PC-Compounds ::= { { id { id cid 70506159 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16 }, aid2 { 7, 10, 11, 12, 30, 15, 31, 15, 7, 9, 11, 8, 17, 11, 12, 18, 10, 15, 19, 13, 14, 16, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, 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 } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 15, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 16, below 20, 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 }, conformers { { x { { -2381, 10, -4 }, { 11128, 10, -4 }, { 39682, 10, -4 }, { -31594, 10, -4 }, { -19958, 10, -4 }, { -105, 10, -4 }, { 7118, 10, -4 }, { 19231, 10, -4 }, { -13737, 10, -4 }, { -1819, 10, -3 }, { 10247, 10, -4 }, { 31991, 10, -4 }, { -2405, 10, -3 }, { -27975, 10, -4 }, { -2183, 10, -3 }, { 40423, 10, -4 }, { 8176, 10, -4 }, { 21563, 10, -4 }, { -13541, 10, -4 }, { 29717, 10, -4 }, { -26008, 10, -4 }, { -17406, 10, -4 }, { -33626, 10, -4 }, { -30614, 10, -4 }, { -37283, 10, -4 }, { -23856, 10, -4 }, { 43405, 10, -4 }, { 49643, 10, -4 }, { 34921, 10, -4 }, { 47701, 10, -4 }, { -37023, 10, -4 } }, y { { 21674, 10, -4 }, { -19724, 10, -4 }, { -9763, 10, -4 }, { -17844, 10, -4 }, { -15056, 10, -4 }, { -3422, 10, -4 }, { 8978, 10, -4 }, { 2893, 10, -4 }, { -2627, 10, -4 }, { 12116, 10, -4 }, { -9412, 10, -4 }, { 43, 10, -4 }, { 16014, 10, -4 }, { 1582, 10, -3 }, { -12353, 10, -4 }, { 12662, 10, -4 }, { 10696, 10, -4 }, { 7722, 10, -4 }, { -5974, 10, -4 }, { -4039, 10, -4 }, { 26789, 10, -4 }, { 13379, 10, -4 }, { 10971, 10, -4 }, { 26456, 10, -4 }, { 10116, 10, -4 }, { 13665, 10, -4 }, { 16558, 10, -4 }, { 10512, 10, -4 }, { 20506, 10, -4 }, { -11453, 10, -4 }, { -24261, 10, -4 } }, z { { -4759, 10, -4 }, { -11457, 10, -4 }, { -2174, 10, -4 }, { -3115, 10, -4 }, { 16286, 10, -4 }, { 1391, 10, -4 }, { 4379, 10, -4 }, { -2821, 10, -4 }, { -3454, 10, -4 }, { -2372, 10, -4 }, { -5185, 10, -4 }, { 4768, 10, -4 }, { 11266, 10, -4 }, { -13533, 10, -4 }, { 4517, 10, -4 }, { 6264, 10, -4 }, { 15132, 10, -4 }, { -12438, 10, -4 }, { -13918, 10, -4 }, { 14685, 10, -4 }, { 11849, 10, -4 }, { 1957, 10, -3 }, { 13, 10, -1 }, { -1323, 10, -3 }, { -1256, 10, -3 }, { -2346, 10, -3 }, { -3534, 10, -4 }, { 11768, 10, -4 }, { 11552, 10, -4 }, { 3063, 10, -4 }, { 1941, 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 "0433D6AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 416967, 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 { 4946, 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 { "10608611 8 18340483374856643452", "11132069 177 18408599249731664952", "12138202 97 18261664866502170695", "12382932 28 18339647749966276640", "12491281 212 17416966119320577057", "12524768 44 18196096542704350493", "12532896 13 18042682802499743669", "12932764 1 17894913975765570064", "13024252 1 15936413325564698241", "13140716 1 18339928112857525162", "13296908 3 18342459244659544224", "13380535 21 18198920122934754070", "13380535 76 18267576918801946270", "13544592 271 18341037567002580548", "14614273 12 18260261928472769487", "15219456 202 18342460313858578558", "15309172 13 17988362667300775010", "15375462 6 18408885178863306964", "15490181 7 17829047611449670185", "15852999 172 18264191531200728431", "16945 1 18267588996382163220", "18175812 5 18413106135145868332", "18534176 82 18261388914695289925", "200 152 17845925316931331391", "20510252 161 18342455980110015688", "20525323 117 18412830196086485987", "20588541 1 18340204068463916477", "20715346 28 18413387657446236352", "20871998 184 18341612641674656197", "21061003 4 18059303157129386944", "21501502 16 18263092148490965181", "22802520 49 18198916802893457374", "2334 1 18338518663441775996", "23388829 49 18197496439949621165", "23402539 116 18335972173248000455", "23419403 2 15333726111113573671", "23493267 7 18260546671940801800", "23557571 272 18408329882246468172", "23559900 14 18337380536348194962", "2748010 2 18340779156121367678", "5104073 3 18411414008636936984", "6333449 129 18411980221979531797", "81228 2 18189070758308815297", "8809292 202 18335987454561914690", "9709674 26 18199465463659607014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30466, 10, -2 }, { 584, 10, -2 }, { 223, 10, -2 }, { 112, 10, -2 }, { 477, 10, -2 }, { 0, 10, 0 }, { -11, 10, -2 }, { -12, 10, -2 }, { -53, 10, -2 }, { -117, 10, -2 }, { 16, 10, -2 }, { -59, 10, -2 }, { 1, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 619838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 7, 15, 12, 10, 17, 14, 18, 13, 9, 2, 11, 6, 8, 3, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.45", "10 0.23", "11 0.58", "12 0.28", "15 0.66", "2 -0.57", "3 -0.68", "30 0.4", "31 0.5", "4 -0.65", "5 -0.57", "6 -0.59", "7 0.44", "8 0.05", "9 0.36" } }, { 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 { 28, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 13 14 hydrophobe", "3 4 5 15 anion", "4 6 7 8 11 rings", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }