PC-Compounds ::= { { id { id cid 119607 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 4, 6, 11, 5, 10, 9, 35, 36, 8, 9, 10, 12, 13, 14, 17, 15, 16, 15, 23, 16, 24, 18, 19, 25, 26, 27, 28, 29, 20, 30, 21, 31, 22, 32, 22, 33, 34 }, order { double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 45224, 10, -4 }, { -28051, 10, -4 }, { 51452, 10, -4 }, { 51464, 10, -4 }, { -33741, 10, -4 }, { 42712, 10, -4 }, { -11077, 10, -4 }, { 2461, 10, -4 }, { -23383, 10, -4 }, { -14525, 10, -4 }, { 28761, 10, -4 }, { 9036, 10, -4 }, { 9038, 10, -4 }, { -25629, 10, -4 }, { 22185, 10, -4 }, { 22187, 10, -4 }, { -6967, 10, -4 }, { -26711, 10, -4 }, { -26706, 10, -4 }, { -28883, 10, -4 }, { -2888, 10, -3 }, { -29969, 10, -4 }, { 4045, 10, -4 }, { 4049, 10, -4 }, { 27086, 10, -4 }, { 27093, 10, -4 }, { -591, 10, -4 }, { -592, 10, -4 }, { -13634, 10, -4 }, { -25879, 10, -4 }, { -25871, 10, -4 }, { -29726, 10, -4 }, { -2972, 10, -3 }, { -31658, 10, -4 }, { 4493, 10, -3 }, { 44922, 10, -4 } }, y { { 6036, 10, -4 }, { -2827, 10, -3 }, { 2207, 10, -4 }, { 2245, 10, -4 }, { -15593, 10, -4 }, { 22937, 10, -4 }, { -13882, 10, -4 }, { -9086, 10, -4 }, { -7155, 10, -4 }, { -27112, 10, -4 }, { 226, 10, -4 }, { -6758, 10, -4 }, { -676, 10, -3 }, { 7069, 10, -4 }, { -2101, 10, -4 }, { -2105, 10, -4 }, { -39723, 10, -4 }, { 13919, 10, -4 }, { 1392, 10, -3 }, { 27699, 10, -4 }, { 27698, 10, -4 }, { 34588, 10, -4 }, { -8503, 10, -4 }, { -8506, 10, -4 }, { -293, 10, -4 }, { -302, 10, -4 }, { -40386, 10, -4 }, { -40388, 10, -4 }, { -48405, 10, -4 }, { 8696, 10, -4 }, { 8695, 10, -4 }, { 33065, 10, -4 }, { 33064, 10, -4 }, { 45316, 10, -4 }, { 28084, 10, -4 }, { 28089, 10, -4 } }, z { { -1, 10, -4 }, { -2, 10, -4 }, { 12593, 10, -4 }, { -12602, 10, -4 }, { -2, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { 12081, 10, -4 }, { -12079, 10, -4 }, { -1, 10, -4 }, { 12083, 10, -4 }, { -12077, 10, -4 }, { -2, 10, -4 }, { -1208, 10, -3 }, { 12079, 10, -4 }, { -12079, 10, -4 }, { 12081, 10, -4 }, { 2, 10, -4 }, { 21585, 10, -4 }, { -21584, 10, -4 }, { 21608, 10, -4 }, { -216, 10, -2 }, { -8872, 10, -4 }, { 887, 10, -3 }, { -3, 10, -4 }, { -21581, 10, -4 }, { 21579, 10, -4 }, { -21484, 10, -4 }, { 21486, 10, -4 }, { 2, 10, -4 }, { 8615, 10, -4 }, { -8603, 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 "0001D33700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 387383, 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 { 3554, 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 { "10165383 225 17763501372537424453", "10498660 4 18267863883032451261", "10646746 165 18412546518287535084", "10670039 82 17975709595354168300", "11582403 64 16446412882220535085", "11640471 11 17968091971825115193", "11725454 13 16446140177656726837", "12107183 9 18118672220259744994", "12173636 292 18410854343616195143", "12788726 201 18262507212726913939", "13140716 1 18048887586870169619", "13583140 156 17988063591859575506", "13965767 371 17753050496924360837", "14142880 1 18187926145393319277", "14251751 93 18411416224286205336", "14251764 38 18340766065620985192", "14508225 48 17838602715377599263", "14957384 54 18042111073227539712", "15021287 119 17240198808266447420", "15342168 16 18050005489880521517", "15463212 79 18333724732562143098", "15961568 22 17905604763709940700", "16988056 13 16461345151425495157", "1741750 31 18338796719365646938", "18785283 64 17688879640153161659", "20510252 161 18412545431428785115", "20600515 1 17982471574378561575", "20645477 56 18341062851464171322", "21033650 10 18190484765038689500", "22182937 141 18342182145875297873", "22907989 373 18342165722014901029", "22956985 138 16244616691096539986", "23402539 116 18269831085644440871", "23493267 7 18272091587040385394", "23557571 272 18270972352479518598", "23559900 14 18058173830762158942", "27216 239 18261119526152572481", "283562 15 18411134754005849803", "350125 39 18122353376541932259", "469060 322 18263944236275301857", "474 4 17979909411490179841", "6442390 28 18198081192006415107", "7808743 9 18410015399033171336", "81228 2 18339091505005677307", "84936 182 17767112112804154577", "9862522 239 17750507390921864340", "9981440 41 18337382730649404155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42903, 10, -2 }, { 857, 10, -2 }, { 399, 10, -2 }, { 127, 10, -2 }, { 1105, 10, -2 }, { 156, 10, -2 }, { 0, 10, 0 }, { -643, 10, -2 }, { 0, 10, 0 }, { -464, 10, -2 }, { 0, 10, 0 }, { 22, 10, -2 }, { -49, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 929205, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2368, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 5, 7, 6, 8, 3, 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 { "33", "1 1.45", "10 -0.04", "11 -0.01", "12 -0.15", "13 -0.15", "14 0.05", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.02", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.42", "36 0.42", "4 -0.65", "5 -0.41", "6 -0.98", "7 -0.05", "8 0.05", "9 0.23" } }, { 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 { 3, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 5 7 9 10 rings", "6 14 18 19 20 21 22 rings", "6 8 11 12 13 15 16 rings" } } }, count { heavy-atom 22, 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 1 } } }