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Showing structure for BMDB0002314 (11,12-DiHETrE)
5283146 -OEChem-09032120263D 58 57 0 1 0 0 0 0 0999 V2000 -0.0189 4.4734 0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 1.4088 -1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -2.2764 2.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -1.0977 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 3.2178 -0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8855 2.5920 -0.8811 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0344 2.3646 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 2.2238 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -0.1962 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 1.2039 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 -1.3188 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 2.8150 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 2.2984 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -2.6911 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 1.9922 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 0.8678 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -3.8060 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -0.4261 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 -1.7288 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -2.7538 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -1.6473 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -2.2322 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -3.2048 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -2.0786 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 3.4151 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 3.3004 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 2.4317 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 1.3061 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 3.0440 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 1.3589 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -0.2584 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.3557 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 1.2543 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 1.3776 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -1.1659 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -1.2726 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 3.6126 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 2.6777 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -2.8588 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 -2.7282 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 2.8427 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 4.3039 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 1.1054 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 0.8900 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 -3.6858 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -4.7778 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -3.8164 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -0.3684 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -0.5882 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -1.4847 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -0.8018 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -3.6370 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -2.3134 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 -2.0890 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -3.1088 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -3.7124 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -3.9283 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -1.5399 3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 42 1 0 0 0 0 2 6 1 0 0 0 0 2 43 1 0 0 0 0 3 24 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283146 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 87 119 101 39 77 124 117 10 22 51 24 8 5 129 153 107 35 130 3 72 134 73 142 36 125 131 14 123 82 29 48 141 159 150 47 26 42 98 63 16 81 54 126 143 154 151 28 157 49 156 4 58 144 152 84 145 75 114 44 146 50 92 74 133 116 37 120 70 105 148 45 64 61 59 53 89 136 138 56 9 102 46 118 135 60 108 140 78 62 104 149 100 41 71 99 127 11 110 32 121 27 7 103 34 83 43 113 132 112 19 93 40 137 86 55 96 79 139 68 111 6 155 13 128 57 69 85 15 31 17 76 94 33 90 12 147 23 38 18 91 66 52 158 21 115 30 2 67 122 65 95 109 80 25 97 106 88 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 10 0.14 12 -0.29 13 -0.29 15 -0.29 16 -0.29 18 0.28 19 0.14 2 -0.68 21 -0.29 22 -0.29 23 0.06 24 0.66 3 -0.65 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.4 43 0.4 44 0.15 5 0.28 54 0.15 55 0.15 58 0.5 6 0.28 7 0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 9 10 11 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509D4A00000001 > <PUBCHEM_MMFF94_ENERGY> 17.9232 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.805 > <PUBCHEM_SHAPE_FINGERPRINT> 12038231 1 18340211782367221823 12596599 1 17985560952574743616 13122387 1 17473829424745558949 13383661 66 17127928908114229678 17977149 70 17694516840342690862 19930381 70 17693374855888540199 21673915 165 18341897346767876028 21857420 4 14682392022762533743 463206 1 18410580582638455905 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 7.5 6.02 1.66 2.01 1.35 -0.97 -2.23 1.94 2.48 -0.03 -0.39 -1.24 -1.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 889.247 > <PUBCHEM_SHAPE_VOLUME> 288.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002314 (11,12-DiHETrE)
