PC-Compounds ::= { { id { id cid 5485188 }, 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 }, element { cl, s, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17 }, aid2 { 18, 15, 18, 11, 14, 10, 10, 11, 12, 13, 12, 14, 16, 10, 12, 17, 18, 19, 20, 15, 21, 22, 23, 24, 17, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 10, right 12, rtop 7, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { -54634, 10, -4 }, { -2625, 10, -3 }, { 9622, 10, -4 }, { 14012, 10, -4 }, { 13218, 10, -4 }, { 6781, 10, -4 }, { 28336, 10, -4 }, { 26301, 10, -4 }, { -37523, 10, -4 }, { 1739, 10, -3 }, { 902, 10, -4 }, { 20647, 10, -4 }, { -2681, 10, -4 }, { 222, 10, -2 }, { -17079, 10, -4 }, { 42797, 10, -4 }, { -24447, 10, -4 }, { -39592, 10, -4 }, { -8051, 10, -4 }, { -1557, 10, -4 }, { -2857, 10, -4 }, { -2353, 10, -4 }, { 20868, 10, -4 }, { 28542, 10, -4 }, { 45169, 10, -4 }, { 47427, 10, -4 }, { 47387, 10, -4 }, { -20963, 10, -4 } }, y { { -7239, 10, -4 }, { 79, 10, -3 }, { -25527, 10, -4 }, { 25994, 10, -4 }, { 26201, 10, -4 }, { -232, 10, -3 }, { -12067, 10, -4 }, { 1145, 10, -3 }, { -545, 10, -4 }, { 21506, 10, -4 }, { -15687, 10, -4 }, { -361, 10, -4 }, { 8777, 10, -4 }, { -25283, 10, -4 }, { 4674, 10, -4 }, { -11583, 10, -4 }, { 3466, 10, -4 }, { -2248, 10, -4 }, { -16699, 10, -4 }, { -18522, 10, -4 }, { 13589, 10, -4 }, { 15052, 10, -4 }, { -2843, 10, -3 }, { -32709, 10, -4 }, { -8113, 10, -4 }, { -2141, 10, -3 }, { -477, 10, -3 }, { 5326, 10, -4 } }, z { { -8627, 10, -4 }, { -12461, 10, -4 }, { 5397, 10, -4 }, { 10615, 10, -4 }, { -11158, 10, -4 }, { 259, 10, -4 }, { -748, 10, -4 }, { -814, 10, -4 }, { 10765, 10, -4 }, { -451, 10, -4 }, { -111, 10, -4 }, { -455, 10, -4 }, { -207, 10, -4 }, { -1298, 10, -4 }, { 1319, 10, -4 }, { -2611, 10, -4 }, { 12691, 10, -4 }, { -2104, 10, -4 }, { 6023, 10, -4 }, { -10414, 10, -4 }, { -9981, 10, -4 }, { 8634, 10, -4 }, { -11717, 10, -4 }, { 3654, 10, -4 }, { -1272, 10, -3 }, { -1234, 10, -4 }, { 4629, 10, -4 }, { 22761, 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 "0053B28400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84185, 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 { 3561, 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 { "10366900 7 17894351060161415403", "11471102 20 18409166623253052631", "11615757 297 18342739602839464263", "11680986 33 18265619951709031146", "11806522 49 18341892969911098230", "12236239 1 17846778503531514831", "13140716 1 18266174109706278530", "13533116 47 18342458179866513387", "13862211 1 18337952282258137826", "14251717 144 18410572890135471599", "15477762 27 18411980234806645326", "16945 1 18409730642753654810", "17134986 127 17827651553668409620", "18222031 100 18342172216047968462", "19422 9 17988928877292610095", "200 152 18343015571879065559", "20559304 39 18202283601907944497", "20645477 70 18334007324530900655", "20671657 1 18270405013185662500", "20671657 53 18338233739621994999", "21634736 98 18271518805485116367", "21639500 275 18411131476417788597", "22112679 90 17418095412536244681", "221490 88 18336270153589052131", "2255824 54 18411986896427366116", "2334 1 18049726522573322394", "23402539 116 18269553828425588014", "23419403 2 15223638299714499914", "23526113 38 17604709958787805371", "23558518 356 17685206571168291594", "23559900 14 18261388992452983609", "23598291 2 18130238077108004317", "2748010 2 18119539979103617226", "3060560 45 18409164432951828102", "3286 77 18408602556792783381", "33824 294 18336541711401386587", "350125 39 17976551824958905466", "474 4 18269550718389224361", "602551 16 15194991812969657007", "7364860 26 18342736346995674152", "7471813 234 17988350512506741993", "77492 1 17847065493230480721", "81228 2 17329422844507900632", "8272917 22 18410298012639854549", "9981440 41 17265512013304611728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33364, 10, -2 }, { 801, 10, -2 }, { 255, 10, -2 }, { 102, 10, -2 }, { 724, 10, -2 }, { 56, 10, -2 }, { -2, 10, -2 }, { -284, 10, -2 }, { 125, 10, -2 }, { -294, 10, -2 }, { -3, 10, -2 }, { 79, 10, -2 }, { 23, 10, -2 }, { -28, 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 { 677735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1972, 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 { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.12", "10 1.09", "11 0.65", "12 0.55", "13 0.55", "14 0.65", "15 -0.14", "16 0.37", "17 0.08", "18 0.5", "2 -0.08", "28 0.15", "3 -0.56", "4 -0.52", "5 -0.52", "6 -0.79", "7 -0.79", "8 -0.5", "9 -0.57" } }, { 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 { 4, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 acceptor", "4 6 7 8 12 cation", "5 2 9 15 17 18 rings", "6 3 6 7 11 12 14 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }