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Showing structure for CHEM043897: Propipocaine
70864 -OEChem-10101915213D 45 46 0 0 0 0 0 0 0999 V2000 -0.8540 -2.6560 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 -0.0475 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 0.1602 0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 -0.3794 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 0.9289 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3589 0.7410 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 2.0920 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4021 1.6057 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 -0.9188 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -0.3637 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -1.4677 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -1.0893 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 0.2446 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -2.0896 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -0.3924 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 0.5980 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -1.7363 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 1.2114 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7059 1.1272 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2085 2.4318 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 -0.9253 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 -1.0892 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 0.2863 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 1.3949 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3495 0.3113 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 1.3671 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 2.8141 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0327 2.6212 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 1.0219 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 2.4604 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 -1.6213 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -1.4953 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 0.3113 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 0.1618 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 1.0472 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -3.1410 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 1.6533 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -2.5120 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 1.9857 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 1.4727 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 0.8611 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 0.3129 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 3.2528 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2662 2.3442 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 2.6940 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 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 9 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 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 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70864 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 183 123 136 101 161 172 146 169 77 56 32 220 189 67 2 88 69 112 18 117 202 171 143 214 137 47 6 75 42 125 107 28 53 201 87 70 221 25 98 113 110 140 55 83 156 188 51 186 45 194 80 7 86 167 74 16 218 20 224 89 180 37 115 162 90 11 178 34 36 105 119 21 46 213 49 231 142 68 187 192 91 13 158 184 181 71 121 141 152 124 193 3 176 227 116 62 127 155 31 4 128 138 215 9 144 114 5 15 30 204 173 63 72 29 106 95 26 126 99 14 229 122 66 23 135 209 148 65 145 216 48 206 35 100 197 150 153 198 200 43 103 211 24 159 102 182 129 52 50 190 108 151 40 130 82 174 160 104 85 59 19 33 44 93 60 12 17 179 199 212 58 163 164 223 147 185 22 41 131 73 134 96 203 78 210 139 97 230 84 76 222 157 94 195 196 39 191 27 54 165 132 175 120 225 207 228 64 217 57 226 111 133 149 154 118 109 208 170 92 81 168 219 166 79 205 38 61 177 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 10 0.06 11 0.42 12 0.09 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.28 2 -0.36 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 4 0.27 5 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 cation 6 12 13 14 15 16 17 rings 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000114D000000001 > <PUBCHEM_MMFF94_ENERGY> 38.6705 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18114184154748355376 10411042 1 17617379476978806854 117890 112 18411418440906028920 12236239 1 17774725273264885567 12403259 118 17895765117713407558 13073987 5 17967533428872097683 13402501 40 18334858303381238029 13540713 4 18268730418844951118 13673619 4 11530475632556588726 13740256 8 9799691506335669470 14251764 18 17821728351163449810 14556957 393 15410347653475151544 14598715 104 18337378392437672273 15048467 5 18342458157932682568 16079462 125 18272366503707426128 1768 4 18272660086007222601 17870717 6 13110957609844286805 18222031 100 12607407685228676730 20281389 69 18334858320634505376 20554085 129 17846484951513457130 20621476 66 18336547213782214812 21033648 29 18259989253894610689 21033650 10 14333142849100505115 21150785 3 16773793714472139349 220451 1 14117804587716441647 22288116 15 16916496073240508541 23402655 69 18201436956690879615 2838139 119 18411974797641851308 2916195 48 18408322189785766027 293599 30 18410577292545547870 29717793 49 17203053971989603206 300161 21 18411981360193552343 34934 24 18413105082963575486 3545911 37 18409455765057785319 4340502 62 17022904540802412186 5104073 3 17968382226168452227 543368 44 18202566168566049185 59682541 35 18260841410546753721 59682541 52 17060072419589420956 > <PUBCHEM_SHAPE_MULTIPOLES> 394.87 18.89 2.4 0.85 3.56 0.21 -0.03 -16.37 -3.02 1.35 -0.06 -0.31 -0.22 1.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 804.517 > <PUBCHEM_SHAPE_VOLUME> 229.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043897: Propipocaine
