PC-Compounds ::= { { id { id cid 20220770 }, 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 }, element { s, s, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 11, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 9, 13, 13, 12, 23, 10, 15, 24, 15, 9, 10, 11, 9, 10, 12, 16, 17, 13, 15, 18, 14, 19, 20, 21, 22 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 8, below 17, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 13, bottom 15, below 18, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 14, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { 4608, 10, -4 }, { 3166, 10, -3 }, { -37467, 10, -4 }, { -9616, 10, -4 }, { 2982, 10, -3 }, { 223, 10, -2 }, { 1508, 10, -4 }, { -17548, 10, -4 }, { -5225, 10, -4 }, { -8696, 10, -4 }, { 15541, 10, -4 }, { -29404, 10, -4 }, { 1786, 10, -3 }, { -38048, 10, -4 }, { 22706, 10, -4 }, { -20434, 10, -4 }, { -6148, 10, -4 }, { 17393, 10, -4 }, { -26069, 10, -4 }, { -42158, 10, -4 }, { -46564, 10, -4 }, { -3228, 10, -3 }, { -44852, 10, -4 }, { 34624, 10, -4 } }, y { { 21774, 10, -4 }, { 18342, 10, -4 }, { -9177, 10, -4 }, { -13599, 10, -4 }, { -20188, 10, -4 }, { -5737, 10, -4 }, { -382, 10, -3 }, { 4177, 10, -4 }, { 7254, 10, -4 }, { -6426, 10, -4 }, { -2998, 10, -4 }, { -1477, 10, -4 }, { 11928, 10, -4 }, { 9436, 10, -4 }, { -949, 10, -3 }, { 12079, 10, -4 }, { 5651, 10, -4 }, { -8068, 10, -4 }, { -8325, 10, -4 }, { 1602, 10, -3 }, { 507, 10, -3 }, { 15555, 10, -4 }, { -12855, 10, -4 }, { -24596, 10, -4 } }, z { { 1419, 10, -4 }, { -11888, 10, -4 }, { -3689, 10, -4 }, { -18774, 10, -4 }, { 3333, 10, -4 }, { 19278, 10, -4 }, { -397, 10, -4 }, { -2249, 10, -4 }, { 6421, 10, -4 }, { -9072, 10, -4 }, { -3693, 10, -4 }, { 5227, 10, -4 }, { -5019, 10, -4 }, { 11447, 10, -4 }, { 7655, 10, -4 }, { -9308, 10, -4 }, { 17201, 10, -4 }, { -13225, 10, -4 }, { 13118, 10, -4 }, { 3713, 10, -4 }, { 16767, 10, -4 }, { 18448, 10, -4 }, { 1458, 10, -4 }, { 10661, 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 "01348B6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 30979, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55096, 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 { "10130415 120 18336548222651006761", "10980938 120 18335986453608019196", "11031198 65 18041570255282552564", "11086676 242 18339364067450345880", "12326174 3 17821997736266158216", "12423570 1 12440183446764209000", "12644460 14 18337128820598771169", "13172582 1 18059850641089996477", "13380535 21 18042417987189620818", "13538477 17 18128530651340086215", "14993402 34 18059584628106613813", "15219456 202 16805311219408416124", "15775835 57 18340499957567241333", "16945 1 17973157336000337877", "18186145 218 17095527270900297193", "19422 9 18411422812745003363", "19786989 88 16951404502122872028", "19873495 37 18195264427350981692", "201361 129 18261966239983631924", "20279233 1 16008745853248965817", "20559304 39 18343016722323600521", "20645476 183 18271533107931479199", "20645477 70 18040709273443404755", "21501502 16 18409171004557823665", "22112679 90 18201145650533801036", "23463225 33 18341898446110263343", "23493267 7 18200053831144966191", "23557571 272 15051726521696540033", "23598291 2 18410576175848522877", "25 1 18043543900277154340", "2748010 2 17406838380087872149", "298252 57 17914357885372628444", "528862 383 18114462348538765720", "528886 8 17774457086558429388", "53812654 25 18131060558675499293", "7364860 26 18408045117583121860", "77492 1 18342457062431146485", "81228 2 17251143174730817208", "81539 233 17604716702134509740", "88987 49 17274814813435157236", "9981440 41 16831498559106265616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28793, 10, -2 }, { 567, 10, -2 }, { 195, 10, -2 }, { 136, 10, -2 }, { 338, 10, -2 }, { 31, 10, -2 }, { 2, 10, -2 }, { 24, 10, -2 }, { -58, 10, -2 }, { -165, 10, -2 }, { 3, 10, -2 }, { -14, 10, -2 }, { -34, 10, -2 }, { -139, 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 { 580917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1722, 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 "2012.02.08" }, value ivec { 1, 61, 56, 63, 11, 65, 45, 30, 26, 55, 38, 23, 51, 53, 20, 60, 42, 6, 43, 66, 52, 28, 57, 17, 64, 14, 16, 19, 39, 15, 59, 67, 7, 47, 33, 5, 18, 58, 8, 50, 36, 12, 41, 49, 37, 4, 27, 68, 29, 10, 62, 34, 48, 9, 32, 22, 3, 31, 35, 25, 24, 13, 21, 44, 2, 54, 40, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "10 0.58", "11 0.42", "12 0.28", "13 0.46", "15 0.66", "2 -0.38", "23 0.4", "24 0.5", "3 -0.68", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.59", "8 0.05", "9 0.44" } }, { 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 { 26, 10, -1 } }, { 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 { "10", "1 11 anion", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 15 anion", "4 7 8 9 10 rings", "7 1 7 8 9 10 11 13 rings" } } }, count { heavy-atom 15, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }