PC-Compounds ::= { { id { id cid 56218067 }, 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 }, element { cl, s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 6, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 30, 30, 30 }, aid2 { 29, 4, 5, 9, 17, 7, 8, 27, 30, 18, 14, 15, 16, 18, 42, 12, 13, 16, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 41, 19, 20, 21, 22, 43, 23, 44, 24, 26, 25, 45, 25, 46, 27, 47, 48, 28, 49, 29, 29, 50, 51, 52, 53 }, order { single, double, double, single, single, double, double, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -72024, 10, -4 }, { 49927, 10, -4 }, { -48817, 10, -4 }, { 48766, 10, -4 }, { 6081, 10, -3 }, { -17474, 10, -4 }, { -37148, 10, -4 }, { -62155, 10, -4 }, { 35097, 10, -4 }, { -14406, 10, -4 }, { 9932, 10, -4 }, { 10445, 10, -4 }, { 22828, 10, -4 }, { 22989, 10, -4 }, { 35178, 10, -4 }, { -2326, 10, -4 }, { 4999, 10, -3 }, { -21135, 10, -4 }, { 55797, 10, -4 }, { 44235, 10, -4 }, { -33678, 10, -4 }, { 55849, 10, -4 }, { 44288, 10, -4 }, { -35412, 10, -4 }, { 50095, 10, -4 }, { -43732, 10, -4 }, { -47199, 10, -4 }, { -55519, 10, -4 }, { -57252, 10, -4 }, { -47951, 10, -4 }, { 9261, 10, -4 }, { 167, 10, -3 }, { 10293, 10, -4 }, { 23342, 10, -4 }, { 22785, 10, -4 }, { 22557, 10, -4 }, { 23153, 10, -4 }, { 44054, 10, -4 }, { 35243, 10, -4 }, { -248, 10, -3 }, { -2226, 10, -4 }, { -18326, 10, -4 }, { 60311, 10, -4 }, { 39645, 10, -4 }, { 60363, 10, -4 }, { 39803, 10, -4 }, { -27473, 10, -4 }, { 50132, 10, -4 }, { -42591, 10, -4 }, { -63259, 10, -4 }, { -48116, 10, -4 }, { -56438, 10, -4 }, { -38554, 10, -4 } }, y { { 11649, 10, -4 }, { 1095, 10, -4 }, { 19196, 10, -4 }, { 11086, 10, -4 }, { -8437, 10, -4 }, { -25935, 10, -4 }, { 19343, 10, -4 }, { 1849, 10, -3 }, { -741, 10, -3 }, { -20585, 10, -4 }, { -19444, 10, -4 }, { -7182, 10, -4 }, { -27632, 10, -4 }, { 1131, 10, -4 }, { -19003, 10, -4 }, { -28021, 10, -4 }, { 9448, 10, -4 }, { -2012, 10, -3 }, { 3397, 10, -4 }, { 22102, 10, -4 }, { -12166, 10, -4 }, { 1, 10, 0 }, { 28706, 10, -4 }, { -1521, 10, -4 }, { 22653, 10, -4 }, { -15357, 10, -4 }, { 5932, 10, -4 }, { -7905, 10, -4 }, { 274, 10, -3 }, { 33748, 10, -4 }, { -15891, 10, -4 }, { -795, 10, -4 }, { -10412, 10, -4 }, { -31978, 10, -4 }, { -35981, 10, -4 }, { 5185, 10, -4 }, { 9433, 10, -4 }, { -25187, 10, -4 }, { -15511, 10, -4 }, { -36869, 10, -4 }, { -31483, 10, -4 }, { -16088, 10, -4 }, { -6462, 10, -4 }, { 27009, 10, -4 }, { 5285, 10, -4 }, { 38557, 10, -4 }, { 1248, 10, -4 }, { 27793, 10, -4 }, { -23642, 10, -4 }, { -10531, 10, -4 }, { 42433, 10, -4 }, { 3427, 10, -3 }, { 33601, 10, -4 } }, z { { 8786, 10, -4 }, { -13587, 10, -4 }, { -12433, 10, -4 }, { -23984, 10, -4 }, { -1357, 10, -3 }, { 17356, 10, -4 }, { -21114, 10, -4 }, { -18176, 10, -4 }, { -1234, 10, -3 }, { -5014, 10, -4 }, { -3907, 10, -4 }, { -13115, 10, -4 }, { -5351, 10, -4 }, { -10595, 10, -4 }, { -2948, 10, -4 }, { -6946, 10, -4 }, { 1963, 10, -4 }, { 7176, 10, -4 }, { 13109, 10, -4 }, { 3104, 10, -4 }, { 7475, 10, -4 }, { 25395, 10, -4 }, { 15391, 10, -4 }, { -1371, 10, -4 }, { 26536, 10, -4 }, { 16603, 10, -4 }, { -1091, 10, -4 }, { 16884, 10, -4 }, { 8036, 10, -4 }, { -2271, 10, -4 }, { 6472, 10, -4 }, { -11589, 10, -4 }, { -23607, 10, -4 }, { -15419, 10, -4 }, { 1754, 10, -4 }, { -436, 10, -4 }, { -17729, 10, -4 }, { -4609, 10, -4 }, { 7428, 10, -4 }, { -482, 10, -4 }, { -17341, 10, -4 }, { -13216, 10, -4 }, { 12461, 10, -4 }, { -5431, 10, -4 }, { 34077, 10, -4 }, { 16283, 10, -4 }, { -8228, 10, -4 }, { 36104, 10, -4 }, { 23543, 10, -4 }, { 24052, 10, -4 }, { -8901, 10, -4 }, { 452, 10, -3 }, { 329, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0359D1D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 536089, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45709, 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 { "10319926 262 17822012008094758731", "11089746 13 17846223263203126366", "11135609 149 16698947596180565910", "12422481 6 18113608002413404908", "12596602 18 16009033929369000529", "12664476 115 18411146822172354868", "12925494 130 18191588537222048573", "13103583 49 16370720456869229050", "13561361 72 18259983777648518860", "13878862 14 18341885256476986694", "14223995 32 18191015716584396596", "14556957 393 15769787822969258387", "14739800 52 18187919526711637947", "14950920 106 16588303959455945362", "14951699 99 18190181376917879684", "16067690 210 17968929919850256360", "16708801 149 18408037416174874516", "18470217 77 18120090839072806283", "19053607 189 18261110738164357373", "20691028 202 18130794434571476393", "20715895 44 17989205984456477354", "21033648 144 17988924517336529990", "21033648 29 18410574015532876326", "21223535 225 17416987040095733184", "21388113 180 18270674380845167048", "21859007 373 18411415086373125060", "23559900 14 17971481701802592191", "2748736 6 17988638622880579137", "2838139 119 18272363136110233279", "3459 39 18260543424549951847", "376196 1 18343022203029963894", "44249763 50 18271519892575942135", "44317340 157 17418383522731376070", "4918590 3 15482382153310494879", "508706 21 18337668745163862119", "5104073 3 17968663696745057491", "58902169 19 15482399676903396540", "6086070 43 17846500348981781902", "6697151 62 17202784600832490198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58765, 10, -2 }, { 1956, 10, -2 }, { 358, 10, -2 }, { 228, 10, -2 }, { 658, 10, -2 }, { 44, 10, -2 }, { -29, 10, -2 }, { 1305, 10, -2 }, { -298, 10, -2 }, { -13, 10, -2 }, { -4, 10, -1 }, { -135, 10, -2 }, { 96, 10, -2 }, { 492, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1208033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3381, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 127, 104, 123, 81, 110, 22, 96, 33, 71, 130, 62, 37, 68, 20, 59, 125, 97, 66, 69, 67, 82, 27, 64, 131, 119, 88, 117, 107, 111, 30, 29, 43, 129, 101, 63, 77, 115, 5, 122, 90, 84, 57, 75, 18, 70, 76, 60, 80, 42, 55, 39, 95, 85, 53, 108, 112, 128, 118, 34, 94, 99, 51, 32, 49, 19, 86, 100, 93, 23, 17, 2, 50, 105, 87, 12, 38, 126, 103, 36, 11, 52, 44, 40, 92, 45, 56, 89, 78, 14, 113, 13, 73, 54, 121, 120, 98, 46, 10, 91, 25, 35, 16, 28, 41, 8, 31, 83, 65, 26, 124, 116, 132, 58, 24, 47, 106, 48, 74, 15, 109, 102, 9, 133, 6, 21, 72, 61, 79, 4, 7, 3, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.18", "10 -0.73", "14 0.36", "15 0.36", "16 0.3", "17 -0.01", "18 0.54", "19 -0.15", "2 1.45", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.15", "29 0.18", "3 1.2", "30 0.11", "4 -0.65", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "6 -0.57", "7 -0.65", "8 -0.65", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 17 19 20 22 23 25 rings", "6 21 24 26 27 28 29 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 30, 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 2 } } }