PC-Compounds ::= { { id { id cid 20056670 }, 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 }, element { o, o, o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 17, 37, 17, 18, 38, 18, 19, 39, 19, 11, 12, 29, 15, 35, 36, 10, 11, 20, 21, 13, 22, 23, 24, 25, 14, 17, 26, 15, 27, 28, 16, 30, 31, 18, 32, 19, 33, 34 }, order { single, single, double, single, single, double, single, single, 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 } }, stereo { tetrahedral { center 12, above 7, top 14, bottom 17, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 13, bottom 18, 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 }, conformers { { x { { -31835, 10, -4 }, { -23408, 10, -4 }, { 53761, 10, -4 }, { 53014, 10, -4 }, { -55112, 10, -4 }, { -39397, 10, -4 }, { -1121, 10, -3 }, { 51713, 10, -4 }, { 13306, 10, -4 }, { 25705, 10, -4 }, { 491, 10, -4 }, { -23494, 10, -4 }, { 38927, 10, -4 }, { -35394, 10, -4 }, { 5152, 10, -3 }, { -48419, 10, -4 }, { -26066, 10, -4 }, { 52878, 10, -4 }, { -46982, 10, -4 }, { 1347, 10, -3 }, { 13597, 10, -4 }, { 25335, 10, -4 }, { 25296, 10, -4 }, { 476, 10, -4 }, { 463, 10, -4 }, { -21977, 10, -4 }, { 38972, 10, -4 }, { 39296, 10, -4 }, { -10882, 10, -4 }, { -3252, 10, -3 }, { -37512, 10, -4 }, { 60396, 10, -4 }, { -52236, 10, -4 }, { -56, 10, -1 }, { 50965, 10, -4 }, { 60697, 10, -4 }, { -33512, 10, -4 }, { 54536, 10, -4 }, { -54118, 10, -4 } }, y { { 10841, 10, -4 }, { 27154, 10, -4 }, { -19364, 10, -4 }, { -14227, 10, -4 }, { -15838, 10, -4 }, { -24705, 10, -4 }, { 7118, 10, -4 }, { 12033, 10, -4 }, { 7052, 10, -4 }, { 3631, 10, -4 }, { 3727, 10, -4 }, { 4093, 10, -4 }, { 6517, 10, -4 }, { 1855, 10, -4 }, { 3849, 10, -4 }, { -2884, 10, -4 }, { 15347, 10, -4 }, { -10638, 10, -4 }, { -15561, 10, -4 }, { 1772, 10, -3 }, { 1452, 10, -4 }, { -6981, 10, -4 }, { 9334, 10, -4 }, { -6971, 10, -4 }, { 9311, 10, -4 }, { -5136, 10, -4 }, { 17003, 10, -4 }, { 461, 10, -4 }, { 1783, 10, -4 }, { -5586, 10, -4 }, { 11146, 10, -4 }, { 6361, 10, -4 }, { 503, 10, -3 }, { -4678, 10, -4 }, { 21883, 10, -4 }, { 10979, 10, -4 }, { 18125, 10, -4 }, { -28641, 10, -4 }, { -24153, 10, -4 } }, z { { -1757, 10, -3 }, { -4272, 10, -4 }, { 7315, 10, -4 }, { -14746, 10, -4 }, { -12166, 10, -4 }, { 1643, 10, -4 }, { 10959, 10, -4 }, { -10948, 10, -4 }, { 1059, 10, -3 }, { 229, 10, -3 }, { 2947, 10, -4 }, { 375, 10, -3 }, { 9526, 10, -4 }, { 1323, 10, -3 }, { 1183, 10, -4 }, { 6724, 10, -4 }, { -6114, 10, -4 }, { -3025, 10, -4 }, { -1317, 10, -4 }, { 1315, 10, -3 }, { 20022, 10, -4 }, { -458, 10, -4 }, { -7067, 10, -4 }, { 513, 10, -4 }, { -6489, 10, -4 }, { -1985, 10, -4 }, { 12779, 10, -4 }, { 1867, 10, -3 }, { 19646, 10, -4 }, { 20783, 10, -4 }, { 18687, 10, -4 }, { 711, 10, -3 }, { 174, 10, -4 }, { 14427, 10, -4 }, { -8431, 10, -4 }, { -1565, 10, -3 }, { -23923, 10, -4 }, { 4223, 10, -4 }, { -17276, 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 "01320A5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 125346, 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 { 6615, 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 { "10014705 185 11963390751869732321", "117890 112 10665224860898193218", "12596602 18 12535349004152573199", "12916754 54 18413107294539488785", "14251764 75 11100336749670485911", "14347332 77 18261387815093835545", "14528608 73 16081091485063342280", "17834072 33 18040435482183960976", "17844677 252 18335425643018024048", "17857418 61 18411697682057076074", "200 152 17603580863799912201", "20621476 66 11458689592110712647", "20645477 70 18271252643005292746", "220451 1 18271538553844366024", "22224240 67 10735889400333369447", "23402539 116 18040433304630494569", "23503953 91 12463568499924140680", "23557571 272 18409732841888011469", "23559900 14 17604430833195550961", "3268164 11 17530678805918638205", "49783359 22 17847063302596803795", "5104073 3 11815890150755131972", "5281201 14 18259990362323785756", "57483677 66 18412826884835623010", "59755656 215 18408602531165819867", "59755656 520 18266740178418354089", "7495541 125 18059856199104888008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34583, 10, -2 }, { 1571, 10, -2 }, { 209, 10, -2 }, { 129, 10, -2 }, { 1094, 10, -2 }, { 41, 10, -2 }, { 25, 10, -2 }, { 774, 10, -2 }, { 283, 10, -2 }, { -134, 10, -2 }, { 49, 10, -2 }, { -23, 10, -2 }, { -12, 10, -2 }, { 21, 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 { 665526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2087, 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, 99, 48, 102, 62, 42, 91, 83, 77, 86, 13, 89, 75, 15, 26, 67, 5, 103, 4, 101, 120, 80, 33, 78, 17, 72, 74, 49, 55, 104, 76, 7, 100, 60, 123, 44, 28, 6, 64, 114, 65, 22, 39, 97, 87, 125, 32, 46, 20, 109, 84, 108, 12, 2, 115, 61, 112, 8, 23, 24, 45, 52, 37, 98, 110, 95, 82, 14, 93, 10, 121, 19, 50, 81, 107, 35, 57, 16, 73, 92, 30, 31, 118, 96, 106, 34, 85, 94, 71, 69, 21, 51, 111, 117, 58, 88, 119, 66, 9, 27, 54, 3, 79, 18, 56, 36, 116, 38, 63, 126, 68, 70, 113, 11, 59, 29, 25, 122, 53, 105, 41, 124, 90, 40, 47, 43 } } } } }, 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 -0.65", "11 0.27", "12 0.33", "15 0.33", "16 0.06", "17 0.66", "18 0.66", "19 0.66", "2 -0.57", "29 0.36", "3 -0.65", "35 0.36", "36 0.36", "37 0.5", "38 0.5", "39 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.9", "8 -0.99" } }, { 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 { 11, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 1 2 17 anion", "3 3 4 18 anion", "3 5 6 19 anion" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }