PC-Compounds ::= { { id { id cid 32065530 }, 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 }, element { o, o, n, n, n, c, c, c, c, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 20, 25, 12, 6, 12, 30, 8, 10, 31, 8, 11, 7, 8, 27, 9, 28, 29, 13, 14, 11, 15, 17, 16, 21, 32, 22, 33, 18, 34, 20, 23, 19, 35, 19, 36, 37, 26, 24, 38, 24, 39, 25, 40, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 8, bottom 7, below 27, parity counterclockwise, 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 }, conformers { { x { { 54386, 10, -4 }, { 27484, 10, -4 }, { 11551, 10, -4 }, { -2238, 10, -3 }, { -16203, 10, -4 }, { 31, 10, -3 }, { 874, 10, -4 }, { -12575, 10, -4 }, { -2537, 10, -4 }, { -33045, 10, -4 }, { -28944, 10, -4 }, { 24233, 10, -4 }, { -15769, 10, -4 }, { 754, 10, -3 }, { -45547, 10, -4 }, { 34483, 10, -4 }, { -37707, 10, -4 }, { -54141, 10, -4 }, { -50311, 10, -4 }, { 47761, 10, -4 }, { -18925, 10, -4 }, { 4387, 10, -4 }, { 32846, 10, -4 }, { -8845, 10, -4 }, { 4524, 10, -3 }, { 55835, 10, -4 }, { 2321, 10, -4 }, { 10754, 10, -4 }, { -6213, 10, -4 }, { 972, 10, -3 }, { -21898, 10, -4 }, { -23723, 10, -4 }, { 17899, 10, -4 }, { -48497, 10, -4 }, { -34825, 10, -4 }, { -63989, 10, -4 }, { -57211, 10, -4 }, { -29228, 10, -4 }, { 12235, 10, -4 }, { 23881, 10, -4 }, { -113, 10, -2 }, { 49006, 10, -4 }, { 556, 10, -2 }, { 66302, 10, -4 }, { 52034, 10, -4 } }, y { { 11743, 10, -4 }, { 938, 10, -3 }, { 4215, 10, -4 }, { 12889, 10, -4 }, { 4621, 10, -4 }, { 2995, 10, -4 }, { -1136, 10, -3 }, { 6674, 10, -4 }, { -22063, 10, -4 }, { 14986, 10, -4 }, { 9739, 10, -4 }, { 7337, 10, -4 }, { -26176, 10, -4 }, { -27835, 10, -4 }, { 20843, 10, -4 }, { 8467, 10, -4 }, { 1028, 10, -3 }, { 21299, 10, -4 }, { 16118, 10, -4 }, { 1149, 10, -3 }, { -36063, 10, -4 }, { -37721, 10, -4 }, { 6751, 10, -4 }, { -41835, 10, -4 }, { 8849, 10, -4 }, { 14377, 10, -4 }, { 9958, 10, -4 }, { -13405, 10, -4 }, { -12023, 10, -4 }, { 2461, 10, -4 }, { 15472, 10, -4 }, { -218, 10, -2 }, { -24765, 10, -4 }, { 24857, 10, -4 }, { 6279, 10, -4 }, { 25772, 10, -4 }, { 16617, 10, -4 }, { -39268, 10, -4 }, { -4222, 10, -3 }, { 4298, 10, -4 }, { -49534, 10, -4 }, { 8662, 10, -4 }, { 5927, 10, -4 }, { 16265, 10, -4 }, { 23237, 10, -4 } }, z { { -12691, 10, -4 }, { 19589, 10, -4 }, { 3581, 10, -4 }, { 13928, 10, -4 }, { -5756, 10, -4 }, { 12866, 10, -4 }, { 18892, 10, -4 }, { 6707, 10, -4 }, { 8799, 10, -4 }, { 5568, 10, -4 }, { -6657, 10, -4 }, { 7922, 10, -4 }, { 7202, 10, -4 }, { 1076, 10, -4 }, { 759, 10, -3 }, { -2772, 10, -4 }, { -17628, 10, -4 }, { -3437, 10, -4 }, { -15831, 10, -4 }, { -827, 10, -4 }, { -212, 10, -3 }, { -8246, 10, -4 }, { -16725, 10, -4 }, { -9843, 10, -4 }, { -22313, 10, -4 }, { 11125, 10, -4 }, { 21122, 10, -4 }, { 23219, 10, -4 }, { 27258, 10, -4 }, { -6245, 10, -4 }, { 23696, 10, -4 }, { 13176, 10, -4 }, { 2241, 10, -4 }, { 17218, 10, -4 }, { -27296, 10, -4 }, { -233, 10, -3 }, { -24216, 10, -4 }, { -3359, 10, -4 }, { -14254, 10, -4 }, { -22236, 10, -4 }, { -171, 10, -2 }, { -32435, 10, -4 }, { 18077, 10, -4 }, { 8525, 10, -4 }, { 16303, 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 "01E947FA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 438026, 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 { 45779, 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 { "10369192 42 18115607996927262637", "105312 117 18408608071298721748", "107951 10 18272937120019241751", "11621639 307 16808438355618011364", "12160290 23 18191858136038634115", "12788726 201 17902796597726213558", "12895837 130 17680168531892160924", "13149001 5 18199744915485584528", "13257819 37 18336272318368419231", "133893 2 17901679162988532184", "13681431 1 17545031611469206211", "14251757 17 16845568750995655895", "14713325 29 18189906485714629203", "15439362 3 18193555571517195886", "15775530 1 17340950566705985441", "16752209 62 18192704760023890698", "17980427 23 13767938905589863955", "21285901 2 17698167596656148142", "21304303 94 18059852801648912383", "21344244 181 17775287192305266079", "2255824 54 17981314596098830195", "22620623 9 18198623435142098655", "22907989 373 18121789584057015943", "23559900 14 17765980715803000467", "26353 1 17329429956905437495", "27425 322 18273209824573156413", "3027735 51 18199475531026727174", "3552219 110 14422674088011093922", "3729539 64 18050871930670497702", "38695281 34 18336543824678374685", "4015057 19 16988849418953441608", "4409770 3 18197209454752039255", "46194498 28 17901377897657369101", "59755656 520 18410853256862777596", "6669772 16 18115027398958633170" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 109, 10, -1 }, { 427, 10, -2 }, { 186, 10, -2 }, { 471, 10, -2 }, { 719, 10, -2 }, { 29, 10, -2 }, { -1309, 10, -2 }, { 371, 10, -2 }, { -269, 10, -2 }, { 84, 10, -2 }, { 85, 10, -2 }, { -48, 10, -2 }, { 13, 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 { 1121259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2745, 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 { 2, 49, 43, 3, 45, 10, 61, 62, 17, 52, 31, 19, 27, 63, 40, 42, 29, 5, 41, 60, 38, 53, 54, 32, 7, 59, 25, 51, 46, 30, 44, 16, 12, 23, 57, 55, 21, 34, 28, 22, 9, 35, 50, 18, 4, 13, 11, 1, 24, 33, 26, 56, 37, 48, 47, 39, 36, 20, 6, 58, 15, 8, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.28", "10 -0.15", "11 0.23", "12 0.72", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.04", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 0.18", "3 -0.73", "30 0.37", "31 0.27", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.48", "7 0.14", "8 0.01", "9 -0.14" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 8 cation", "5 1 16 20 23 25 rings", "5 4 5 8 10 11 rings", "6 10 11 15 17 18 19 rings", "6 9 13 14 21 22 24 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }