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Showing structure for CHEM045774: Deacetyl Ketoconazole
10480684 -OEChem-10101916403D 59 63 0 1 0 0 0 0 0999 V2000 -2.1005 2.0068 -1.2241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1432 3.8274 -0.7548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -0.1036 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 -1.3982 1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 0.8346 1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -2.6395 -0.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 0.6146 -0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4538 0.5006 -1.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -4.6588 -0.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -0.6120 0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5617 -0.2936 1.6655 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3308 -1.5526 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 -1.5244 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 0.5268 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -0.3994 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 -0.5934 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 1.8533 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.7174 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 1.6418 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 1.7367 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 0.3376 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.6706 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 0.7807 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 -2.6513 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -3.8657 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 2.7573 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3862 1.3583 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -0.2821 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 1.6783 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -0.2270 1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 1.7332 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 2.5682 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -3.9077 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 0.5723 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -2.4605 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -1.6392 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -0.9884 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -1.9650 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -1.2152 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -0.6184 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -0.5419 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -1.5018 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 2.6562 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 2.1770 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1185 -0.9373 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1176 -1.5605 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 2.5434 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3743 1.4932 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7922 -0.5984 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 0.3852 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -1.7978 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -4.1234 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -1.0632 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 2.4277 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 3.7017 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4171 1.1961 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -0.9692 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 2.5177 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 -4.3089 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 32 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 50 1 0 0 0 0 9 25 2 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 49 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 33 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 32 2 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10480684 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 199 162 174 74 219 143 264 109 261 20 203 39 274 138 201 37 84 130 250 128 164 180 85 169 95 215 262 48 50 178 126 44 265 122 182 23 82 148 73 61 94 134 168 125 89 242 46 29 152 253 59 69 7 197 120 106 87 121 98 166 255 19 127 45 137 133 53 268 207 5 2 140 195 27 78 218 117 241 238 119 86 163 151 251 30 90 171 113 132 77 42 101 79 55 110 172 136 52 149 26 227 118 200 237 57 277 33 93 214 239 75 179 145 96 139 107 244 92 234 212 230 64 245 246 103 116 9 263 83 108 80 51 135 213 269 176 76 17 25 257 99 181 193 38 81 129 192 111 233 70 34 56 14 63 67 161 221 10 40 8 183 220 141 211 208 159 155 91 190 100 173 142 3 43 177 147 28 156 223 4 170 35 222 229 271 16 157 175 259 104 41 231 32 60 194 266 150 216 62 202 6 254 144 226 185 71 115 12 240 15 36 114 66 232 204 209 54 260 235 31 249 21 123 187 205 270 196 217 275 188 258 124 165 225 11 184 224 247 47 68 131 72 49 189 24 236 191 228 105 198 273 13 248 252 272 186 276 102 206 158 154 112 256 153 243 18 146 267 210 58 65 167 97 160 88 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.18 10 0.7 11 0.28 12 0.28 13 0.26 14 -0.14 15 0.28 16 0.37 17 0.37 18 0.27 19 0.27 2 -0.18 20 0.18 21 -0.15 22 0.1 23 0.08 24 -0.3 25 0.04 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 0.18 33 0.08 4 -0.56 49 0.15 5 -0.36 50 0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.05 7 -0.84 8 -0.9 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 1 8 donor 3 6 9 25 cation 5 3 4 10 11 12 rings 5 6 9 24 25 33 rings 6 14 20 21 26 27 32 rings 6 22 23 28 29 30 31 rings 6 7 8 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 009FEC2C00000001 > <PUBCHEM_MMFF94_ENERGY> 100.1335 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.945 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11530488831033404304 10165383 225 18273500062026163409 10369192 42 18335137554081704933 10391435 84 17846215597245282314 107951 10 18114181917603631803 11135926 11 17632592539145809566 11200772 48 18411702097314773410 11578080 2 18200035015979873995 11607047 74 9576286137495401247 12082328 90 17894633699501434154 12166972 35 11959719495445106723 12522641 33 18338794517171193565 12895836 83 18410849971466153225 12895837 130 18188495790873921772 13690498 29 18195808689759792650 13757389 114 18411132559424748269 13761468 95 18042959874571422724 14117953 113 18126560120814712246 14747281 78 18120384155120759963 14856354 85 16733273425132650154 15064981 113 18128524973430582012 15183329 4 18410294671171428040 15188451 53 11815890154733880176 15230672 131 18411134706787778238 15276724 80 17676763172307660380 15297060 5 18271246015539219185 15439362 3 18195528083025345557 1577012 14 17822004277259263801 16992727 255 18409451410509573500 18603816 31 17131825474285855638 20505436 4 18040711442159102075 21756936 100 17894346704974842065 21781055 127 18057036904703590433 22393880 68 18340761663310239514 23559900 14 17560514135901376616 23576562 1 18263924517268673036 24771750 20 18198619926802957143 249057 3 18411701002119659968 3298306 158 18201428152398364691 3411729 13 18119802509871297737 3729539 64 17916586419158872231 4015057 19 15984532429372219947 4058900 60 18269559338815810107 4098825 35 18187646873539457786 4173938 306 17845920863372122370 44062 13 18271241741687569210 44249763 50 18268133418416674440 44802255 64 18411705404250038071 484985 159 16486700298011202911 508706 21 18343015644250458126 513202 73 18120946258945389339 5265222 85 18412261769970835828 531348 171 18408604786197528938 58260988 521 18269292295483414139 58260988 587 18124316005102876505 > <PUBCHEM_SHAPE_MULTIPOLES> 645.33 20.51 4.43 1.59 33.47 4.2 -0.63 -18.45 7.23 -7.08 2.18 0.07 0.51 0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1382.156 > <PUBCHEM_SHAPE_VOLUME> 358.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045774: Deacetyl Ketoconazole
