PC-Compounds ::= { { id { id cid 49792606 }, 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, 47, 48, 49, 50, 51, 52 }, element { cl, s, o, o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 27, 17, 19, 14, 15, 11, 39, 12, 40, 13, 41, 16, 42, 24, 17, 18, 24, 25, 46, 12, 13, 32, 14, 33, 15, 34, 16, 35, 17, 36, 37, 38, 19, 20, 21, 22, 43, 23, 44, 23, 24, 45, 26, 47, 48, 27, 28, 29, 30, 49, 31, 50, 31, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 12, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 15, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 13, below 36, 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, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -38163, 10, -4 }, { 24095, 10, -4 }, { 41666, 10, -4 }, { 5132, 10, -3 }, { 44811, 10, -4 }, { 38302, 10, -4 }, { 60286, 10, -4 }, { -42476, 10, -4 }, { 14538, 10, -4 }, { -35663, 10, -4 }, { 52165, 10, -4 }, { 54822, 10, -4 }, { 39158, 10, -4 }, { 54374, 10, -4 }, { 3899, 10, -3 }, { 56365, 10, -4 }, { 256, 10, -2 }, { 3844, 10, -4 }, { 7111, 10, -4 }, { -9648, 10, -4 }, { -2621, 10, -4 }, { -19389, 10, -4 }, { -15898, 10, -4 }, { -33284, 10, -4 }, { -48884, 10, -4 }, { -54645, 10, -4 }, { -5036, 10, -3 }, { -64521, 10, -4 }, { -55952, 10, -4 }, { -70114, 10, -4 }, { -65829, 10, -4 }, { 60533, 10, -4 }, { 64469, 10, -4 }, { 3056, 10, -3 }, { 62129, 10, -4 }, { 46639, 10, -4 }, { 64343, 10, -4 }, { 47149, 10, -4 }, { 59638, 10, -4 }, { 36453, 10, -4 }, { 45908, 10, -4 }, { 61537, 10, -4 }, { -12057, 10, -4 }, { 35, 10, -4 }, { -23425, 10, -4 }, { -27901, 10, -4 }, { -48271, 10, -4 }, { -55344, 10, -4 }, { -6797, 10, -3 }, { -52723, 10, -4 }, { -77801, 10, -4 }, { -70183, 10, -4 } }, y { { 27222, 10, -4 }, { -27825, 10, -4 }, { -101, 10, -4 }, { 2631, 10, -3 }, { 2813, 10, -3 }, { 1251, 10, -4 }, { -2108, 10, -4 }, { -23843, 10, -4 }, { -4677, 10, -4 }, { -6101, 10, -4 }, { 14728, 10, -4 }, { 18763, 10, -4 }, { 6729, 10, -4 }, { 6383, 10, -4 }, { -4798, 10, -4 }, { 9688, 10, -4 }, { -11092, 10, -4 }, { -13511, 10, -4 }, { -26726, 10, -4 }, { -10323, 10, -4 }, { -36829, 10, -4 }, { -20331, 10, -4 }, { -33406, 10, -4 }, { -17019, 10, -4 }, { -1718, 10, -4 }, { 8069, 10, -4 }, { 21333, 10, -4 }, { 3603, 10, -4 }, { 30133, 10, -4 }, { 12401, 10, -4 }, { 25667, 10, -4 }, { 8729, 10, -4 }, { 23888, 10, -4 }, { 1342, 10, -3 }, { -74, 10, -3 }, { -12229, 10, -4 }, { 17064, 10, -4 }, { 13407, 10, -4 }, { 31242, 10, -4 }, { 23321, 10, -4 }, { -4665, 10, -4 }, { 244, 10, -4 }, { 39, 10, -4 }, { -4706, 10, -3 }, { -41247, 10, -4 }, { -1111, 10, -4 }, { 2651, 10, -4 }, { -10532, 10, -4 }, { -6701, 10, -4 }, { 405, 10, -2 }, { 8924, 10, -4 }, { 32516, 10, -4 } }, z { { 16222, 10, -4 }, { -722, 10, -3 }, { 8548, 10, -4 }, { -21961, 10, -4 }, { 4833, 10, -4 }, { -28067, 10, -4 }, { 31344, 10, -4 }, { -1308, 10, -4 }, { -1051, 10, -4 }, { 11978, 10, -4 }, { -13698, 10, -4 }, { 805, 10, -4 }, { -14913, 10, -4 }, { 981, 10, -3 }, { -4715, 10, -4 }, { 24553, 10, -4 }, { -4013, 10, -4 }, { -1265, 10, -4 }, { -446, 10, -3 }, { 1402, 10, -4 }, { -5078, 10, -4 }, { 804, 10, -4 }, { -2395, 10, -4 }, { 355, 10, -3 }, { 15832, 10, -4 }, { 6011, 10, -4 }, { 5523, 10, -4 }, { -2769, 10, -4 }, { -3744, 10, -4 }, { -12035, 10, -4 }, { -12524, 10, -4 }, { -17491, 10, -4 }, { 1588, 10, -4 }, { -13668, 10, -4 }, { 6686, 10, -4 }, { -7348, 10, -4 }, { 25868, 10, -4 }, { 29147, 10, -4 }, { -20939, 10, -4 }, { 6056, 10, -4 }, { -29375, 10, -4 }, { 40696, 10, -4 }, { 3546, 10, -4 }, { -7559, 10, -4 }, { -2829, 10, -4 }, { 16187, 10, -4 }, { 2586, 10, -3 }, { 16771, 10, -4 }, { -254, 10, -3 }, { -4254, 10, -4 }, { -18874, 10, -4 }, { -19741, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C65E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760569, 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 { 81294, 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 { "10280341 67 17984134040740835352", "10556698 54 17273968052534252569", "10883706 89 17459455672518481450", "12107183 9 18335692807417107490", "12422481 6 17530688684374892845", "13782708 43 11239993426473497601", "13878862 14 18338224960571822366", "14251764 30 9223230758575269487", "14790565 3 18265061395285536182", "14904385 31 18334009475982995037", "15289351 153 17988920030129700330", "15669420 48 17417796371617923847", "16708801 149 18337670931139218300", "19053607 189 18265051340931418881", "19246450 95 17534309320641736064", "20058555 10 18409171013153156733", "20691028 202 18199198287278261297", "20715895 44 18412823582074181650", "20775530 9 9837122722004384475", "21196832 93 12462990182525409101", "21302155 148 18334020501237597797", "21585481 104 15123239788891287169", "21599406 157 14764347111515544885", "21859007 373 18117271459003432430", "21968339 14 16056595448655598554", "22033318 11 17531246110953586708", "22122407 14 17605006977072136797", "23559900 14 17845385340505977062", "2748736 6 18409163303581248341", "2838139 119 18411981321923968727", "3459 39 18343014514831859994", "376196 1 18339370660605648107", "3862424 121 13757204442504265813", "3918712 181 18341891917702925937", "44249763 50 17774711073791944231", "5104073 3 17168145679939739051", "5219985 13 18411703184095019495", "6371009 1 18198059166575351339", "7918774 8 8502653705725399529", "9849439 229 18408325505432427599", "9980921 177 17096925759654966113" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59851, 10, -2 }, { 1943, 10, -2 }, { 422, 10, -2 }, { 197, 10, -2 }, { 836, 10, -2 }, { 142, 10, -2 }, { 4, 10, -1 }, { -1864, 10, -2 }, { 51, 10, -2 }, { 17, 10, -1 }, { -7, 10, -1 }, { -329, 10, -2 }, { -121, 10, -2 }, { 49, 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 { 1276019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 334, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 73, 99, 86, 100, 20, 72, 63, 7, 30, 68, 37, 41, 110, 105, 43, 53, 11, 107, 95, 9, 22, 35, 74, 15, 19, 36, 87, 67, 12, 3, 94, 57, 104, 76, 6, 55, 47, 79, 75, 58, 42, 93, 91, 49, 84, 92, 85, 28, 16, 66, 14, 81, 17, 97, 108, 13, 80, 59, 33, 38, 52, 54, 48, 61, 5, 102, 32, 34, 24, 26, 8, 18, 65, 89, 106, 64, 78, 88, 44, 96, 77, 103, 45, 46, 50, 10, 90, 56, 98, 62, 40, 51, 111, 4, 69, 83, 29, 23, 109, 31, 27, 2, 21, 39, 101, 70, 82, 71, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.73", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.46", "16 0.28", "17 0.2", "18 0.23", "19 0.04", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 0.54", "25 0.44", "26 -0.14", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "6 -0.68", "7 -0.68", "8 -0.57", "9 -0.57" } }, { 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 { 72, 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 { "16", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 2 9 17 18 19 rings", "6 18 19 20 21 22 23 rings", "6 26 27 28 29 30 31 rings", "6 3 11 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }