PC-Compounds ::= { { id { id cid 60192893 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, o, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32 }, aid2 { 13, 17, 26, 18, 23, 22, 31, 13, 14, 16, 20, 22, 25, 29, 31, 64, 10, 11, 13, 33, 12, 34, 35, 12, 36, 37, 38, 39, 15, 40, 41, 17, 19, 42, 18, 21, 43, 20, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 24, 24, 27, 28, 55, 56, 57, 58, 59, 60, 30, 61, 29, 62, 30, 63, 32, 65, 66, 67 }, order { double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 14, top 19, bottom 17, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 21, bottom 18, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 20, below 44, parity clockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 29427, 10, -4 }, { 18815, 10, -4 }, { -1189, 10, -4 }, { -20246, 10, -4 }, { -63261, 10, -4 }, { 28289, 10, -4 }, { -795, 10, -3 }, { -55133, 10, -4 }, { 43174, 10, -4 }, { 58101, 10, -4 }, { 44618, 10, -4 }, { 59626, 10, -4 }, { 33062, 10, -4 }, { 32772, 10, -4 }, { 24147, 10, -4 }, { 19218, 10, -4 }, { 13019, 10, -4 }, { 6064, 10, -4 }, { 33243, 10, -4 }, { 1707, 10, -4 }, { 26431, 10, -4 }, { -17141, 10, -4 }, { -14321, 10, -4 }, { -2263, 10, -3 }, { -6555, 10, -4 }, { 10909, 10, -4 }, { -19797, 10, -4 }, { -36227, 10, -4 }, { -41559, 10, -4 }, { -33374, 10, -4 }, { -64835, 10, -4 }, { -78406, 10, -4 }, { 41428, 10, -4 }, { 60011, 10, -4 }, { 63857, 10, -4 }, { 39099, 10, -4 }, { 42691, 10, -4 }, { 62082, 10, -4 }, { 66469, 10, -4 }, { 32846, 10, -4 }, { 43264, 10, -4 }, { 19535, 10, -4 }, { 16467, 10, -4 }, { 8664, 10, -4 }, { 188, 10, -4 }, { 786, 10, -3 }, { 38846, 10, -4 }, { 4055, 10, -3 }, { 27485, 10, -4 }, { 5614, 10, -4 }, { -3902, 10, -4 }, { 29069, 10, -4 }, { 35687, 10, -4 }, { 20112, 10, -4 }, { 1166, 10, -4 }, { -15969, 10, -4 }, { -3867, 10, -4 }, { 9825, 10, -4 }, { 1083, 10, -4 }, { 16134, 10, -4 }, { -13771, 10, -4 }, { -41994, 10, -4 }, { -37463, 10, -4 }, { -58268, 10, -4 }, { -77897, 10, -4 }, { -8169, 10, -3 }, { -85656, 10, -4 } }, y { { 27169, 10, -4 }, { -3708, 10, -3 }, { 5195, 10, -4 }, { -23692, 10, -4 }, { -588, 10, -3 }, { 4281, 10, -4 }, { -17724, 10, -4 }, { 15149, 10, -4 }, { 13187, 10, -4 }, { 15405, 10, -4 }, { 24224, 10, -4 }, { 2068, 10, -3 }, { 15597, 10, -4 }, { -9447, 10, -4 }, { -16134, 10, -4 }, { 5886, 10, -4 }, { -25021, 10, -4 }, { 13212, 10, -4 }, { -2413, 10, -3 }, { -28645, 10, -4 }, { 1258, 10, -3 }, { -15551, 10, -4 }, { 8409, 10, -4 }, { -1951, 10, -4 }, { -8874, 10, -4 }, { -42692, 10, -4 }, { 21112, 10, -4 }, { 121, 10, -4 }, { 12845, 10, -4 }, { 23296, 10, -4 }, { 6011, 10, -4 }, { 12462, 10, -4 }, { 375, 10, -3 }, { 22953, 10, -4 }, { 6408, 10, -4 }, { 22599, 10, -4 }, { 34426, 10, -4 }, { 12899, 10, -4 }, { 291, 10, -2 }, { -15405, 10, -4 }, { -8914, 10, -4 }, { -818, 10, -3 }, { -4212, 10, -4 }, { -19514, 10, -4 }, { 14321, 10, -4 }, { 23129, 10, -4 }, { -31852, 10, -4 }, { -1764, 10, -3 }, { -29009, 10, -4 }, { -31452, 10, -4 }, { -37383, 10, -4 }, { 22968, 10, -4 }, { 7238, 10, -4 }, { 12572, 10, -4 }, { -1423, 10, -4 }, { -3712, 10, -4 }, { -14757, 10, -4 }, { -35652, 10, -4 }, { -45908, 10, -4 }, { -51533, 10, -4 }, { 29509, 10, -4 }, { -8428, 10, -4 }, { 33264, 10, -4 }, { 2469, 10, -3 }, { 20779, 10, -4 }, { 16159, 10, -4 }, { 5137, 10, -4 } }, z { { 4309, 10, -4 }, { 5563, 10, -4 }, { 7684, 10, -4 }, { 8195, 10, -4 }, { -8784, 10, -4 }, { 8721, 10, -4 }, { -10814, 10, -4 }, { -1885, 10, -4 }, { -9619, 10, -4 }, { -6411, 10, -4 }, { -20305, 10, -4 }, { -2083, 10, -3 }, { 1712, 10, -4 }, { 5444, 10, -4 }, { -5561, 10, -4 }, { 20382, 10, -4 }, { 541, 10, -4 }, { 17007, 10, -4 }, { -15021, 10, -4 }, { -9301, 10, -4 }, { 32097, 10, -4 }, { -479, 10, -4 }, { 5518, 10, -4 }, { 903, 10, -4 }, { -22363, 10, -4 }, { 15932, 10, -4 }, { 7328, 10, -4 }, { -1446, 10, -4 }, { 445, 10, -4 }, { 4779, 10, -4 }, { -6217, 10, -4 }, { -7522, 10, -4 }, { -1488, 10, -3 }, { 1306, 10, -4 }, { -4087, 10, -4 }, { -29604, 10, -4 }, { -16795, 10, -4 }, { -28149, 10, -4 }, { -22121, 10, -4 }, { 1465, 10, -3 }, { 2372, 10, -4 }, { -11477, 10, -4 }, { 23657, 10, -4 }, { 8949, 10, -4 }, { 26214, 10, -4 }, { 12786, 10, -4 }, { -9641, 10, -4 }, { -19939, 10, -4 }, { -22937, 10, -4 }, { -19134, 10, -4 }, { -5858, 10, -4 }, { 29885, 10, -4 }, { 345, 10, -2 }, { 41041, 10, -4 }, { -20363, 10, -4 }, { -2442, 10, -3 }, { -31179, 10, -4 }, { 24246, 10, -4 }, { 12415, 10, -4 }, { 19701, 10, -4 }, { 10646, 10, -4 }, { -4684, 10, -4 }, { 6265, 10, -4 }, { -221, 10, -4 }, { -14606, 10, -4 }, { 2232, 10, -4 }, { -11176, 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 "0396787D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1106717, 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 { 40599, 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 { "107951 10 18338527446739567382", "11135609 187 18410293606062106585", "11578080 2 18261399961868640079", "12156800 1 16608080965752993218", "12166972 35 18123191195316620846", "13150687 139 18338248141417719156", "13617811 41 18411695491840545773", "13782708 43 11743540121512046157", "14068700 675 17911525294854972238", "14114211 68 18340498815089889190", "14713325 29 17830475117367549598", "14931854 50 18131084722694666388", "15322687 12 18341896311838837680", "15961568 22 17894351064441202549", "17492 54 18059866068617772526", "18608769 82 18270684302462064307", "19319366 153 18411979139949051150", "20465049 17 17917996104655449604", "20642791 178 17911526397959804833", "20771845 171 18187642484183003853", "22393880 68 17703220840406443316", "23522609 53 17986694596957234585", "23559900 14 18340481145715837035", "27425 322 17241334693391997864", "3298306 158 18272087227173650681", "3472631 163 17458067096379871060", "34797466 226 17821728308915812549", "376196 1 16124114417169916960", "4058900 60 18260839201810177338", "484989 97 18343027687845346303", "513532 50 16128366078431755704", "5312544 6 18411413982387279311", "59755656 215 17775284971928246117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61426, 10, -2 }, { 1365, 10, -2 }, { 406, 10, -2 }, { 206, 10, -2 }, { 1861, 10, -2 }, { 391, 10, -2 }, { 66, 10, -2 }, { -1108, 10, -2 }, { -727, 10, -2 }, { -341, 10, -2 }, { 34, 10, -2 }, { -263, 10, -2 }, { -49, 10, -2 }, { -117, 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 { 1267606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3511, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 17, 25, 23, 10, 12, 26, 20, 24, 28, 21, 11, 3, 27, 6, 19, 14, 16, 13, 15, 18, 7, 5, 8, 9, 4, 2, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "13 0.58", "14 0.3", "16 0.3", "17 0.28", "18 0.28", "2 -0.56", "20 0.3", "22 0.54", "23 0.08", "24 0.09", "25 0.3", "26 0.28", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.36", "30 -0.15", "31 0.57", "32 0.06", "4 -0.57", "5 -0.57", "6 -0.66", "61 0.15", "62 0.15", "63 0.15", "64 0.37", "7 -0.66", "8 -0.55", "9 0.05" } }, { 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 { 76, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "4 9 10 11 12 rings", "6 23 24 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }