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Showing structure for CHEM004841: BENZYL PHENYLACETATE
60999 -OEChem-09042105173D 31 32 0 0 0 0 0 0 0999 V2000 0.7447 -0.0273 -0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -0.1096 1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 -0.0227 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 0.0025 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 -0.0173 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -0.0575 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -0.0589 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -1.1932 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 1.2218 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -1.2058 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 1.2081 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -1.1697 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 1.2456 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -1.1684 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 1.2456 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 0.0497 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 0.0572 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -0.9010 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 0.8643 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -0.9705 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 0.8022 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -2.1500 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 2.1605 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -2.1660 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.1397 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 -2.1007 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 2.1950 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -2.0935 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 2.1999 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6925 0.0680 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 0.0865 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 60999 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 62 95 89 99 49 7 106 15 48 91 88 72 54 11 117 69 26 36 39 102 94 38 40 6 80 70 109 66 84 31 8 5 100 4 28 82 86 113 12 2 77 58 98 19 57 3 87 61 17 51 29 32 56 44 16 71 75 18 59 33 27 55 103 47 24 53 60 85 76 101 13 50 25 111 115 43 10 83 46 93 116 92 22 41 23 52 104 114 68 14 74 9 112 42 34 78 90 110 37 81 97 30 73 96 79 107 35 67 63 64 65 20 105 21 108 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.2 30 0.15 31 0.15 4 -0.14 5 -0.14 6 0.42 7 0.66 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 6 4 8 9 12 13 16 rings 6 5 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000EE4700000001 > <PUBCHEM_MMFF94_ENERGY> 38.1666 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18409448102524769572 10670039 82 14924223747636824438 10912923 1 18040427776638118377 11128504 68 17894631461206183830 11287383 113 18408604777217054554 12107183 9 17617939132200403161 12236239 1 18059859467189812936 12730499 353 17967821535326020186 12916748 109 17458063754905604308 13167823 11 18411978061516348214 13533116 47 16200155348931130446 14123238 8 15791449326890517085 1420 363 17603589633832817891 14251718 22 18407761456088203914 14251731 8 17632858624668785279 14251752 14 18201439134423576976 14341114 176 18411422821340284109 14528608 73 18259984894381544310 14848160 23 10087638199950364365 14933364 13 18410015433392545885 15183329 4 18272091560906441640 15250474 111 18339343232548922087 15788980 27 17418371398122595477 17834072 33 18410012143531687820 17834072 8 17203607082040956681 17834076 25 17385724699187103372 17844677 252 18413112761869267497 18186145 218 18113888360324247336 19489759 90 9655576310091891759 200 152 18060700585016200194 20645477 70 18411139091980795598 220451 1 18060142054536913527 221357 26 18409726257455389284 22224240 67 16008754594056358001 2297311 6 18342461443809614741 23402539 116 18260263045069366341 23402655 69 18411418423652254790 23536379 177 18411982442482814136 23559900 14 18060128877482148320 29717793 49 17275112708905504596 3004659 81 18342740685588136246 314173 85 14620797106506579162 32948 21 18060135414564933760 4073 2 18113904904986976746 4214541 1 18412543197929642661 42788 4 18409729560231868765 522135 26 18343300358365121738 542803 24 18260829297573069676 77779 3 18411134736144920487 9841814 1 16128362780124207066 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 15.25 1.32 0.92 1.25 0.04 0.15 0.28 -2.36 0.03 -0.11 0.15 -0.02 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 716.283 > <PUBCHEM_SHAPE_VOLUME> 188.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004841: BENZYL PHENYLACETATE
