PC-Compounds ::= { { id { id cid 253693 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 8, 15, 10, 11, 7, 14, 9, 19, 20, 7, 10, 12, 11, 9, 10, 11, 13, 16, 14, 17, 18, 21, 22, 23 }, order { single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -29078, 10, -4 }, { -7409, 10, -4 }, { 2331, 10, -4 }, { 23343, 10, -4 }, { -23803, 10, -4 }, { 8554, 10, -4 }, { 10989, 10, -4 }, { -16194, 10, -4 }, { -13997, 10, -4 }, { -516, 10, -3 }, { -61, 10, -4 }, { 19466, 10, -4 }, { 32308, 10, -4 }, { 33701, 10, -4 }, { -34991, 10, -4 }, { 18167, 10, -4 }, { 40968, 10, -4 }, { 43508, 10, -4 }, { -2135, 10, -3 }, { -33501, 10, -4 }, { -35934, 10, -4 }, { -29349, 10, -4 }, { -45057, 10, -4 } }, y { { -775, 10, -3 }, { -24795, 10, -4 }, { 2761, 10, -3 }, { 11342, 10, -4 }, { 19914, 10, -4 }, { -7663, 10, -4 }, { 5931, 10, -4 }, { -2829, 10, -4 }, { 10396, 10, -4 }, { -1277, 10, -3 }, { 156, 10, -2 }, { -16328, 10, -4 }, { -11102, 10, -4 }, { 2665, 10, -4 }, { -10222, 10, -4 }, { -27098, 10, -4 }, { -17615, 10, -4 }, { 7218, 10, -4 }, { 29718, 10, -4 }, { 17148, 10, -4 }, { -1049, 10, -4 }, { -17706, 10, -4 }, { -14174, 10, -4 } }, z { { -3248, 10, -4 }, { -2464, 10, -4 }, { 492, 10, -4 }, { 1264, 10, -4 }, { -1684, 10, -4 }, { -599, 10, -4 }, { 161, 10, -4 }, { -213, 10, -3 }, { -1405, 10, -4 }, { -1787, 10, -4 }, { -202, 10, -4 }, { -206, 10, -4 }, { 927, 10, -4 }, { 162, 10, -3 }, { 926, 10, -3 }, { -763, 10, -4 }, { 1257, 10, -4 }, { 2509, 10, -4 }, { -1101, 10, -4 }, { -2573, 10, -4 }, { 15172, 10, -4 }, { 14934, 10, -4 }, { 7593, 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 "0003DEFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477033, 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 { 40636, 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 { "10967382 1 18194681698856935980", "11132069 177 18271517680287697226", "11471102 20 18338230570020383735", "11471102 22 18336561489683671475", "12032990 46 18410299103108126702", "12382932 28 18340484452629534968", "13140716 1 18267020548759580120", "13221675 6 18338799021563277398", "13380535 76 18050279263595073109", "13897977 150 18195240027367609053", "14325111 11 18410853218434931588", "16945 1 18267016335391361708", "17844478 74 18260554437035983411", "193761 8 17618221049659159838", "20510252 161 18272369746043809392", "20588541 1 18339082704158452950", "20871998 184 18272087149858854431", "21029758 27 18260839236190884684", "21267235 1 18410019831676576646", "21501502 16 18338234864908460844", "22721475 48 18337113470126899627", "22802520 49 17770512940781140294", "2334 1 18411416189594118621", "23402539 116 18271511057384953486", "23463225 33 18409167688489337980", "23559900 14 18127126369730109502", "2748010 2 18339638940945940133", "5104073 3 18338513037424554506", "528886 8 18267575810737430528", "7364860 26 18125441062357859112", "8809292 202 18118971295279269482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28112, 10, -2 }, { 494, 10, -2 }, { 244, 10, -2 }, { 67, 10, -2 }, { 14, 10, -2 }, { 67, 10, -2 }, { 6, 10, -2 }, { -115, 10, -2 }, { 74, 10, -2 }, { -48, 10, -2 }, { -6, 10, -2 }, { -2, 10, -1 }, { -9, 10, -2 }, { 25, 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 { 6172, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "20", "1 -0.36", "10 0.47", "11 0.47", "12 -0.15", "13 -0.15", "14 0.16", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.57", "20 0.4", "3 -0.57", "4 -0.62", "5 -0.9", "6 0.09", "7 0.4", "8 0.09", "9 0.11" } }, { 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 { 1, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 4 6 7 12 13 14 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, 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 3 } } }