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Showing structure for CHEM008125: Benzoylprop ethyl
31068 -OEChem-10091909233D 41 42 0 1 0 0 0 0 0999 V2000 2.8976 -3.0481 1.6994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -3.8679 -1.4271 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 0.3096 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 2.8049 1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -1.5330 -0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 0.4487 0.7314 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 0.1122 1.2452 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1771 -0.6230 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 -0.8556 2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 1.7896 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -0.4721 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 2.0087 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -1.2387 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -0.9251 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.2593 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -1.9457 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 2.2705 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 1.9492 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -2.6127 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 -0.1757 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 2.4792 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 2.1578 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 2.4229 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 0.8034 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 1.0286 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -0.9991 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -1.8508 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -0.4736 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 -0.9478 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 -0.3986 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -2.2055 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 2.3187 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 1.7460 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3466 -0.2720 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -1.1552 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 2.6857 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 2.1140 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 2.5852 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 0.4628 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5460 0.9243 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 1.7929 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31068 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 160 165 41 140 44 163 121 199 184 164 62 188 111 119 33 126 66 95 18 145 142 144 107 28 11 74 155 115 75 64 104 55 185 174 98 69 58 136 168 80 36 191 19 192 96 169 159 175 61 53 143 13 50 34 152 85 78 63 123 117 101 29 97 71 88 154 99 26 161 147 91 113 139 94 76 93 43 54 70 157 177 193 5 82 39 79 166 60 116 158 20 16 84 182 129 57 51 187 156 77 27 146 4 46 89 81 181 127 31 48 105 14 198 186 42 3 195 128 180 21 138 23 171 73 124 135 150 106 38 112 148 167 130 122 9 189 173 196 7 25 30 56 45 49 15 125 108 120 194 118 110 141 109 100 35 10 47 8 2 17 137 103 179 12 176 52 197 24 172 59 134 114 190 162 151 183 86 6 40 65 92 22 90 67 149 32 153 170 131 178 83 37 68 133 72 132 87 102 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 0.54 11 0.66 12 0.09 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.28 21 -0.15 22 -0.15 23 -0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.48 7 0.36 8 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 acceptor 6 12 17 18 21 22 23 rings 6 8 13 14 15 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000795C00000001 > <PUBCHEM_MMFF94_ENERGY> 92.8246 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17608675013230795374 11578080 2 17241632600713097111 12035759 4 18060425737147614637 12160290 23 8857666150553362130 12422481 6 17902470944810972304 12553582 1 18048894999910123075 12592029 89 18265336299020429675 12633257 1 16227707022199159081 12788726 201 17107359983089485674 13083527 12 18270104713219464138 13149001 5 17830169108625287853 13257819 101 17386831958661978365 133893 2 18264789708507787536 13464514 151 18333731347117811505 13681431 1 18337964372052577166 14181834 199 18411417276347477445 14508225 48 17980200781581170935 14840074 17 17680955730999521712 15163728 17 17241909737657100245 16752209 62 17690839381937589042 16945 1 18197806390928743346 1813 80 18196648488978498367 18915476 22 18338532922996923499 20028762 73 16907533013043875639 20197701 30 18197493146005123564 20600515 1 17620174456714927568 20645476 183 17683814580841807180 20691752 17 17386288667254145517 20905425 154 18198361592782560596 22393880 68 17844237635397325525 23114952 82 18335419050200604837 23419403 2 17903880458508954696 23559900 14 18113614569070572426 25147074 1 17916882209736087593 3060560 45 18057877133751269037 3380486 77 18193831549205481955 35225 105 17472718286878897306 404807 78 17326866961786418703 44802255 64 17682985519342243724 46194498 28 18263631906327383453 57527293 21 17766276475583235218 59755656 215 18333444339738121996 633830 44 17485399916270168377 70251023 43 18196947582190515067 7471813 234 18198905807798369759 81228 2 17617388285544183458 81539 233 18335984271685186797 8272917 22 18114172064410116337 > <PUBCHEM_SHAPE_MULTIPOLES> 475.06 7.48 4.37 1.89 12.96 1.04 0.24 -1.08 -2.84 -6.55 -0.86 -0.17 0.57 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 990.128 > <PUBCHEM_SHAPE_VOLUME> 270.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008125: Benzoylprop ethyl
