PC-Compounds ::= { { id { id cid 743467 }, 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 }, element { br, s, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 9, 13, 16, 11, 5, 11, 19, 7, 8, 7, 9, 12, 17, 10, 18, 10, 20, 13, 21, 22, 23, 14, 15, 24, 16, 25, 26 }, order { single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 55352, 10, -4 }, { -4162, 10, -3 }, { -13209, 10, -4 }, { -4583, 10, -4 }, { 9188, 10, -4 }, { 31779, 10, -4 }, { 18011, 10, -4 }, { 1413, 10, -3 }, { 36722, 10, -4 }, { 27897, 10, -4 }, { -15008, 10, -4 }, { 40852, 10, -4 }, { -28607, 10, -4 }, { -32041, 10, -4 }, { -46215, 10, -4 }, { -5265, 10, -3 }, { 14112, 10, -4 }, { 8022, 10, -4 }, { -7105, 10, -4 }, { 31577, 10, -4 }, { 47242, 10, -4 }, { 47074, 10, -4 }, { 35243, 10, -4 }, { -25337, 10, -4 }, { -5143, 10, -3 }, { -63302, 10, -4 } }, y { { 7127, 10, -4 }, { 1149, 10, -3 }, { 18512, 10, -4 }, { -3135, 10, -4 }, { -9, 10, -2 }, { -9466, 10, -4 }, { -11704, 10, -4 }, { 12142, 10, -4 }, { 3577, 10, -4 }, { 1438, 10, -3 }, { 6354, 10, -4 }, { -21345, 10, -4 }, { 699, 10, -4 }, { -12347, 10, -4 }, { -13783, 10, -4 }, { -1603, 10, -4 }, { -21858, 10, -4 }, { 2105, 10, -3 }, { -12969, 10, -4 }, { 24609, 10, -4 }, { -21297, 10, -4 }, { -21497, 10, -4 }, { -30758, 10, -4 }, { -20831, 10, -4 }, { -23266, 10, -4 }, { 232, 10, -4 } }, z { { 354, 10, -4 }, { -51, 10, -4 }, { -156, 10, -4 }, { -315, 10, -4 }, { -161, 10, -4 }, { -48, 10, -4 }, { -2, 10, -2 }, { 29, 10, -4 }, { 142, 10, -4 }, { 18, 10, -3 }, { -307, 10, -4 }, { -95, 10, -4 }, { -71, 10, -4 }, { 135, 10, -4 }, { 321, 10, -4 }, { 244, 10, -4 }, { -349, 10, -4 }, { 72, 10, -4 }, { -425, 10, -4 }, { 327, 10, -4 }, { -8987, 10, -4 }, { 8914, 10, -4 }, { -253, 10, -4 }, { 169, 10, -4 }, { 504, 10, -4 }, { 348, 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 "000B582B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 409602, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10616163 171 18269838764861382151", "11471102 20 18410572877419147444", "11806522 49 18408041810263053668", "12107183 9 17764031263715917553", "12236239 1 17846501439190811512", "13167823 11 18410572885951417011", "14251764 18 18202005426431260497", "14252887 29 17704081685455470716", "14341114 176 18411987939998800403", "15196674 1 18410855434368940007", "15242433 33 18411419518389068759", "15477762 27 18409168809834569860", "15536298 74 18412544309988432250", "17834072 33 18410856581494512260", "18186145 218 17676481748811988819", "18522853 276 18341894086792577344", "200 152 18273213097347927721", "20279233 1 17894638062381052850", "20281475 54 18412265021355992025", "20645477 70 18411700942011113102", "21267235 1 18410864277791167431", "221490 88 18335709398073340099", "22485316 2 18411980265145463031", "23402539 116 18261105292145221437", "23402655 69 18411980247680815828", "23557571 272 18341900662150377692", "23559900 14 18410006637162139848", "239999 70 18201445774912671366", "26918003 58 18259983803470368291", "2871803 45 18259981552696722803", "300161 21 18409442587897563669", "3004659 81 18261394399869900982", "33824 294 18407758127874054850", "3545911 37 18411138051828154352", "42 15 18410575071783458295", "4214541 1 18410575055126075361", "42630746 31 18413388744378969398", "4921388 177 16371018446469804267", "5104073 3 18411982425197450763", "5374978 207 18411976957772725608", "542803 24 17458067070604435324", "77779 3 18410575085000702021", "9709674 26 18335989739400620387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32821, 10, -2 }, { 1224, 10, -2 }, { 182, 10, -2 }, { 62, 10, -2 }, { 227, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { 129, 10, -2 }, { 16, 10, -2 }, { -68, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 676357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1925, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 7, 2, 6, 4, 5, 1, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.11", "10 -0.15", "11 0.71", "12 0.14", "13 -0.05", "14 -0.15", "15 -0.15", "16 -0.11", "17 0.15", "18 0.15", "19 0.37", "2 -0.08", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 -0.55", "5 0.12", "6 -0.14", "7 -0.15", "8 -0.15", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "5", "1 1 hydrophobe", "1 3 acceptor", "1 4 donor", "5 2 13 14 15 16 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 16, 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 } } }