PC-Compounds ::= { { id { id cid 3286 }, 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 }, element { s, s, s, s, p, p, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 11, 6, 11, 5, 6, 7, 8, 9, 10, 12, 13, 14, 15, 20, 21, 16, 22, 23, 17, 24, 25, 18, 26, 27, 19, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 14711, 10, -4 }, { -15127, 10, -4 }, { 48699, 10, -4 }, { -4912, 10, -3 }, { 30936, 10, -4 }, { -31189, 10, -4 }, { 26621, 10, -4 }, { 31038, 10, -4 }, { -26398, 10, -4 }, { -30942, 10, -4 }, { -265, 10, -4 }, { 2518, 10, -3 }, { 34347, 10, -4 }, { -24981, 10, -4 }, { -34477, 10, -4 }, { 21149, 10, -4 }, { 33648, 10, -4 }, { -20466, 10, -4 }, { -33363, 10, -4 }, { 626, 10, -4 }, { -1191, 10, -4 }, { 34633, 10, -4 }, { 17528, 10, -4 }, { 27303, 10, -4 }, { 44452, 10, -4 }, { -34555, 10, -4 }, { -1761, 10, -3 }, { -27758, 10, -4 }, { -4474, 10, -3 }, { 19944, 10, -4 }, { 11723, 10, -4 }, { 28678, 10, -4 }, { 36146, 10, -4 }, { 40564, 10, -4 }, { 23607, 10, -4 }, { -19283, 10, -4 }, { -10923, 10, -4 }, { -27713, 10, -4 }, { -36023, 10, -4 }, { -39952, 10, -4 }, { -2316, 10, -3 } }, y { { 1415, 10, -4 }, { -152, 10, -3 }, { 7388, 10, -4 }, { -7184, 10, -4 }, { 2962, 10, -4 }, { -3121, 10, -4 }, { 13844, 10, -4 }, { -10663, 10, -4 }, { -13638, 10, -4 }, { 10477, 10, -4 }, { -169, 10, -4 }, { 27575, 10, -4 }, { -23125, 10, -4 }, { -27425, 10, -4 }, { 22974, 10, -4 }, { 35155, 10, -4 }, { -33926, 10, -4 }, { -34735, 10, -4 }, { 33714, 10, -4 }, { -9052, 10, -4 }, { 8577, 10, -4 }, { 31565, 10, -4 }, { 28755, 10, -4 }, { -25346, 10, -4 }, { -22704, 10, -4 }, { -31502, 10, -4 }, { -28724, 10, -4 }, { 25239, 10, -4 }, { 22587, 10, -4 }, { 45815, 10, -4 }, { 31261, 10, -4 }, { 3394, 10, -3 }, { -43701, 10, -4 }, { -31742, 10, -4 }, { -34414, 10, -4 }, { -45429, 10, -4 }, { -3072, 10, -3 }, { -33394, 10, -4 }, { 43513, 10, -4 }, { 31481, 10, -4 }, { 34178, 10, -4 } }, z { { -18353, 10, -4 }, { -1855, 10, -3 }, { -11666, 10, -4 }, { -1154, 10, -3 }, { -4641, 10, -4 }, { -4699, 10, -4 }, { 678, 10, -3 }, { 4386, 10, -4 }, { 6868, 10, -4 }, { 4385, 10, -4 }, { -8374, 10, -4 }, { 3574, 10, -4 }, { -1509, 10, -4 }, { 3878, 10, -4 }, { -1304, 10, -4 }, { 16042, 10, -4 }, { 9074, 10, -4 }, { 16343, 10, -4 }, { 9307, 10, -4 }, { -2069, 10, -4 }, { -1881, 10, -4 }, { -199, 10, -4 }, { -4153, 10, -4 }, { -9578, 10, -4 }, { -5667, 10, -4 }, { 518, 10, -4 }, { -4097, 10, -4 }, { -9633, 10, -4 }, { -5055, 10, -4 }, { 13921, 10, -4 }, { 20033, 10, -4 }, { 239, 10, -2 }, { 4855, 10, -4 }, { 17277, 10, -4 }, { 13419, 10, -4 }, { 14391, 10, -4 }, { 19911, 10, -4 }, { 24441, 10, -4 }, { 5246, 10, -4 }, { 17762, 10, -4 }, { 13258, 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 "00000CD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -15571, 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 { 0, 10, 0 } }, { 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 18339643442076889284", "11552529 35 18336549437958290847", "12596599 1 17385728006064105707", "12633257 1 18122344575367381166", "13533116 47 18409161108953323423", "13583140 156 18341615978880238455", "14081887 123 18191866940668738947", "14178342 30 18187645872606355742", "19078846 21 18271804563050356892", "23557571 272 17972035018196219699", "23559900 14 18190176969663787973" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39063, 10, -2 }, { 991, 10, -2 }, { 478, 10, -2 }, { 171, 10, -2 }, { 9, 10, -2 }, { 4, 10, -2 }, { 25, 10, -2 }, { 4, 10, -2 }, { 107, 10, -2 }, { -17, 10, -2 }, { -384, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { 7, 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 { 639267, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2724, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 78, 24, 38, 46, 42, 4, 28, 27, 5, 21, 15, 59, 29, 35, 18, 13, 30, 19, 9, 65, 43, 36, 37, 69, 47, 3, 77, 34, 63, 22, 32, 50, 6, 48, 17, 73, 7, 55, 25, 2, 61, 39, 12, 74, 70, 80, 26, 44, 60, 16, 57, 66, 31, 72, 75, 54, 40, 23, 53, 51, 68, 71, 62, 64, 49, 67, 58, 33, 41, 14, 56, 52, 10, 76, 8, 79, 20, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.48", "10 -0.55", "11 0.46", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "2 -0.48", "3 -0.68", "4 -0.68", "5 1.47", "6 1.47", "7 -0.55", "8 -0.55", "9 -0.55" } }, { 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 { 12, 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 { "0" } } }, count { heavy-atom 19, 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 } } }