 1 0 23 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 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