HMDB0116422 RDKit 3D DG(9D3/11D3/0:0) 116117 0 0 0 0 0 0 0 0999 V2000 -15.2152 2.9102 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1137 1.9590 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1852 2.4729 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1224 1.4259 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8817 1.5494 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1770 0.4991 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7106 0.2690 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9216 0.4094 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4727 0.2096 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 1.1836 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9283 1.5252 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 2.4367 1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 1.9178 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 0.8327 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -0.4972 2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -1.3564 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -1.6737 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -1.1810 1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -2.5240 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -2.8241 0.0777 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0979 -4.2672 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 -4.4724 1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -2.5712 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -2.9659 -1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -2.4096 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -1.4451 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 -2.9457 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 -2.1455 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -2.7715 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 -2.8495 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3802 -3.5040 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3218 -2.7450 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 -1.3705 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5773 -0.6921 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 0.6580 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0359 0.9415 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0753 2.1944 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1951 2.8893 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9023 3.7532 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4329 2.8725 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8908 2.7683 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4222 4.1640 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 1.7877 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7613 1.9698 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9833 -0.3779 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6483 -1.7095 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2367 0.2352 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4589 -0.3122 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9550 2.4233 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7876 3.2700 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8585 3.7975 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5433 1.7622 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5348 0.9791 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7468 2.6202 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7146 3.4191 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4502 0.9696 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6622 -0.8029 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1065 1.4482 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3548 -0.2516 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 -0.8044 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 -0.0137 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 0.8946 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6721 2.1804 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8110 2.2850 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2984 0.7722 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 3.3182 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 2.8997 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 1.7213 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 2.8020 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.7463 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 1.2466 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -0.5921 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 -1.1030 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 -2.3738 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 -1.0962 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 -2.2229 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -4.4679 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 -5.0087 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -5.2410 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 -1.5018 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -3.1903 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -2.9572 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -3.9640 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 -1.0653 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -2.2442 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -2.1193 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 -3.7554 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 -3.4429 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0804 -1.8144 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8036 -3.6581 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2127 -4.5103 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 -3.2929 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9747 -2.7638 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6981 -0.7416 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0206 -1.4628 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1473 -0.6110 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4792 -1.3203 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8074 3.4957 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9422 2.1231 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7254 4.3362 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1439 4.4351 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8071 2.9540 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4599 3.2199 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4619 1.7952 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0112 4.6359 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6136 4.7191 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3276 4.1578 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9735 1.8599 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6071 1.3589 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7109 3.0489 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3506 -1.6185 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9022 -2.2686 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6030 -2.3133 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0022 0.5482 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0318 -0.8349 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1618 -1.0379 -2.4333 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 39 40 1 0 37 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 6 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 4 2 0 43 35 2 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 20 76 1 1 21 77 1 0 21 78 1 0 22 79 1 0 23 80 1 0 23 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 40104 1 0 42105 1 0 42106 1 0 42107 1 0 44108 1 0 44109 1 0 44110 1 0 46111 1 0 46112 1 0 46113 1 0 48114 1 0 48115 1 0 48116 1 0 M END