PC-Compounds ::= { { id { id cid 65271313 }, 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 }, element { s, n, n, n, n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 5, 14, 6, 8, 11, 9, 14, 32, 14, 18, 18, 7, 21, 22, 9, 23, 24, 10, 25, 26, 27, 28, 12, 13, 29, 30, 31, 15, 33, 16, 34, 17, 35, 17, 36, 37, 19, 20, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 21691, 10, -4 }, { -29184, 10, -4 }, { 806, 10, -4 }, { 20052, 10, -4 }, { 3484, 10, -3 }, { -28723, 10, -4 }, { -21409, 10, -4 }, { -31807, 10, -4 }, { -6733, 10, -4 }, { -19512, 10, -4 }, { -39388, 10, -4 }, { -10811, 10, -4 }, { -16824, 10, -4 }, { 1332, 10, -3 }, { 58, 10, -3 }, { -5432, 10, -4 }, { 3268, 10, -4 }, { 31998, 10, -4 }, { 41645, 10, -4 }, { 41624, 10, -4 }, { -38848, 10, -4 }, { -23548, 10, -4 }, { -21969, 10, -4 }, { -26584, 10, -4 }, { -40137, 10, -4 }, { -35006, 10, -4 }, { -5963, 10, -4 }, { -2512, 10, -4 }, { -49433, 10, -4 }, { -39525, 10, -4 }, { -37276, 10, -4 }, { -3175, 10, -4 }, { -12768, 10, -4 }, { -23642, 10, -4 }, { 7369, 10, -4 }, { -3376, 10, -4 }, { 12137, 10, -4 }, { 51757, 10, -4 }, { 3938, 10, -3 }, { 31708, 10, -4 }, { 48801, 10, -4 }, { 44375, 10, -4 } }, y { { -3784, 10, -4 }, { -6583, 10, -4 }, { -18147, 10, -4 }, { -13695, 10, -4 }, { -946, 10, -4 }, { -13308, 10, -4 }, { -26743, 10, -4 }, { 7719, 10, -4 }, { -25762, 10, -4 }, { 15178, 10, -4 }, { -12617, 10, -4 }, { 20569, 10, -4 }, { 16701, 10, -4 }, { -12744, 10, -4 }, { 27481, 10, -4 }, { 23613, 10, -4 }, { 29004, 10, -4 }, { -6912, 10, -4 }, { -6284, 10, -4 }, { 7259, 10, -4 }, { -14911, 10, -4 }, { -7538, 10, -4 }, { -3147, 10, -3 }, { -33583, 10, -4 }, { 9529, 10, -4 }, { 12176, 10, -4 }, { -21241, 10, -4 }, { -35854, 10, -4 }, { -11849, 10, -4 }, { -7694, 10, -4 }, { -23161, 10, -4 }, { -17092, 10, -4 }, { 19429, 10, -4 }, { 12913, 10, -4 }, { 3166, 10, -3 }, { 24865, 10, -4 }, { 34386, 10, -4 }, { -8341, 10, -4 }, { -14141, 10, -4 }, { 9503, 10, -4 }, { 716, 10, -3 }, { 15363, 10, -4 } }, z { { 19316, 10, -4 }, { -7815, 10, -4 }, { 9833, 10, -4 }, { -3948, 10, -4 }, { 9361, 10, -4 }, { 5111, 10, -4 }, { 432, 10, -3 }, { -6099, 10, -4 }, { 168, 10, -4 }, { -1641, 10, -4 }, { -16406, 10, -4 }, { -11115, 10, -4 }, { 11961, 10, -4 }, { 7308, 10, -4 }, { -6989, 10, -4 }, { 16089, 10, -4 }, { 6613, 10, -4 }, { -2215, 10, -4 }, { -13328, 10, -4 }, { -20524, 10, -4 }, { 906, 10, -3 }, { 12766, 10, -4 }, { 14219, 10, -4 }, { -2498, 10, -4 }, { 838, 10, -4 }, { -15623, 10, -4 }, { -9789, 10, -4 }, { -514, 10, -4 }, { -12083, 10, -4 }, { -26201, 10, -4 }, { -18423, 10, -4 }, { 19127, 10, -4 }, { -21744, 10, -4 }, { 19523, 10, -4 }, { -14365, 10, -4 }, { 2668, 10, -3 }, { 9825, 10, -4 }, { -9613, 10, -4 }, { -20636, 10, -4 }, { -24601, 10, -4 }, { -28785, 10, -4 }, { -13691, 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 "03E3F61100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 314106, 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 { 35751, 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 { "10498660 4 18336823095983265607", "10730089 88 18057064440250439206", "11112241 14 16985170572736684616", "12054548 360 18339929336933786214", "12553582 1 18409446990397408081", "12596599 1 17775280543310334209", "128993 33 17475810753156987552", "13994607 96 16953135064921688606", "14251740 79 18054524504055730006", "14251757 17 17974862966545857812", "17357779 13 18271799172328187035", "17492 54 18113899394174300517", "192875 21 17241319158595762040", "20600515 1 18266156474475420680", "20715895 44 17029627874212977525", "20775438 99 17264092531062005119", "20905425 154 17761490696028899775", "21141583 151 18342173349955809784", "23557571 272 18343578556250189378", "23566358 2 18120662593455560588", "2748010 2 17902777893465380035", "44154327 71 18119532024982408065", "469060 322 15938977510949763690", "5312544 6 17188687542634811577", "6034566 193 18045523935967029357", "81228 2 18412543189007561611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39552, 10, -2 }, { 675, 10, -2 }, { 352, 10, -2 }, { 179, 10, -2 }, { 39, 10, -1 }, { 102, 10, -2 }, { -6, 10, -2 }, { -244, 10, -2 }, { -368, 10, -2 }, { -186, 10, -2 }, { 5, 10, -1 }, { 96, 10, -2 }, { 34, 10, -2 }, { -52, 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 { 793798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 61, 13, 5, 22, 62, 12, 34, 48, 21, 35, 47, 59, 36, 8, 18, 64, 58, 31, 53, 54, 23, 44, 20, 19, 63, 10, 33, 3, 39, 24, 2, 16, 42, 28, 26, 14, 7, 51, 45, 55, 37, 29, 41, 52, 32, 15, 25, 49, 60, 57, 65, 6, 4, 11, 38, 43, 9, 17, 30, 27, 50, 66, 40, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 -0.14", "11 0.27", "12 -0.15", "13 -0.15", "14 0.46", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.34", "19 0.18", "2 -0.81", "3 -0.85", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.51", "6 0.27", "8 0.41", "9 0.37" } }, { 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 { 8, 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 2 cation", "1 20 hydrophobe", "1 3 donor", "3 3 4 14 cation", "3 4 5 18 cation", "5 1 4 5 14 18 rings", "6 10 12 13 15 16 17 rings" } } }, count { heavy-atom 20, 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 } } }