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Showing structure for CHEM018842: Fomocaine
71693 -OEChem-10091913423D 48 50 0 0 0 0 0 0 0999 V2000 7.2448 2.2055 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 0.2996 -0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 0.2114 -0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -1.0241 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 -0.0481 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 1.2127 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -0.7591 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5399 1.2567 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 2.4878 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -2.0468 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -1.7946 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -1.8794 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -1.4825 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -1.3321 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -1.6468 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -1.2502 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -1.0835 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 0.7034 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 -0.2298 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2476 2.0423 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.1814 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5804 2.4534 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5951 1.5229 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 -1.4667 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 -1.7591 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1351 -0.4921 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 -0.7501 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 0.8262 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 1.5137 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -0.3186 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -0.0548 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6192 1.0746 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2903 1.6856 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 2.9589 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 3.2132 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -2.5011 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 -2.7889 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -2.1216 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -1.4139 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -1.7112 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -1.0030 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -1.4006 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 -1.6926 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 -1.2871 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 2.7700 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0683 -0.5423 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8283 3.4980 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6328 1.8430 -0.0541 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 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71693 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 85 216 193 206 129 143 238 170 219 57 125 108 116 135 88 205 82 78 92 260 60 127 246 90 141 128 150 2 139 119 192 109 56 228 105 156 66 47 153 244 102 62 43 229 32 215 158 187 161 76 26 54 243 132 227 195 3 152 123 5 110 33 115 42 200 7 10 251 65 242 71 28 254 96 209 235 111 165 223 23 176 99 113 231 203 94 112 91 145 41 118 210 136 159 149 233 212 6 208 48 93 230 188 160 199 81 180 140 225 89 64 17 213 106 130 151 39 218 50 162 86 190 14 31 239 245 256 70 168 75 72 103 84 35 87 207 122 226 232 248 4 29 117 63 249 97 250 157 144 107 175 95 194 197 120 146 142 126 173 138 171 44 224 163 21 68 186 131 133 83 198 73 259 16 40 234 164 169 137 58 34 154 147 9 52 196 236 38 189 241 183 185 19 13 77 167 45 30 172 114 148 222 191 67 124 59 221 177 182 53 181 202 11 240 74 247 104 36 184 55 179 201 253 79 27 8 37 101 258 217 49 155 61 214 20 24 121 255 12 174 69 261 237 257 211 80 98 18 22 46 134 220 51 15 178 25 100 204 166 252 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.56 10 0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.42 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.81 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.27 6 0.27 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 cation 6 1 3 5 6 8 9 rings 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0001180D00000001 > <PUBCHEM_MMFF94_ENERGY> 59.5815 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186522103230093467 10673678 19 18272373066016755174 11409948 41 16414652450097433414 11991303 11 17131825495470906031 12760667 363 8214142950183084619 12895836 83 18273210915473354183 12895837 130 18338800133838306326 13668630 136 11095881558032795711 13673619 4 10664102246441404762 13690498 29 17273684563376096479 13911987 19 17489871523224064807 14211702 104 10809615983379651016 14251757 52 18408318887177546312 14394314 77 18341057298874493545 14556957 393 16415213285666577840 14565420 104 18040150691377083954 14617042 71 18341619149664076393 14739800 52 18187355481145572851 14767858 380 16559034869841251731 14931854 50 17775012288828854656 15183329 4 17418096515815117904 15188451 53 9439407930240562450 15419008 145 18042955490206014848 15475509 35 11025803110979537846 15778101 99 18409449215032569142 15961568 22 18335984173524035581 16989713 51 17488171790075449263 16994733 274 18335415777039737081 1768 4 18341059570895349209 17686467 74 18260830437031795419 18335252 114 18202280282462467308 19427546 20 18058724844558580695 19784866 240 10231755608535193051 20058555 10 18338515240511460365 20105231 36 14117794744289612381 20157964 124 18272655615215461094 2026 5 9799693688707505381 20281389 69 18261110746790636462 20526848 3 18409731755060409812 21033648 29 18266168604328201904 21298829 104 18409731772341045100 21304304 249 9367339345281435377 21307412 95 13182737082541889389 21344244 181 11599716290066785924 21424621 283 18259704488662111467 21585482 111 18261672550152178173 21637258 2 9295283924275341271 21641784 216 16701743740043571689 22224240 67 16660365878879738819 25122255 55 9655573045537055509 270888 7 18410571803782902930 2838139 119 18412820287407095300 2916195 48 18261111842614023467 3014063 24 9151174255432524520 3472631 163 18272653467567990742 34797466 226 18059580148703696031 3627633 1 17691966381061810414 4073 2 18113624499025054506 445580 167 18342166783557547471 465052 167 7925624518700794786 5104073 3 17603580837909205642 5385378 56 17603861183710320394 543368 44 18409728440237181269 5718773 13 9150879582295944769 5758199 1 17894633638907902099 59682541 35 18113910364501846105 59682541 52 16271930407182527612 636775 72 18335701675749119580 9689198 14 18409452483317532363 > <PUBCHEM_SHAPE_MULTIPOLES> 456.61 24.37 2.76 0.94 3.63 1.03 0.08 22.5 -1.63 0.85 -0.01 0.22 -0.3 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 957.893 > <PUBCHEM_SHAPE_VOLUME> 257.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018842: Fomocaine
