PC-Compounds ::= { { id { id cid 49795586 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 29, 22, 30, 25, 31, 27, 32, 28, 9, 10, 12, 10, 17, 13, 28, 39, 15, 17, 13, 12, 14, 16, 33, 14, 34, 19, 20, 18, 21, 35, 24, 22, 36, 23, 37, 26, 38, 25, 25, 40, 27, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -13166, 10, -4 }, { 38854, 10, -4 }, { 56561, 10, -4 }, { -45233, 10, -4 }, { -43384, 10, -4 }, { 5051, 10, -4 }, { 8514, 10, -4 }, { -20933, 10, -4 }, { 18642, 10, -4 }, { -71, 10, -3 }, { -15734, 10, -4 }, { -2248, 10, -4 }, { -14956, 10, -4 }, { -22109, 10, -4 }, { 28414, 10, -4 }, { -23385, 10, -4 }, { 20497, 10, -4 }, { -2181, 10, -3 }, { 28969, 10, -4 }, { 373, 10, -2 }, { -32299, 10, -4 }, { 3841, 10, -3 }, { 46738, 10, -4 }, { -29149, 10, -4 }, { 47295, 10, -4 }, { -3964, 10, -3 }, { -38063, 10, -4 }, { -34585, 10, -4 }, { -18359, 10, -4 }, { 29425, 10, -4 }, { 65264, 10, -4 }, { -54172, 10, -4 }, { 324, 10, -3 }, { -32854, 10, -4 }, { 2985, 10, -3 }, { 21933, 10, -4 }, { 36989, 10, -4 }, { -3363, 10, -3 }, { -14942, 10, -4 }, { 53307, 10, -4 }, { -27928, 10, -4 }, { -46377, 10, -4 }, { -37005, 10, -4 }, { -22454, 10, -4 }, { -10168, 10, -4 }, { -26078, 10, -4 }, { 19122, 10, -4 }, { 31002, 10, -4 }, { 31181, 10, -4 }, { 59741, 10, -4 }, { 71965, 10, -4 }, { 7158, 10, -3 }, { -59039, 10, -4 }, { -62091, 10, -4 }, { -48801, 10, -4 } }, y { { 15196, 10, -4 }, { 21336, 10, -4 }, { 22104, 10, -4 }, { 42165, 10, -4 }, { -35789, 10, -4 }, { -17065, 10, -4 }, { -3911, 10, -3 }, { -42483, 10, -4 }, { -1889, 10, -3 }, { -29692, 10, -4 }, { -5641, 10, -4 }, { -5218, 10, -4 }, { -30253, 10, -4 }, { -18834, 10, -4 }, { -8297, 10, -4 }, { 6959, 10, -4 }, { -32486, 10, -4 }, { 16844, 10, -4 }, { 1546, 10, -4 }, { -7909, 10, -4 }, { 8907, 10, -4 }, { 11777, 10, -4 }, { 2324, 10, -4 }, { 28678, 10, -4 }, { 12166, 10, -4 }, { 20738, 10, -4 }, { 30625, 10, -4 }, { -44306, 10, -4 }, { 9136, 10, -4 }, { 20212, 10, -4 }, { 21768, 10, -4 }, { 4349, 10, -3 }, { 4082, 10, -4 }, { -18007, 10, -4 }, { -37906, 10, -4 }, { 72, 10, -3 }, { -15486, 10, -4 }, { 1336, 10, -4 }, { -50692, 10, -4 }, { 1991, 10, -4 }, { 36395, 10, -4 }, { 216, 10, -2 }, { -55042, 10, -4 }, { -783, 10, -4 }, { 805, 10, -3 }, { 15488, 10, -4 }, { 21138, 10, -4 }, { 11086, 10, -4 }, { 28648, 10, -4 }, { 22939, 10, -4 }, { 30387, 10, -4 }, { 12819, 10, -4 }, { 53254, 10, -4 }, { 35929, 10, -4 }, { 43498, 10, -4 } }, z { { 17825, 10, -4 }, { 15997, 10, -4 }, { -5417, 10, -4 }, { -4789, 10, -4 }, { 873, 10, -4 }, { -1524, 10, -4 }, { -284, 10, -4 }, { 692, 10, -4 }, { -1786, 10, -4 }, { -608, 10, -4 }, { -1654, 10, -4 }, { -2051, 10, -4 }, { -203, 10, -4 }, { -703, 10, -4 }, { -2689, 10, -4 }, { -2307, 10, -4 }, { -1007, 10, -4 }, { 7409, 10, -4 }, { 7177, 10, -4 }, { -13435, 10, -4 }, { -12857, 10, -4 }, { 63, 10, -2 }, { -14314, 10, -4 }, { 6573, 10, -4 }, { -4445, 10, -4 }, { -13691, 10, -4 }, { -3976, 10, -4 }, { 1159, 10, -4 }, { 2964, 10, -3 }, { 26639, 10, -4 }, { -16713, 10, -4 }, { -15832, 10, -4 }, { -2972, 10, -4 }, { -389, 10, -4 }, { -919, 10, -4 }, { 15401, 10, -4 }, { -21231, 10, -4 }, { -2055, 10, -3 }, { 1031, 10, -4 }, { -22937, 10, -4 }, { 14133, 10, -4 }, { -22148, 10, -4 }, { 1871, 10, -4 }, { 27499, 10, -4 }, { 36801, 10, -4 }, { 34099, 10, -4 }, { 23031, 10, -4 }, { 32488, 10, -4 }, { 33397, 10, -4 }, { -26099, 10, -4 }, { -15875, 10, -4 }, { -16677, 10, -4 }, { -14897, 10, -4 }, { -15528, 10, -4 }, { -25378, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D20200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1352419, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55942, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "102385 1 18409166571651421263", "10670039 82 18193282008397739484", "10673678 19 18120939400246309133", "10937287 8 18337110055659697567", "11059845 2 18120061010919853576", "11582403 64 17460867389887913619", "12107183 9 18188757346483286802", "12788726 201 18044368559519935506", "13402501 40 17770222970738854770", "1361 2 18263922147021972365", "13878862 14 17684910433073448117", "13965767 371 17895468125504932708", "14468879 13 18115314367029521993", "14725015 67 17980744245668617762", "14848178 96 18266456512295971084", "15198563 99 18266461099848194335", "15439362 3 18193555567491325620", "15961568 22 17186995939884646264", "16067689 391 16842791261088304948", "16087824 20 18337393846985426679", "18608769 82 18269561709241877858", "18681886 176 17479434761147913627", "19302320 297 15750086425853223713", "19319366 153 17910093734967890215", "19427546 62 18047751495448629559", "21033648 29 18410571747595686376", "21033650 10 18044400416193949910", "21049683 118 18044073693367407081", "221357 26 17630061570868700974", "23559900 14 17912065167289605683", "24771293 8 17481140528641588323", "283562 15 18263930006300544131", "376196 1 17753612339414146117", "3886686 26 18048846681865887714", "469060 322 18190474946094909979", "474 4 17978508629339058975", "508706 21 18270112551872506216", "5252454 2 18340220613015252144", "6034566 193 18335715922213675981", "6371009 1 18051119299095431120", "6523845 18 17906214756122877742", "6677587 24 15944507827300629719", "7808743 9 18335142020610250804", "9849439 229 18336816503214280156", "9981440 41 18340186549281832235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61426, 10, -2 }, { 1162, 10, -2 }, { 636, 10, -2 }, { 178, 10, -2 }, { 825, 10, -2 }, { 412, 10, -2 }, { -124, 10, -2 }, { -1345, 10, -2 }, { 525, 10, -2 }, { -834, 10, -2 }, { 76, 10, -2 }, { 53, 10, -2 }, { -185, 10, -2 }, { 157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1351383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3328, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 19, 13, 5, 27, 22, 16, 26, 7, 11, 15, 20, 17, 8, 12, 9, 14, 24, 10, 6, 28, 21, 4, 25, 3, 23, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.14", "11 -0.03", "12 -0.18", "13 0.15", "14 -0.15", "15 0.05", "16 0.03", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 0.57", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.06", "5 -0.57", "6 0.33", "7 -0.57", "8 -0.54", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "3 6 7 10 cation", "5 6 7 9 10 17 rings", "6 15 19 20 22 23 25 rings", "6 16 18 21 24 26 27 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }