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Showing structure for CHEM064113: Acetamide, N,N-bis(phenylmethyl)-
82657 -OEChem-09222603453D 35 36 0 0 0 0 0 0 0999 V2000 1.0882 2.9988 0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 1.0790 -0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 0.1875 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 0.4532 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -0.4443 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -0.1517 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 2.4359 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -1.6533 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 -1.2633 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 0.1914 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 0.4105 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 3.2398 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -2.2386 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 -1.8240 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -0.3940 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 -0.1503 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -1.6090 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -1.2675 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -0.5948 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 0.7732 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -0.3206 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 1.1407 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -2.1565 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -1.7030 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 1.1357 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 1.2953 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 4.2818 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 2.8663 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 3.2243 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -3.1853 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -2.6935 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 0.0956 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 0.2863 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -2.0651 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 -1.7031 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 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 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82657 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 49 22 33 27 31 30 7 11 16 36 32 28 38 4 21 37 50 46 29 43 15 19 45 51 8 18 6 14 10 48 39 9 44 13 47 20 40 24 52 23 41 3 42 17 12 1 34 35 25 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 -0.15 11 -0.15 12 0.06 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.66 23 0.15 24 0.15 25 0.15 26 0.15 3 0.44 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.44 5 -0.14 6 -0.14 7 0.57 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 5 8 10 13 15 17 rings 6 6 9 11 14 16 18 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> 1 > <PUBCHEM_CONFORMER_ID> 000142E100000002 > <PUBCHEM_MMFF94_ENERGY> 51.9766 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 16050722758807696821 11543360 7 14345799352695112914 11578080 2 17701789212059614329 12251169 10 18131072658104904155 12363563 72 18186800279197303467 12553582 1 18409161095635865650 12707595 3 18040430027375242955 12714826 92 17895191056863948157 12841375 25 18408321090279354575 12892183 10 17489585675332213819 13149001 5 17387426828690835699 13533116 47 18126847325509650947 13544653 18 18334295353195324726 13583140 156 13829830397246890366 14787075 74 18187087308115171886 15527383 91 18408890659109889921 15848702 105 12540989537378271649 17357779 13 18265311985210619229 1813 80 18336558156614787902 19141452 34 18272089362321055411 200 152 14345797140887299034 20291156 8 18413109446112031259 20645477 70 18118947325567918207 20871998 22 18410573980882961588 21029758 27 18409172116421337239 21061003 4 18409444786936585157 212916 134 8213854805011348702 2255824 54 18048605012144473901 22950370 63 18341059549019637486 23402539 116 18041559140260540242 23557571 272 18189329091796058916 23559900 14 18265044928992774955 23566358 27 17974301116256960303 23622692 88 18340780260645367929 2748010 2 18125979617150103844 6992083 37 18200326428725080177 7097593 13 18201442518915945499 7364860 26 18196089069503687177 81228 2 18117828898377032789 83771 10 18413108346632103882 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 7.96 2.97 1.16 0.07 2.68 -0.04 -6.34 1.32 0.66 -0.93 -0.56 0.19 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 759.303 > <PUBCHEM_SHAPE_VOLUME> 201.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM064113: Acetamide, N,N-bis(phenylmethyl)-
