PC-Compounds ::= { { id { id cid 45269895 }, 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 { cl, cl, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 21, 8, 6, 8, 26, 14, 19, 41, 10, 11, 12, 8, 9, 13, 25, 14, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 39, 18, 40, 18, 42, 43, 20, 21, 22, 23, 24, 44, 24, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 25, 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 { { 7717, 10, -4 }, { 38029, 10, -4 }, { -37894, 10, -4 }, { -22632, 10, -4 }, { 13054, 10, -4 }, { -31897, 10, -4 }, { -14816, 10, -4 }, { -2649, 10, -3 }, { -7582, 10, -4 }, { -37933, 10, -4 }, { -43028, 10, -4 }, { -24387, 10, -4 }, { -19546, 10, -4 }, { 5827, 10, -4 }, { -14566, 10, -4 }, { 12252, 10, -4 }, { -814, 10, -3 }, { 5269, 10, -4 }, { 23804, 10, -4 }, { 22425, 10, -4 }, { 35839, 10, -4 }, { 33082, 10, -4 }, { 46495, 10, -4 }, { 45117, 10, -4 }, { -8162, 10, -4 }, { -12881, 10, -4 }, { -44149, 10, -4 }, { -30076, 10, -4 }, { -44309, 10, -4 }, { -49586, 10, -4 }, { -38869, 10, -4 }, { -49433, 10, -4 }, { -31145, 10, -4 }, { -19625, 10, -4 }, { -16498, 10, -4 }, { -26897, 10, -4 }, { -24324, 10, -4 }, { -11123, 10, -4 }, { -2502, 10, -3 }, { 2271, 10, -3 }, { 1209, 10, -3 }, { -13577, 10, -4 }, { 10273, 10, -4 }, { 32174, 10, -4 }, { 55943, 10, -4 }, { 53415, 10, -4 } }, y { { -14702, 10, -4 }, { 8917, 10, -4 }, { 5931, 10, -4 }, { -1139, 10, -3 }, { 4852, 10, -4 }, { -21232, 10, -4 }, { 9717, 10, -4 }, { 1458, 10, -4 }, { 17015, 10, -4 }, { -15988, 10, -4 }, { -23653, 10, -4 }, { -34322, 10, -4 }, { 19458, 10, -4 }, { 144, 10, -2 }, { 26479, 10, -4 }, { 21249, 10, -4 }, { 33328, 10, -4 }, { 30714, 10, -4 }, { -363, 10, -3 }, { -13059, 10, -4 }, { -2609, 10, -4 }, { -21469, 10, -4 }, { -11016, 10, -4 }, { -20447, 10, -4 }, { 2695, 10, -4 }, { -14058, 10, -4 }, { -23664, 10, -4 }, { -13204, 10, -4 }, { -7212, 10, -4 }, { -31817, 10, -4 }, { -26447, 10, -4 }, { -14922, 10, -4 }, { -421, 10, -2 }, { -381, 10, -2 }, { -32927, 10, -4 }, { 26664, 10, -4 }, { 14004, 10, -4 }, { 25109, 10, -4 }, { 2867, 10, -3 }, { 19422, 10, -4 }, { 6264, 10, -4 }, { 40694, 10, -4 }, { 36055, 10, -4 }, { -28871, 10, -4 }, { -10351, 10, -4 }, { -26994, 10, -4 } }, z { { -16186, 10, -4 }, { 22589, 10, -4 }, { 6237, 10, -4 }, { 3837, 10, -4 }, { 616, 10, -3 }, { -1457, 10, -4 }, { 1266, 10, -3 }, { 7252, 10, -4 }, { 1489, 10, -4 }, { -14537, 10, -4 }, { 879, 10, -3 }, { -4154, 10, -4 }, { 23477, 10, -4 }, { -1326, 10, -4 }, { -6009, 10, -4 }, { -1164, 10, -3 }, { -16324, 10, -4 }, { -19139, 10, -4 }, { 2923, 10, -4 }, { -7262, 10, -4 }, { 9899, 10, -4 }, { -10473, 10, -4 }, { 6689, 10, -4 }, { -3497, 10, -4 }, { 17799, 10, -4 }, { 4875, 10, -4 }, { -19295, 10, -4 }, { -21661, 10, -4 }, { -13116, 10, -4 }, { 5537, 10, -4 }, { 18543, 10, -4 }, { 10345, 10, -4 }, { -7882, 10, -4 }, { 4969, 10, -4 }, { -11617, 10, -4 }, { 19728, 10, -4 }, { 31695, 10, -4 }, { 2762, 10, -3 }, { -4032, 10, -4 }, { -13971, 10, -4 }, { 16186, 10, -4 }, { -22167, 10, -4 }, { -27162, 10, -4 }, { -18382, 10, -4 }, { 12024, 10, -4 }, { -5996, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2C38700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 852777, 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 { 40595, 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 17702940483313960192", "11370993 70 17701823180812916091", "11477941 20 17753080253428050646", "11552529 35 17988638558640847882", "11578080 2 18270107041694126041", "12035759 4 18049462610023821300", "12156800 1 17330212457392682631", "12160290 23 17389094547550081228", "12363563 72 18113337539332096562", "12403259 327 17274273733545203145", "12422481 6 18127716897415026107", "12553582 1 18040719151451253291", "12633257 1 17774451460051123082", "13004483 165 18116692093563660435", "13009979 54 18270136697888318921", "13083527 12 18116138051694566936", "133893 2 17679041514586659541", "13544653 18 18201995577285468643", "13583140 156 18050537700958260170", "13931106 250 18189324667805885109", "14081887 123 18130783438943657938", "14863182 85 17763744694923993096", "17357779 13 18268972276409379231", "1813 80 18260832630625953587", "19141452 34 18340493253239148561", "20600515 1 18335978761353104091", "20626108 58 18263353862380747257", "20775530 9 18339640173871196415", "21421861 104 18049468099213733787", "21756936 100 16558170723260080168", "23419403 2 17910638215892590641", "23559900 14 18131345302544432944", "23598288 3 17316226664839190997", "26353 1 17748826332090240068", "3027735 51 18123732176733648695", "340366 18 18259707805157455813", "392239 28 17487890323144411970", "404807 78 15446350379695526875", "46194498 28 17606948766805578959", "57527293 21 18335134246961914968", "81228 2 18336552633355592395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48182, 10, -2 }, { 812, 10, -2 }, { 414, 10, -2 }, { 194, 10, -2 }, { 28, 10, -1 }, { 74, 10, -2 }, { 35, 10, -2 }, { -725, 10, -2 }, { 241, 10, -2 }, { -234, 10, -2 }, { -195, 10, -2 }, { 23, 10, -2 }, { 12, 10, -1 }, { 24, 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 { 995354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 278, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 54, 66, 61, 21, 70, 10, 45, 58, 3, 52, 41, 53, 39, 32, 47, 43, 49, 67, 48, 38, 37, 4, 22, 69, 17, 14, 11, 29, 68, 46, 18, 59, 19, 56, 16, 15, 9, 55, 20, 40, 62, 30, 31, 42, 13, 50, 26, 7, 63, 24, 25, 12, 27, 64, 60, 35, 36, 57, 28, 34, 44, 51, 6, 23, 5, 8, 33, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.18", "20 0.18", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "26 0.37", "3 -0.57", "39 0.15", "4 -0.73", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.6", "6 0.3", "7 0.2", "8 0.57", "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 { "8", "1 13 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "4 6 10 11 12 hydrophobe", "6 19 20 21 22 23 24 rings", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }