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Showing structure for CHEM020190: Apafant
65889 -OEChem-03262309453D 53 57 0 0 0 0 0 0 0999 V2000 2.5538 -1.5491 -2.5175 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 2.1277 0.5737 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3290 0.0074 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 0.5730 2.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 -0.0563 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 2.1530 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -0.5564 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 2.7472 -0.5323 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 3.6957 -1.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 -0.0914 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 -0.5247 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 0.6911 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 0.3019 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 0.7032 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 0.0507 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 1.3920 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.2860 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5373 0.5930 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 0.1738 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.3240 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -0.8717 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 1.8485 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.7552 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 3.3488 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -2.2746 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 4.1177 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 -2.6682 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 -3.2000 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -3.9960 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -4.5277 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -4.9257 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9301 -1.1500 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 0.3753 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 -0.3746 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -1.6032 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 1.6723 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -0.0157 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 1.0182 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -0.6958 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5930 0.4680 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3295 1.6683 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 1.2442 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 -0.2609 -3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -1.3148 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 0.7408 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 0.9525 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 4.9206 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 3.5061 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 4.6105 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 -2.9035 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -4.3224 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -5.2518 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -5.9594 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 21 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 24 2 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65889 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 214 103 201 158 101 146 137 155 216 130 218 68 208 107 209 123 34 211 83 178 95 82 51 120 109 195 19 55 217 40 169 213 24 190 136 75 15 226 59 22 79 224 157 174 138 204 212 45 6 77 117 67 64 143 159 179 71 69 199 129 18 132 32 131 191 108 126 7 171 186 223 188 38 74 115 170 227 113 206 65 28 127 168 156 163 91 54 84 27 57 165 97 88 189 160 31 176 124 152 62 56 194 46 162 150 5 166 41 149 61 8 153 90 187 200 145 78 202 58 110 37 184 182 42 80 87 141 86 121 175 140 23 222 100 122 144 44 210 207 47 172 60 173 48 185 116 26 147 221 177 192 73 52 139 154 39 197 205 198 135 193 50 92 215 104 96 148 43 66 128 30 203 99 53 72 94 63 112 2 29 21 105 119 11 225 10 183 220 102 125 180 114 134 93 4 118 76 219 111 196 13 181 12 161 20 9 49 14 25 36 33 3 164 98 81 16 35 17 106 85 89 142 151 70 167 133 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.18 10 0.3 11 0.3 12 0.18 13 0.06 14 -0.14 15 -0.09 16 -0.04 17 0.57 18 0.28 19 0.28 2 -0.08 20 -0.15 21 0.45 22 0.01 23 0.43 24 0.01 25 0.09 26 0.18 27 0.18 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 4 -0.57 44 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 0.38 7 -0.7 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 4 acceptor 1 7 acceptor 3 6 8 22 cation 3 6 9 24 cation 5 2 14 15 16 20 rings 5 6 8 9 22 24 rings 6 25 27 28 29 30 31 rings 6 3 5 10 11 18 19 rings 7 6 7 15 16 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001016100000001 > <PUBCHEM_MMFF94_ENERGY> 84.819 > <PUBCHEM_FEATURE_SELFOVERLAP> 53.33 > <PUBCHEM_SHAPE_FINGERPRINT> 10556698 54 17245234472716406765 10622 236 17985261877302524403 11069576 57 18201155460297393719 11135609 149 18048863118341257399 11135926 11 18339653320775989873 11421498 54 18060426806579173816 11719270 70 18411132567492378682 11991303 11 17974302211768838684 13150687 139 18129673014674342932 1361 2 18411139155877336208 14117953 113 18409446990813983700 14675020 138 18128801101246635432 15131766 46 15649888464680387476 15250474 111 18060129930472159571 15274700 147 15660867267791804989 15484559 13 18340210790678299452 16989378 47 17773898410113415990 17138139 8 17558816528159891863 17818456 19 17342114601896487681 18365409 1 17914324930136155974 19319366 153 18272362109402169710 20028762 73 18343304769286050222 20721686 124 18259978284522549322 21033648 29 16371281267892559544 21987483 16 9222642520841639237 25222932 49 16413758662280037435 255183 451 18055921983070960774 3004659 81 18060136493002644907 34797466 226 18186234044690951617 376196 1 17825105058805023033 38695281 34 18264775543911509808 4017518 198 18271818973414513582 4435113 14 17822558414340656341 46194498 28 18333724702856074525 504843 32 17902240236521292466 5223283 242 17899408693875501765 59025328 239 18267299824839570761 6025842 7 18410294722140952913 > <PUBCHEM_SHAPE_MULTIPOLES> 607.04 14.65 5.61 1.91 39.51 3.49 -0.58 -2.75 -4 -11.54 -1.96 1.21 0.39 -0.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 1303.774 > <PUBCHEM_SHAPE_VOLUME> 336.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020190: Apafant
