PC-Compounds ::= { { id { id cid 46312080 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14 }, aid2 { 11, 5, 13, 15, 5, 6, 7, 8, 9, 16, 10, 17, 12, 18, 11, 19, 11, 20, 14, 21, 14, 15, 22 }, order { single, single, double, triple, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -49341, 10, -4 }, { 13293, 10, -4 }, { 41895, 10, -4 }, { -913, 10, -3 }, { 4962, 10, -4 }, { -1735, 10, -3 }, { -14497, 10, -4 }, { 9222, 10, -4 }, { -30932, 10, -4 }, { -28079, 10, -4 }, { -36297, 10, -4 }, { 22915, 10, -4 }, { 26533, 10, -4 }, { 31803, 10, -4 }, { 35002, 10, -4 }, { -13357, 10, -4 }, { -8256, 10, -4 }, { 2259, 10, -4 }, { -37333, 10, -4 }, { -32263, 10, -4 }, { 26654, 10, -4 }, { 42506, 10, -4 } }, y { { 6985, 10, -4 }, { 4952, 10, -4 }, { 2277, 10, -3 }, { -2308, 10, -4 }, { -555, 10, -3 }, { -8217, 10, -4 }, { 6741, 10, -4 }, { -18571, 10, -4 }, { -5077, 10, -4 }, { 9882, 10, -4 }, { 3973, 10, -4 }, { -20963, 10, -4 }, { 224, 10, -3 }, { -10414, 10, -4 }, { 13558, 10, -4 }, { -15253, 10, -4 }, { 11424, 10, -4 }, { -26775, 10, -4 }, { -9666, 10, -4 }, { 16921, 10, -4 }, { -31029, 10, -4 }, { -12193, 10, -4 } }, z { { -873, 10, -4 }, { -87, 10, -3 }, { -3898, 10, -4 }, { 423, 10, -4 }, { 87, 10, -3 }, { -9174, 10, -4 }, { 9582, 10, -4 }, { 2951, 10, -4 }, { -9613, 10, -4 }, { 9144, 10, -4 }, { -454, 10, -4 }, { 3267, 10, -4 }, { -501, 10, -4 }, { 1518, 10, -4 }, { -2373, 10, -4 }, { -16443, 10, -4 }, { 17158, 10, -4 }, { 4364, 10, -4 }, { -17091, 10, -4 }, { 16278, 10, -4 }, { 4885, 10, -4 }, { 1753, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C2AA9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 373809, 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 { 20297, 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 { "10465860 71 16487258802219324336", "10980938 120 18411981338845121608", "11471102 20 18335139752666830750", "12236239 1 18202560644488948579", "12346645 44 18411982494149067660", "13760787 19 18272086123773335191", "13760787 5 18271803489513884213", "14144814 61 18201435827130168475", "14415576 193 18410293584111762996", "14897335 6 18410855499194434578", "15342168 16 18042131006101987796", "15442244 35 18053102826556001794", "15669948 3 17704063023627579351", "15775835 57 18342178881604830524", "16945 1 18262235508958705986", "1813 80 17981331084568307798", "18186145 218 18408039593917731710", "19026448 4 17749675099896581859", "19422 9 18201435857131804935", "20279233 1 16805326574000901899", "204376 136 18187931758751849644", "20559304 39 18059288751977887626", "20645476 183 18201154451180312191", "20645477 70 18338796719413581055", "21499 59 18336265751310247140", "21524375 3 18338513157720587090", "21639500 275 18336253617932846396", "2255824 54 18337953381542925354", "22854114 111 18408604742888880288", "22926399 37 18412545439908079721", "23048698 100 18411982429719257587", "23402655 69 18343019969334888949", "23559900 14 18059285457727805130", "25 1 18336264634755952108", "449060 50 18261115183934809037", "474 4 18334859463043253376", "5104073 3 18335421270524624043", "57096353 35 18130496535159524511", "633830 44 18412550898579190406", "7364860 26 18342459197515449118", "77492 1 18202278070132504931", "84936 182 18272366507960442552", "9981440 41 17838040860983177944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29146, 10, -2 }, { 785, 10, -2 }, { 187, 10, -2 }, { 88, 10, -2 }, { 233, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -343, 10, -2 }, { -79, 10, -2 }, { -233, 10, -2 }, { 4, 10, -2 }, { 45, 10, -2 }, { -1, 10, -2 }, { -96, 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 { 636482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1584, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.19", "10 -0.15", "11 0.19", "12 -0.15", "13 0.38", "14 -0.15", "15 0.48", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "3 -0.56", "5 0.31", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 1, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 5 8 12 13 14 rings", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 15, 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 1 } } }