PC-Compounds ::= { { id { id cid 57515265 }, 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 }, element { s, s, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 31, 33, 33, 26, 15, 23, 18, 32, 10, 13, 18, 11, 16, 17, 32, 33, 57, 12, 34, 35, 14, 36, 37, 19, 20, 15, 24, 21, 22, 26, 28, 38, 39, 29, 40, 41, 23, 21, 42, 22, 43, 44, 45, 46, 47, 25, 48, 27, 30, 27, 49, 50, 51, 52, 53, 54, 55, 31, 56, 32 }, order { single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 30, ltop 25, lbottom 56, right 31, rtop 1, rbottom 32, parity same, type planar } }, 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 }, conformers { { x { { -3989, 10, -4 }, { -3008, 10, -3 }, { 48673, 10, -4 }, { 43504, 10, -4 }, { 29437, 10, -4 }, { 27, 10, -3 }, { 24151, 10, -4 }, { -42983, 10, -4 }, { -14642, 10, -4 }, { 15759, 10, -4 }, { -40511, 10, -4 }, { 1146, 10, -4 }, { 26515, 10, -4 }, { -26003, 10, -4 }, { 36155, 10, -4 }, { -382, 10, -2 }, { -5728, 10, -3 }, { 30064, 10, -4 }, { -7309, 10, -4 }, { -3973, 10, -4 }, { -20884, 10, -4 }, { -17549, 10, -4 }, { 36793, 10, -4 }, { 19863, 10, -4 }, { 22809, 10, -4 }, { 39245, 10, -4 }, { 32506, 10, -4 }, { -40813, 10, -4 }, { -62406, 10, -4 }, { 15783, 10, -4 }, { 4183, 10, -4 }, { -3259, 10, -4 }, { -16978, 10, -4 }, { 18359, 10, -4 }, { 18035, 10, -4 }, { -43788, 10, -4 }, { -46172, 10, -4 }, { -27347, 10, -4 }, { -42811, 10, -4 }, { -59038, 10, -4 }, { -63314, 10, -4 }, { -356, 10, -3 }, { 2399, 10, -4 }, { -27354, 10, -4 }, { -21419, 10, -4 }, { 44215, 10, -4 }, { 2926, 10, -3 }, { 12533, 10, -4 }, { 34956, 10, -4 }, { -34948, 10, -4 }, { -51281, 10, -4 }, { -37784, 10, -4 }, { -72279, 10, -4 }, { -63671, 10, -4 }, { -55821, 10, -4 }, { 20711, 10, -4 }, { -21102, 10, -4 } }, y { { 47227, 10, -4 }, { 57459, 10, -4 }, { 12451, 10, -4 }, { -13101, 10, -4 }, { -42073, 10, -4 }, { 20655, 10, -4 }, { -19806, 10, -4 }, { -14296, 10, -4 }, { 37461, 10, -4 }, { -22909, 10, -4 }, { -21102, 10, -4 }, { -22453, 10, -4 }, { -6233, 10, -4 }, { -21588, 10, -4 }, { -3367, 10, -4 }, { -403, 10, -4 }, { -14474, 10, -4 }, { -30097, 10, -4 }, { -1362, 10, -3 }, { -30852, 10, -4 }, { -13187, 10, -4 }, { -30421, 10, -4 }, { -255, 10, -2 }, { 4468, 10, -4 }, { 17668, 10, -4 }, { 9835, 10, -4 }, { 20352, 10, -4 }, { 6761, 10, -4 }, { -28706, 10, -4 }, { 28655, 10, -4 }, { 34207, 10, -4 }, { 29721, 10, -4 }, { 47267, 10, -4 }, { -16317, 10, -4 }, { -33041, 10, -4 }, { -31561, 10, -4 }, { -16537, 10, -4 }, { -108, 10, -4 }, { 522, 10, -3 }, { -9861, 10, -4 }, { -9052, 10, -4 }, { -7145, 10, -4 }, { -37872, 10, -4 }, { -6273, 10, -4 }, { -37028, 10, -4 }, { -33066, 10, -4 }, { -25227, 10, -4 }, { 2961, 10, -4 }, { 30571, 10, -4 }, { 16015, 10, -4 }, { 9733, 10, -4 }, { 725, 10, -4 }, { -28594, 10, -4 }, { -33681, 10, -4 }, { -34783, 10, -4 }, { 32471, 10, -4 }, { 35928, 10, -4 } }, z { { 15297, 10, -4 }, { 35, 10, -2 }, { -19794, 10, -4 }, { -13432, 10, -4 }, { 1586, 10, -4 }, { -11894, 10, -4 }, { 6107, 10, -4 }, { -8031, 10, -4 }, { -5809, 10, -4 }, { 17611, 10, -4 }, { 4427, 10, -4 }, { 14194, 10, -4 }, { 2495, 10, -4 }, { 7842, 10, -4 }, { -7241, 10, -4 }, { -7549, 10, -4 }, { -11453, 10, -4 }, { -1182, 10, -4 }, { 20907, 10, -4 }, { 4304, 10, -4 }, { 17731, 10, -4 }, { 1128, 10, -4 }, { -13959, 10, -4 }, { 8659, 10, -4 }, { 5129, 10, -4 }, { -10633, 10, -4 }, { -4491, 10, -4 }, { -2069, 10, -3 }, { -12875, 10, -4 }, { 11578, 10, -4 }, { 7515, 10, -4 }, { -45, 10, -2 }, { 352, 10, -3 }, { 25982, 10, -4 }, { 21168, 10, -4 }, { 4101, 10, -4 }, { 1267, 10, -3 }, { -6097, 10, -4 }, { 67, 10, -3 }, { -21218, 10, -4 }, { -4065, 10, -4 }, { 28785, 10, -4 }, { -985, 10, -4 }, { 23065, 10, -4 }, { -6585, 10, -4 }, { -16736, 10, -4 }, { -21932, 10, -4 }, { 16459, 10, -4 }, { -7274, 10, -4 }, { -21014, 10, -4 }, { -21855, 10, -4 }, { -29315, 10, -4 }, { -17631, 10, -4 }, { -3211, 10, -4 }, { -19176, 10, -4 }, { 20502, 10, -4 }, { -13482, 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 "036D9D0100000001" }, { 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 { 853952, 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 { 5078, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190206 1 18190203298731405740", "10256941 240 15752035503343514041", "10675989 125 18335423495164896672", "10815517 723 16678637257814540707", "1100329 8 17833830465371276944", "11513181 2 18269568138734450910", "12100795 323 16750991235087502433", "12355185 1 17763138546960019693", "12788726 201 18409728435103671344", "13383668 90 15977853927553684852", "13402501 40 18044367460123832157", "1361 2 17980751963957119343", "13773456 30 17259612068586402873", "14537116 161 18265873827943362181", "14681490 219 18411140246883451325", "15210252 30 17895760728388882100", "15297060 5 16761678999099603577", "15351339 4 18262784182730901345", "15968369 153 18340764820000874209", "16988056 13 18124032600873895301", "17909252 39 18270953566445598482", "20567600 299 18051695743614180073", "20737093 15 17109568911305475941", "20764821 26 18264775358905902953", "21133410 62 17248646158381908213", "21344244 181 16831791548188215542", "21860390 5 18124875908848539647", "238918 7 17836624680784171480", "3388396 114 18411425041690722564", "354706 35 17039771332920055405", "4066623 53 18409444800111592102", "4403749 210 16035755674625716825", "44426695 316 17251742361333794077", "513532 50 18198892785383772474", "57527358 35 15624568772738204704", "6004065 56 18053938738750124816", "6287921 2 15603982208045387089", "86090 222 17752751701161943275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 647, 10, 0 }, { 97, 10, -1 }, { 782, 10, -2 }, { 178, 10, -2 }, { 789, 10, -2 }, { 1044, 10, -2 }, { -3, 10, -2 }, { -735, 10, -2 }, { 661, 10, -2 }, { 376, 10, -2 }, { -181, 10, -2 }, { 8, 10, -2 }, { -33, 10, -2 }, { -39, 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 { 137394, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3673, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 13, 28, 57, 31, 42, 67, 21, 11, 15, 50, 55, 47, 32, 64, 41, 43, 45, 63, 54, 16, 2, 17, 19, 39, 23, 7, 36, 6, 52, 4, 38, 62, 51, 5, 34, 65, 59, 26, 68, 49, 35, 33, 30, 56, 48, 10, 44, 22, 40, 58, 53, 18, 66, 27, 60, 14, 61, 20, 12, 8, 25, 24, 3, 29, 37, 9 } } } } }, 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 { "39", "1 -0.24", "10 0.44", "11 0.41", "12 -0.14", "13 0.12", "14 -0.14", "15 0.08", "16 0.27", "17 0.27", "18 0.57", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.34", "24 -0.15", "25 0.03", "26 0.19", "27 -0.15", "3 -0.19", "30 -0.18", "31 0.12", "32 0.62", "33 0.58", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "56 0.15", "57 0.37", "6 -0.57", "7 -0.48", "8 -0.81", "9 -0.49" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 donor", "5 1 9 31 32 33 rings", "6 12 14 19 20 21 22 rings", "6 13 15 24 25 26 27 rings", "6 4 7 13 15 18 23 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }