PC-Compounds ::= { { id { id cid 1242540 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 2, 3, 7, 10, 14, 24, 13, 36, 19, 25, 8, 26, 9, 12, 11, 15, 14, 16, 13, 18, 17, 27, 17, 20, 21, 28, 19, 29, 30, 22, 31, 23, 23, 32, 22, 33, 34, 35, 37, 38, 39, 40, 41, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -15694, 10, -4 }, { -25105, 10, -4 }, { -15719, 10, -4 }, { -19722, 10, -4 }, { 40848, 10, -4 }, { -21342, 10, -4 }, { 16, 10, -3 }, { 10659, 10, -4 }, { 16923, 10, -4 }, { -1841, 10, -3 }, { 27226, 10, -4 }, { 14498, 10, -4 }, { 30963, 10, -4 }, { -2009, 10, -3 }, { 13186, 10, -4 }, { -18794, 10, -4 }, { 24631, 10, -4 }, { 3349, 10, -3 }, { -20926, 10, -4 }, { -22223, 10, -4 }, { 19519, 10, -4 }, { 29651, 10, -4 }, { -2264, 10, -3 }, { -21575, 10, -4 }, { -19514, 10, -4 }, { 919, 10, -4 }, { 9887, 10, -4 }, { 5598, 10, -4 }, { -17373, 10, -4 }, { 27596, 10, -4 }, { 41559, 10, -4 }, { -23634, 10, -4 }, { 16589, 10, -4 }, { 34608, 10, -4 }, { -24302, 10, -4 }, { 41475, 10, -4 }, { -31549, 10, -4 }, { -20923, 10, -4 }, { -13596, 10, -4 }, { -9558, 10, -4 }, { -27519, 10, -4 }, { -2015, 10, -3 } }, y { { -543, 10, -4 }, { -10363, 10, -4 }, { 12912, 10, -4 }, { -23228, 10, -4 }, { 20061, 10, -4 }, { 26686, 10, -4 }, { -7173, 10, -4 }, { -653, 10, -4 }, { -6734, 10, -4 }, { 649, 10, -4 }, { 192, 10, -4 }, { 12072, 10, -4 }, { 12992, 10, -4 }, { -10817, 10, -4 }, { -19535, 10, -4 }, { 13239, 10, -4 }, { 18881, 10, -4 }, { -5889, 10, -4 }, { 1439, 10, -3 }, { -9666, 10, -4 }, { -25425, 10, -4 }, { -18614, 10, -4 }, { 2937, 10, -4 }, { -34345, 10, -4 }, { 37973, 10, -4 }, { -17367, 10, -4 }, { 16779, 10, -4 }, { -25408, 10, -4 }, { 21888, 10, -4 }, { 2877, 10, -3 }, { -1124, 10, -4 }, { -18089, 10, -4 }, { -35363, 10, -4 }, { -23232, 10, -4 }, { 3784, 10, -4 }, { 17492, 10, -4 }, { -343, 10, -2 }, { -43392, 10, -4 }, { -35016, 10, -4 }, { 37998, 10, -4 }, { 38742, 10, -4 }, { 4691, 10, -3 } }, z { { 21413, 10, -4 }, { 2647, 10, -3 }, { 26827, 10, -4 }, { 2001, 10, -4 }, { -4783, 10, -4 }, { -21347, 10, -4 }, { 22109, 10, -4 }, { 14844, 10, -4 }, { 3845, 10, -4 }, { 3965, 10, -4 }, { -2951, 10, -4 }, { 19085, 10, -4 }, { 1454, 10, -4 }, { -3607, 10, -4 }, { -561, 10, -4 }, { -1791, 10, -4 }, { 12403, 10, -4 }, { -13951, 10, -4 }, { -15528, 10, -4 }, { -17343, 10, -4 }, { -11509, 10, -4 }, { -18191, 10, -4 }, { -23305, 10, -4 }, { -6738, 10, -4 }, { -12811, 10, -4 }, { 23085, 10, -4 }, { 27721, 10, -4 }, { 449, 10, -3 }, { 4559, 10, -4 }, { 15798, 10, -4 }, { -19444, 10, -4 }, { -24025, 10, -4 }, { -14769, 10, -4 }, { -26681, 10, -4 }, { -3401, 10, -3 }, { -14112, 10, -4 }, { -11267, 10, -4 }, { -603, 10, -4 }, { -14211, 10, -4 }, { -8243, 10, -4 }, { -5373, 10, -4 }, { -19105, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0012F5AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885267, 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 { 4572, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11221954 11 18114173129879010716", "11640471 11 16371824319135046911", "12156800 1 12189630920129938734", "128993 33 17388540406320824629", "13911987 19 16696921505214218320", "15274700 242 17187888258201500678", "15664445 248 18046614883550641231", "17349148 13 17775287205732901730", "17492 54 17179392799181099614", "18981168 100 16951132759362510936", "20465049 17 17619907262642178325", "20600515 1 16591150642505306393", "20645476 183 17344937146749160731", "21731516 1 15338826603641265148", "229495 10 17900855684704216291", "23419403 2 16317009000672829401", "23557571 272 18116142440897637223", "238 59 17629166511935900174", "3052486 1 7803594005195387605", "35225 105 16806177548977758277", "469060 322 17976260454214287370", "513532 50 16112547172219726844", "57527585 21 18187938333846199213", "6287921 2 17837511986630414676" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48401, 10, -2 }, { 552, 10, -2 }, { 348, 10, -2 }, { 272, 10, -2 }, { 323, 10, -2 }, { 22, 10, -2 }, { -87, 10, -2 }, { -8, 10, -1 }, { 229, 10, -2 }, { -94, 10, -2 }, { 144, 10, -2 }, { -18, 10, -1 }, { -86, 10, -2 }, { 171, 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 { 1046034, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2668, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 59, 10, 71, 69, 72, 4, 63, 24, 66, 77, 44, 73, 12, 3, 80, 64, 38, 47, 41, 11, 76, 48, 30, 55, 75, 43, 67, 28, 61, 42, 40, 50, 15, 5, 65, 34, 6, 14, 9, 13, 21, 2, 79, 46, 74, 56, 39, 70, 49, 25, 33, 68, 45, 60, 62, 31, 54, 51, 22, 8, 7, 29, 36, 27, 26, 35, 37, 32, 52, 58, 18, 57, 53, 19, 23, 20, 16, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.45", "10 -0.01", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.42", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.36", "5 -0.53", "6 -0.36", "7 -0.76", "8 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 { 5, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 10 14 16 19 20 23 rings", "6 8 9 11 12 13 17 rings", "6 9 11 15 18 21 22 rings" } } }, count { heavy-atom 25, 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 3 } } }