PC-Compounds ::= { { id { id cid 9907727 }, 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, 42, 43, 44, 45, 46 }, element { o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 26, 27, 27, 27 }, aid2 { 9, 13, 13, 35, 19, 25, 18, 20, 27, 25, 26, 11, 12, 18, 14, 17, 25, 45, 46, 12, 13, 28, 14, 29, 15, 30, 31, 16, 19, 32, 17, 20, 21, 22, 33, 34, 23, 24, 36, 37, 38, 39, 24, 40, 26, 41, 42, 43, 44 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 15, above 13, top 16, bottom 19, below 32, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -10785, 10, -4 }, { -21694, 10, -4 }, { 901, 10, -3 }, { -46908, 10, -4 }, { 22959, 10, -4 }, { 17833, 10, -4 }, { 45905, 10, -4 }, { -33938, 10, -4 }, { -4682, 10, -4 }, { 17307, 10, -4 }, { -22131, 10, -4 }, { -22695, 10, -4 }, { -13954, 10, -4 }, { -14802, 10, -4 }, { -472, 10, -4 }, { 9273, 10, -4 }, { 6841, 10, -4 }, { -4575, 10, -3 }, { 6093, 10, -4 }, { 20457, 10, -4 }, { 15647, 10, -4 }, { -57638, 10, -4 }, { 29179, 10, -4 }, { 26782, 10, -4 }, { 14967, 10, -4 }, { 35895, 10, -4 }, { 17301, 10, -4 }, { -23146, 10, -4 }, { -23921, 10, -4 }, { -10324, 10, -4 }, { -21431, 10, -4 }, { -2669, 10, -4 }, { -609, 10, -4 }, { 15361, 10, -4 }, { -30959, 10, -4 }, { 13816, 10, -4 }, { -65003, 10, -4 }, { -6204, 10, -3 }, { -54838, 10, -4 }, { 37799, 10, -4 }, { 33483, 10, -4 }, { 23167, 10, -4 }, { 6865, 10, -4 }, { 17724, 10, -4 }, { 21664, 10, -4 }, { 14752, 10, -4 } }, y { { -9356, 10, -4 }, { -19656, 10, -4 }, { -25624, 10, -4 }, { 20327, 10, -4 }, { 1024, 10, -4 }, { -45872, 10, -4 }, { 34569, 10, -4 }, { 6411, 10, -4 }, { 2807, 10, -4 }, { -39738, 10, -4 }, { 4188, 10, -4 }, { 15008, 10, -4 }, { -831, 10, -3 }, { 13183, 10, -4 }, { -855, 10, -3 }, { 1619, 10, -4 }, { 6999, 10, -4 }, { 11041, 10, -4 }, { -22456, 10, -4 }, { 5843, 10, -4 }, { 16548, 10, -4 }, { 3111, 10, -4 }, { 15306, 10, -4 }, { 20643, 10, -4 }, { -37788, 10, -4 }, { 30531, 10, -4 }, { 8192, 10, -4 }, { 6589, 10, -4 }, { 25301, 10, -4 }, { 22685, 10, -4 }, { 1004, 10, -3 }, { -6123, 10, -4 }, { -30004, 10, -4 }, { -22543, 10, -4 }, { -17971, 10, -4 }, { 20714, 10, -4 }, { 9939, 10, -4 }, { -2114, 10, -4 }, { -4267, 10, -4 }, { 18461, 10, -4 }, { 34414, 10, -4 }, { 1723, 10, -3 }, { 10911, 10, -4 }, { 1807, 10, -4 }, { -48235, 10, -4 }, { -32736, 10, -4 } }, z { { -1185, 10, -3 }, { 6244, 10, -4 }, { -3674, 10, -4 }, { 10707, 10, -4 }, { 24093, 10, -4 }, { 2819, 10, -4 }, { -5986, 10, -4 }, { -2818, 10, -4 }, { -15569, 10, -4 }, { -19335, 10, -4 }, { 5042, 10, -4 }, { -517, 10, -3 }, { 2223, 10, -4 }, { -17825, 10, -4 }, { 10053, 10, -4 }, { 4282, 10, -4 }, { -8528, 10, -4 }, { 2749, 10, -4 }, { 9766, 10, -4 }, { 11587, 10, -4 }, { -1377, 10, -3 }, { -1959, 10, -4 }, { 6223, 10, -4 }, { -6427, 10, -4 }, { -5948, 10, -4 }, { -1197, 10, -3 }, { 35042, 10, -4 }, { 15539, 10, -4 }, { -2123, 10, -4 }, { -20945, 10, -4 }, { -25979, 10, -4 }, { 20518, 10, -4 }, { 14041, 10, -4 }, { 1562, 10, -3 }, { 3827, 10, -4 }, { -23652, 10, -4 }, { -6281, 10, -4 }, { 6577, 10, -4 }, { -9534, 10, -4 }, { 12056, 10, -4 }, { -22012, 10, -4 }, { 36957, 10, -4 }, { 33168, 10, -4 }, { 43907, 10, -4 }, { -22757, 10, -4 }, { -26217, 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 "00972E0F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035514, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 51396, 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 { "11582403 64 15551023577679483634", "12160290 23 17688841526107208246", "12173636 292 18195806503552522980", "12788726 201 17690831685282640550", "13004483 165 17043175437898974190", "13140716 1 18187365458259603530", "133893 2 18126586538593417707", "14955137 171 17823964655310430448", "16945 1 17606369164709776680", "1813 80 17624420779243345287", "18785283 64 18335983069379414426", "20600515 1 16740279260333451820", "21756936 100 18194680599710026396", "22182313 1 17826778249483083005", "23352939 185 17908720431596152942", "23419403 2 17479710755371054696", "23559900 14 18192429676332711779", "23566358 27 18412260602151454831", "59444896 2 11894189814058853424", "59554788 248 17970882588160533716", "6442390 28 18197498630646751091", "6786 2 18339655549964554806", "7364860 26 18338239254212160711", "84936 31 18129082447063174471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49962, 10, -2 }, { 731, 10, -2 }, { 442, 10, -2 }, { 207, 10, -2 }, { 891, 10, -2 }, { 572, 10, -2 }, { 148, 10, -2 }, { -712, 10, -2 }, { 35, 10, -2 }, { -512, 10, -2 }, { -197, 10, -2 }, { -159, 10, -2 }, { -17, 10, -2 }, { -34, 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 { 1087221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2695, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 72, 76, 21, 38, 75, 105, 80, 53, 15, 25, 36, 61, 48, 66, 82, 32, 97, 77, 23, 68, 10, 59, 87, 46, 20, 84, 30, 26, 108, 90, 79, 28, 93, 83, 44, 78, 96, 104, 42, 14, 35, 33, 60, 73, 99, 65, 8, 101, 51, 86, 13, 106, 16, 92, 47, 69, 22, 39, 74, 107, 63, 43, 41, 12, 81, 29, 17, 70, 64, 9, 85, 24, 49, 45, 103, 91, 3, 11, 4, 56, 89, 100, 31, 94, 18, 71, 67, 58, 102, 50, 27, 19, 7, 88, 55, 6, 40, 62, 5, 34, 2, 52, 98, 57, 95, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.26", "10 -0.8", "11 -0.05", "12 -0.05", "13 0.65", "14 0.46", "15 0.14", "16 -0.14", "17 0.1", "18 0.57", "19 0.28", "2 -0.68", "20 0.08", "21 -0.15", "22 0.06", "23 -0.15", "24 0.09", "25 0.78", "26 0.42", "27 0.28", "28 0.1", "29 0.1", "3 -0.43", "35 0.4", "36 0.15", "4 -0.57", "40 0.15", "41 0.06", "45 0.37", "46 0.37", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.36", "9 -0.49" } }, { 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 { 68, 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 10 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 1 9 13 15 16 17 rings", "6 16 17 20 21 23 24 rings", "7 1 8 9 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 2 } } }