PC-Compounds ::= { { id { id cid 57863864 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 25, 25 }, aid2 { 9, 13, 10, 12, 14, 23, 25, 11, 14, 17, 8, 12, 24, 9, 10, 26, 27, 18, 16, 28, 29, 15, 14, 30, 31, 19, 20, 24, 32, 33, 34, 35, 36, 37, 38, 39, 21, 40, 22, 41, 23, 42, 23, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, single, single, single, single, double, triple, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 43, 44, 45, 46 }, conformers { { x { { 40484, 10, -4 }, { -4059, 10, -4 }, { 20014, 10, -4 }, { -55749, 10, -4 }, { 17595, 10, -4 }, { 6151, 10, -4 }, { 26685, 10, -4 }, { 1519, 10, -3 }, { 29544, 10, -4 }, { 9032, 10, -4 }, { 22707, 10, -4 }, { -4994, 10, -4 }, { 37233, 10, -4 }, { 24272, 10, -4 }, { -18048, 10, -4 }, { 17605, 10, -4 }, { 5003, 10, -4 }, { 13353, 10, -4 }, { -2745, 10, -3 }, { -21321, 10, -4 }, { -40122, 10, -4 }, { -33993, 10, -4 }, { -43393, 10, -4 }, { 22683, 10, -4 }, { -58422, 10, -4 }, { 32816, 10, -4 }, { 3056, 10, -3 }, { 3365, 10, -3 }, { 19565, 10, -4 }, { 37752, 10, -4 }, { 45332, 10, -4 }, { 20436, 10, -4 }, { 6645, 10, -4 }, { 6561, 10, -4 }, { 1543, 10, -4 }, { -2584, 10, -4 }, { 15877, 10, -4 }, { 5436, 10, -4 }, { 22169, 10, -4 }, { -25201, 10, -4 }, { -14139, 10, -4 }, { -47398, 10, -4 }, { -35866, 10, -4 }, { -51906, 10, -4 }, { -57966, 10, -4 }, { -68695, 10, -4 } }, y { { 15868, 10, -4 }, { 27038, 10, -4 }, { 8832, 10, -4 }, { -7879, 10, -4 }, { -13389, 10, -4 }, { 7401, 10, -4 }, { -47023, 10, -4 }, { 17675, 10, -4 }, { 15053, 10, -4 }, { 29616, 10, -4 }, { -25029, 10, -4 }, { 13525, 10, -4 }, { -608, 10, -4 }, { -1062, 10, -4 }, { 8028, 10, -4 }, { -25769, 10, -4 }, { -15508, 10, -4 }, { 43619, 10, -4 }, { 15305, 10, -4 }, { -4591, 10, -4 }, { 9964, 10, -4 }, { -9932, 10, -4 }, { -2654, 10, -4 }, { -37651, 10, -4 }, { -20828, 10, -4 }, { 22703, 10, -4 }, { 5419, 10, -4 }, { -25276, 10, -4 }, { -34002, 10, -4 }, { -7566, 10, -4 }, { -3098, 10, -4 }, { -1681, 10, -3 }, { -26024, 10, -4 }, { -23027, 10, -4 }, { -6243, 10, -4 }, { -18988, 10, -4 }, { 46373, 10, -4 }, { 50322, 10, -4 }, { 45324, 10, -4 }, { 25128, 10, -4 }, { -10418, 10, -4 }, { 15667, 10, -4 }, { -19782, 10, -4 }, { -2844, 10, -3 }, { -20823, 10, -4 }, { -23415, 10, -4 } }, z { { -1052, 10, -4 }, { 4121, 10, -4 }, { -2175, 10, -3 }, { -3892, 10, -4 }, { -15695, 10, -4 }, { 877, 10, -3 }, { 18346, 10, -4 }, { 968, 10, -3 }, { 13319, 10, -4 }, { 6864, 10, -4 }, { -8557, 10, -4 }, { 547, 10, -3 }, { -7827, 10, -4 }, { -15737, 10, -4 }, { 3072, 10, -4 }, { 5785, 10, -4 }, { -22802, 10, -4 }, { 6246, 10, -4 }, { -4224, 10, -4 }, { 8035, 10, -4 }, { -6556, 10, -4 }, { 5704, 10, -4 }, { -1592, 10, -4 }, { 12797, 10, -4 }, { 1474, 10, -4 }, { 20449, 10, -4 }, { 18416, 10, -4 }, { -8908, 10, -4 }, { -1406, 10, -3 }, { 511, 10, -4 }, { -14765, 10, -4 }, { 11392, 10, -4 }, { 5812, 10, -4 }, { -3059, 10, -3 }, { -27455, 10, -4 }, { -15743, 10, -4 }, { -4039, 10, -4 }, { 9738, 10, -4 }, { 12499, 10, -4 }, { -8305, 10, -4 }, { 13756, 10, -4 }, { -12267, 10, -4 }, { 9841, 10, -4 }, { -2951, 10, -4 }, { 12417, 10, -4 }, { -1295, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372EEB800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523895, 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 { 25373, 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 { "11370993 70 17894923956942784758", "114674 6 18339365287204993379", "11578080 2 17678726843844317148", "12553582 1 17983590601930957531", "12788726 201 17691422814320935264", "13083527 12 18265604391258847554", "13464513 79 17917719040747295596", "14068700 675 18046058259947533650", "15635459 17 18201729456843182439", "17492 54 18126590009407489204", "20567600 347 18335700593670185674", "20600515 1 17621306945222882482", "20645477 70 18197777902548332281", "20775530 9 18118413842857860023", "20905425 154 18126853698918890628", "21197605 99 17552360294930044103", "21421861 104 17979653246623791760", "21452121 199 18267583503345591576", "23184049 29 17980201877214198632", "23419403 2 17613403707450963956", "23559900 14 18263919934548584630", "239999 70 18059300979781213485", "25222932 49 18270676588606180543", "404807 78 17388554970887878235", "460360 51 18263649455327007825", "463206 1 18409169913251444179", "59755656 215 18336821000856934979", "6669772 16 18197493142164090504", "9795274 37 18263370200220498651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48579, 10, -2 }, { 89, 10, -1 }, { 491, 10, -2 }, { 167, 10, -2 }, { 1436, 10, -2 }, { 226, 10, -2 }, { -62, 10, -2 }, { 309, 10, -2 }, { -56, 10, -2 }, { -505, 10, -2 }, { 273, 10, -2 }, { -147, 10, -2 }, { 105, 10, -2 }, { -12, 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 { 996088, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2829, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 111, 10, 82, 53, 58, 33, 38, 63, 72, 100, 89, 84, 31, 2, 95, 7, 44, 30, 32, 48, 101, 104, 102, 37, 75, 107, 61, 85, 19, 52, 74, 56, 6, 81, 112, 11, 8, 83, 67, 1, 27, 20, 94, 66, 12, 70, 25, 22, 45, 62, 80, 47, 93, 40, 41, 97, 91, 105, 60, 35, 46, 43, 69, 96, 13, 59, 4, 57, 108, 106, 15, 26, 17, 86, 87, 39, 5, 24, 64, 77, 73, 42, 79, 9, 71, 23, 88, 99, 14, 34, 16, 29, 50, 98, 54, 103, 92, 21, 110, 90, 18, 28, 49, 55, 68, 36, 78, 65, 76, 109, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.46", "10 -0.04", "11 0.3", "12 0.43", "13 0.29", "14 0.57", "15 0.05", "16 0.2", "17 0.3", "18 0.18", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.36", "25 0.28", "3 -0.57", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.66", "6 -0.57", "7 -0.56", "8 0.05", "9 0.41" } }, { 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 { 9, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "5 2 6 8 10 12 rings", "6 15 19 20 21 22 23 rings" } } }, count { heavy-atom 25, 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 } } }