HMDB0116371 RDKit 3D DG(11D3/11M3/0:0) 119120 0 0 0 0 0 0 0 0999 V2000 17.6926 1.9141 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2200 1.5483 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5471 2.5501 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0989 2.1604 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0539 2.5762 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8866 1.9711 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5295 2.1084 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2863 1.2177 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4193 0.3624 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.8972 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1892 -1.7943 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9302 -1.2070 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9461 -0.7234 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -1.7644 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 -1.1264 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 -2.0582 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -3.2325 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -2.8205 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -1.9704 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -1.6719 1.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -1.4522 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -0.6351 -0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1936 0.7459 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.2379 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -1.1806 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -0.4070 -0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -0.0733 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -0.5233 1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 0.7859 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 1.0393 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 -0.1828 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 -0.8874 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4802 0.0445 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5065 -0.6614 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0344 -1.9060 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0711 -2.5800 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2379 -1.6514 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9058 -1.2730 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0417 -0.3536 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0287 0.9443 0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1770 1.4933 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6172 2.8994 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5256 3.1252 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9163 4.5808 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0159 0.4855 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4326 0.6265 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2886 -0.6706 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7705 -2.0207 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5895 1.3559 -1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2268 1.4700 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0775 1.4318 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7635 3.0082 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7466 1.5054 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1175 0.5454 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9944 2.4693 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5905 3.5685 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0976 3.2441 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2737 1.2285 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7433 2.3048 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5063 2.9877 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8694 0.1563 -2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4805 0.9517 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9651 -1.4328 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4692 -0.6422 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9756 -2.7348 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8049 -2.1065 -2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -0.3201 -3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4532 -1.9934 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -0.3306 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 0.1334 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2650 -2.0877 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 -2.5675 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 -0.3513 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -0.5246 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6384 -2.4731 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -1.5153 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -3.9218 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -3.7932 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 -3.6931 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 -2.2163 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -0.4540 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 1.4510 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 0.6632 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 2.2374 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 -1.2479 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -2.2409 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 1.8009 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 0.3931 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 1.4527 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 1.8272 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 0.1637 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.9105 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -1.2959 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 -1.7258 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1925 0.9876 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 0.2926 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3663 0.0315 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 -0.8805 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3779 -1.7456 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1799 -2.6395 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4511 -3.4540 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5906 -2.8980 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9729 -0.7867 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0007 -2.2599 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1815 -2.2124 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1290 -0.7536 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1332 3.2109 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7472 3.5874 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0003 2.8750 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4233 2.4614 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9929 4.6895 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6448 5.0713 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3248 5.0921 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1020 0.0803 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7226 1.6827 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5663 0.1628 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4060 -2.1673 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8751 -2.0887 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3866 -2.8021 0.4906 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 2 0 5 6 1 0 6 7 1 0 6 8 2 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 41 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 8 49 1 0 49 4 1 0 47 39 2 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 5 57 1 0 7 58 1 0 7 59 1 0 7 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 22 81 1 1 23 82 1 0 23 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 44113 1 0 46114 1 0 46115 1 0 46116 1 0 48117 1 0 48118 1 0 48119 1 0 M END