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Showing structure for CDB006296 (Dodemorph)
61899 -OEChem-10091909213D 55 56 0 1 0 0 0 0 0999 V2000 -4.5477 -0.0286 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -0.2963 -0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -0.5380 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -1.7556 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.7606 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -1.4677 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 0.8805 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -1.2193 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7087 1.1278 0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5930 -2.1422 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.2196 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -2.3557 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 2.4977 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -1.9855 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 2.4502 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 -0.4856 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 1.8738 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 0.3672 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -1.1922 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 2.2891 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.7954 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -2.6605 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -1.5861 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.5848 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 0.5643 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -2.3649 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -1.6928 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 0.7424 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 1.8023 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 -2.0399 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 1.3732 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -1.4199 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 -3.0809 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 0.4216 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 1.4217 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -3.4149 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -1.8010 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 2.8110 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 3.2917 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 -2.5361 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -2.3263 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 3.4934 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.9715 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.1310 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -0.3548 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 2.3984 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 2.1195 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 0.1137 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 0.1287 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.1653 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -0.4403 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 -0.9464 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 3.2152 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 2.0749 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4166 2.4505 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 24 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 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 19 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 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 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61899 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 18 220 49 183 143 208 191 105 154 206 188 167 62 195 178 176 204 101 112 180 216 147 10 118 140 144 223 19 138 164 210 218 79 170 212 125 211 23 88 156 173 196 111 60 72 25 66 221 58 98 151 219 198 31 150 59 107 83 136 71 186 205 120 77 29 92 78 130 160 192 207 165 97 100 145 47 102 215 123 7 95 94 103 174 214 169 116 124 148 32 22 146 224 149 84 139 202 184 197 128 73 53 41 126 43 158 201 155 131 117 222 56 8 199 187 121 104 152 153 190 127 80 168 33 81 85 64 3 109 76 70 11 24 54 2 113 203 5 213 26 69 110 12 82 67 37 1 193 159 89 181 20 194 90 86 171 57 21 14 38 34 52 61 157 177 115 185 16 129 99 74 141 179 30 55 166 172 135 44 162 96 163 63 189 200 39 91 182 108 106 134 65 133 119 4 35 75 68 48 27 175 87 9 114 217 6 40 132 161 51 209 93 45 122 46 42 36 142 15 13 137 50 28 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.56 2 -0.81 3 0.27 6 0.27 7 0.27 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 cation 6 1 2 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000F1CB00000012 > <PUBCHEM_MMFF94_ENERGY> 42.5708 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18125151887037465360 1100329 8 17187003090556645320 11045977 3 18261676969546404950 11578080 2 17024570219013362606 11595378 159 15936968518348377645 12422481 6 18195781086727038448 12507560 40 18408887334873644461 12592029 89 18339082704385105258 12596602 18 17060059323331983554 13140716 1 18337681806665629497 13583140 156 17845363526144631425 13675066 3 18408042922311436812 14251751 93 18338789130311461217 14251757 17 18336543807166163632 14790565 3 18121502629383452660 14866123 147 17334502605740469202 15196674 1 18411979161481299334 15219456 202 18409729564790580183 15256400 18 18411135818429693532 15536298 74 18343018900199132222 1601671 61 18411135810382720556 17349148 13 16917349229596552813 17834074 16 18409165523715103012 1813 80 16950281810419508260 18785283 64 18190466145891555804 20645477 70 18201717345140812060 21065198 57 18408603630429326439 21065199 12 18335985349911999073 21279426 13 18267866086234162204 21524375 3 17842843497091132453 23227448 37 18343015639981799518 23557571 272 17313376812404146831 23559900 14 18195807367026026958 3323516 105 18408041814605623754 350125 39 18410298008466083031 49207404 50 18334579091883518562 5104073 3 18335704901569648835 543358 83 18340769239321325808 6443956 14 18411420575441822444 81228 2 17336757707956801987 9709674 26 18335139829765362595 9995097 60 18410857642414880745 > <PUBCHEM_SHAPE_MULTIPOLES> 400.74 10.29 3.08 1.06 2.26 0.5 -0.33 1.31 -1.42 -1.84 -0.01 0.59 -0.15 1.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.241 > <PUBCHEM_SHAPE_VOLUME> 241.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006296 (Dodemorph)
