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Showing structure for CHEM042800: Acetamide, 2-chloro-N-[2-(phenylmethyl)phenyl]-
2386059 -OEChem-10101914443D 32 33 0 0 0 0 0 0 0999 V2000 -1.6430 -3.7919 0.5384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -1.0930 0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -0.6080 -0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 0.6991 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 1.4092 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.0420 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 0.7349 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 2.7408 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 1.4120 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -1.2797 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 0.7494 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 3.4179 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 2.7536 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -1.8942 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 0.1350 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -1.1868 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -1.4165 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.8239 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 1.4358 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -0.0059 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 3.2700 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 0.9749 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -1.8666 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 1.7795 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 4.4624 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -1.0540 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 3.2823 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 -2.9254 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 0.6855 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 -1.6656 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -2.8558 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -3.2463 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2386059 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 60 15 61 41 66 39 47 17 62 58 59 55 48 30 6 72 43 35 54 38 29 40 67 56 4 44 69 7 28 42 36 45 53 14 31 33 51 8 11 46 12 32 9 65 20 13 63 49 64 19 10 26 71 34 16 37 52 25 2 27 57 3 5 50 68 21 24 70 23 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 0.35 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 4 0.29 5 -0.14 6 -0.14 7 0.12 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 donor 6 5 7 8 9 12 13 rings 6 6 10 11 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0024688B00000001 > <PUBCHEM_MMFF94_ENERGY> 53.0687 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17988062423311660712 11265709 11 18340485681248585927 11370993 70 17907852907957174840 114674 6 16892863406162531691 11578080 2 17968922201767814428 12251169 10 18193838137669112540 12382932 28 18341334370907318796 12506688 2 18191585469797156471 12553582 1 18268159814815982151 12633257 1 18059577919193657112 12788726 201 18340219547889703777 13004483 165 18340187653299384159 13032168 30 18188205502776923850 13140716 1 18051701232745940643 13764800 53 17202761484537579200 14022347 108 17980238367324988967 14081887 123 18341597253133979962 14178342 30 18265321812533577098 14787075 74 17832989721555380004 15375462 189 18191314981494514487 16945 1 18194690254521733532 20361792 2 16299247700196538972 20442098 301 18264209123745520826 20510252 161 18271807856936591625 21421861 104 18120955037921222137 21452121 199 18052526961583037449 21452121 71 18192155012620270820 21650355 55 18412257324595411921 21731228 192 17909271273635671329 23184049 29 18339929336701684285 23388829 49 18336832008251589860 23419403 2 17904163221764910156 23557571 272 18272939319137182332 23598294 1 18339088094289532144 23728640 28 18265895761449824715 257057 1 18267296711114998453 2748010 2 16820530341537864517 33824 294 16754661413533300759 392239 28 18123745615870895368 43471831 8 17761500188333937297 58807428 26 17980494355928965281 5902787 121 18123192561004951015 6992083 37 18043538204971041932 7097593 13 18047185255381473826 7364860 26 17691686010196434767 7471813 234 17698146693319207695 81228 2 18200327549642848957 9709674 26 18128251182192146166 > <PUBCHEM_SHAPE_MULTIPOLES> 361.45 6.08 4.35 1 4.73 0.86 0.09 2.75 -1.53 -4.08 -0.83 0.11 -0.09 -0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 758.715 > <PUBCHEM_SHAPE_VOLUME> 203.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042800: Acetamide, 2-chloro-N-[2-(phenylmethyl)phenyl]-
