PC-Compounds ::= { { id { id cid 70413978 }, 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 }, element { o, o, o, o, o, n, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 18, 22, 20, 23, 21, 24, 20, 21, 7, 9, 25, 8, 12, 10, 13, 11, 14, 20, 26, 27, 15, 21, 16, 28, 17, 29, 19, 30, 18, 31, 17, 32, 33, 19, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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, 42, 43 }, conformers { { x { { -52257, 10, -4 }, { 36299, 10, -4 }, { -1942, 10, -3 }, { 31305, 10, -4 }, { -1151, 10, -4 }, { 3287, 10, -4 }, { 12869, 10, -4 }, { 25606, 10, -4 }, { -10822, 10, -4 }, { 29488, 10, -4 }, { -18343, 10, -4 }, { 9507, 10, -4 }, { 34981, 10, -4 }, { -17224, 10, -4 }, { -32267, 10, -4 }, { 18881, 10, -4 }, { 31619, 10, -4 }, { -3867, 10, -3 }, { -31149, 10, -4 }, { 32367, 10, -4 }, { -11955, 10, -4 }, { -58144, 10, -4 }, { 39367, 10, -4 }, { -14174, 10, -4 }, { 7217, 10, -4 }, { 21576, 10, -4 }, { 38513, 10, -4 }, { -238, 10, -4 }, { 4496, 10, -3 }, { -11631, 10, -4 }, { -38384, 10, -4 }, { 16287, 10, -4 }, { 38924, 10, -4 }, { -35471, 10, -4 }, { -69, 10, -1 }, { -55304, 10, -4 }, { -55956, 10, -4 }, { 42335, 10, -4 }, { 30536, 10, -4 }, { 4769, 10, -3 }, { -4481, 10, -4 }, { -1326, 10, -3 }, { -21158, 10, -4 } }, y { { 5009, 10, -4 }, { -21428, 10, -4 }, { -30679, 10, -4 }, { -1262, 10, -3 }, { -20022, 10, -4 }, { 3504, 10, -4 }, { 13553, 10, -4 }, { 12673, 10, -4 }, { 3728, 10, -4 }, { 1064, 10, -4 }, { -7412, 10, -4 }, { 24487, 10, -4 }, { 22728, 10, -4 }, { 15296, 10, -4 }, { -6982, 10, -4 }, { 34543, 10, -4 }, { 33662, 10, -4 }, { 4585, 10, -4 }, { 15724, 10, -4 }, { -11546, 10, -4 }, { -1965, 10, -3 }, { 17155, 10, -4 }, { -34014, 10, -4 }, { -43357, 10, -4 }, { -5763, 10, -4 }, { -1032, 10, -4 }, { 3502, 10, -4 }, { 25333, 10, -4 }, { 22186, 10, -4 }, { 24039, 10, -4 }, { -15464, 10, -4 }, { 43027, 10, -4 }, { 41481, 10, -4 }, { 25001, 10, -4 }, { 15728, 10, -4 }, { 19315, 10, -4 }, { 2551, 10, -3 }, { -40972, 10, -4 }, { -38016, 10, -4 }, { -329, 10, -2 }, { -45139, 10, -4 }, { -43719, 10, -4 }, { -51129, 10, -4 } }, z { { -3499, 10, -4 }, { -13331, 10, -4 }, { 394, 10, -3 }, { 7393, 10, -4 }, { 13026, 10, -4 }, { -72, 10, -3 }, { 1546, 10, -4 }, { -4073, 10, -4 }, { -1378, 10, -4 }, { -12641, 10, -4 }, { 2353, 10, -4 }, { 9528, 10, -4 }, { -1709, 10, -4 }, { -5822, 10, -4 }, { 1638, 10, -4 }, { 1189, 10, -3 }, { 6274, 10, -4 }, { -2808, 10, -4 }, { -6539, 10, -4 }, { -4748, 10, -4 }, { 7026, 10, -4 }, { -8124, 10, -4 }, { -7248, 10, -4 }, { 8027, 10, -4 }, { -1984, 10, -4 }, { -19938, 10, -4 }, { -18387, 10, -4 }, { 14258, 10, -4 }, { -5981, 10, -4 }, { -9039, 10, -4 }, { 462, 10, -3 }, { 18154, 10, -4 }, { 8133, 10, -4 }, { -10133, 10, -4 }, { -8021, 10, -4 }, { -1848, 10, -3 }, { -1388, 10, -4 }, { -1514, 10, -3 }, { -2174, 10, -4 }, { -233, 10, -4 }, { 3274, 10, -4 }, { 18923, 10, -4 }, { 4814, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04326E9A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915247, 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 { 35522, 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 { "10616163 171 18048315849312998448", "10693767 8 18200573823558544135", "1100329 8 18336537240145642755", "12500047 106 18264204884386303517", "12553582 1 18054817021487907734", "12633257 1 18189875660897558128", "12788726 201 17979929211548078670", "12930653 34 17979352285248583308", "13140716 1 18260819436586933275", "13533116 47 18343865515768612253", "13544592 145 18409453582908522093", "13583140 156 18057329602714376077", "14178342 30 17900815256134386576", "14223421 5 18195815299782500154", "14931854 50 18119259367674153998", "19049666 15 18339366365263104296", "19591789 44 18335140873869683371", "20600515 1 18124009266632769640", "20645477 70 17775015638407512388", "20775438 99 18126538315023125591", "20832881 197 18267870480070036717", "21033648 29 18336255834632707129", "21279426 13 18266173925445126285", "21521239 73 18342442748202110847", "21859007 373 17533470397006431237", "22182313 1 18188495808370126563", "23419403 2 14725539492220706604", "23558518 356 17899129696324573051", "23559900 14 18339079397392682060", "3004659 81 18043539317948008798", "350125 39 18189047608340774405", "495365 180 17988634254920203960", "5104073 3 18408040728248138273", "5309563 4 17255405345277334627", "6138700 20 18048600313450589814", "633830 44 18340756084185022029", "7364860 26 18342175596508905812", "7399639 24 17621035799394449331", "81228 2 17753331173463928547", "9709674 26 18339363088229294846", "9981440 41 17768789211291233216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45958, 10, -2 }, { 902, 10, -2 }, { 492, 10, -2 }, { 109, 10, -2 }, { 733, 10, -2 }, { 33, 10, -1 }, { 1, 10, -2 }, { -219, 10, -2 }, { -285, 10, -2 }, { -323, 10, -2 }, { 136, 10, -2 }, { -43, 10, -2 }, { 8, 10, -2 }, { 249, 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 { 973639, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 257, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 114, 110, 30, 134, 25, 72, 117, 100, 96, 109, 20, 54, 44, 88, 63, 130, 125, 64, 49, 119, 79, 55, 68, 101, 67, 115, 2, 94, 60, 75, 27, 106, 116, 80, 93, 24, 112, 126, 73, 65, 61, 108, 21, 7, 120, 81, 104, 50, 8, 89, 105, 9, 40, 29, 95, 66, 132, 98, 90, 121, 76, 83, 122, 12, 78, 6, 46, 77, 86, 99, 131, 124, 10, 85, 59, 84, 39, 102, 35, 32, 36, 103, 107, 11, 129, 16, 15, 97, 31, 26, 118, 41, 18, 53, 14, 133, 13, 34, 82, 58, 47, 128, 113, 57, 74, 62, 70, 43, 37, 51, 42, 45, 135, 91, 22, 111, 69, 92, 123, 5, 127, 4, 87, 19, 52, 28, 3, 48, 17, 56, 33, 71, 23, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.2", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.43", "20 0.66", "21 0.63", "22 0.28", "23 0.28", "24 0.28", "25 0.4", "28 0.15", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.6", "7 0.1", "8 -0.14", "9 0.1" } }, { 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 { 8, 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 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 7 8 12 13 16 17 rings", "6 9 11 14 15 18 19 rings" } } }, count { heavy-atom 24, 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 4 } } }