PC-Compounds ::= { { id { id cid 56951831 }, 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 }, element { br, s, s, 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, 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, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28 }, aid2 { 29, 6, 7, 10, 26, 26, 29, 18, 20, 11, 12, 15, 13, 14, 17, 16, 41, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 18, 20, 38, 39, 40, 19, 21, 22, 21, 23, 24, 42, 25, 43, 25, 44, 45, 27, 28, 46, 29, 47 }, order { single, double, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -663, 10, -2 }, { -9658, 10, -4 }, { -35284, 10, -4 }, { 26986, 10, -4 }, { 18108, 10, -4 }, { -4363, 10, -4 }, { -8602, 10, -4 }, { 1278, 10, -4 }, { -23268, 10, -4 }, { -3753, 10, -4 }, { -1185, 10, -4 }, { -6053, 10, -4 }, { -16222, 10, -4 }, { -20984, 10, -4 }, { 11001, 10, -4 }, { 9385, 10, -4 }, { -37579, 10, -4 }, { 24884, 10, -4 }, { 36126, 10, -4 }, { 20272, 10, -4 }, { 3392, 10, -3 }, { 4916, 10, -3 }, { 44685, 10, -4 }, { 59878, 10, -4 }, { 57644, 10, -4 }, { -26812, 10, -4 }, { -34976, 10, -4 }, { -48364, 10, -4 }, { -49923, 10, -4 }, { 3617, 10, -4 }, { 3091, 10, -4 }, { -2158, 10, -4 }, { -4587, 10, -4 }, { -17776, 10, -4 }, { -2014, 10, -3 }, { -2603, 10, -3 }, { -25254, 10, -4 }, { -42764, 10, -4 }, { -42235, 10, -4 }, { -39295, 10, -4 }, { -10427, 10, -4 }, { 51185, 10, -4 }, { 43184, 10, -4 }, { 69976, 10, -4 }, { 65999, 10, -4 }, { -31536, 10, -4 }, { -56376, 10, -4 } }, y { { 13809, 10, -4 }, { 20249, 10, -4 }, { 20067, 10, -4 }, { -25973, 10, -4 }, { 26318, 10, -4 }, { 17094, 10, -4 }, { 33729, 10, -4 }, { -18371, 10, -4 }, { -32723, 10, -4 }, { 921, 10, -3 }, { -27059, 10, -4 }, { -21964, 10, -4 }, { -28255, 10, -4 }, { -23268, 10, -4 }, { -8798, 10, -4 }, { 4395, 10, -4 }, { -34184, 10, -4 }, { -13981, 10, -4 }, { -4385, 10, -4 }, { 14369, 10, -4 }, { 9275, 10, -4 }, { -9102, 10, -4 }, { 18222, 10, -4 }, { -167, 10, -4 }, { 1347, 10, -3 }, { 15941, 10, -4 }, { 9844, 10, -4 }, { 8542, 10, -4 }, { 13696, 10, -4 }, { -23096, 10, -4 }, { -36982, 10, -4 }, { -31494, 10, -4 }, { -14594, 10, -4 }, { -35465, 10, -4 }, { -1858, 10, -3 }, { -26847, 10, -4 }, { -13464, 10, -4 }, { -379, 10, -2 }, { -24728, 10, -4 }, { -41545, 10, -4 }, { 1918, 10, -4 }, { -19686, 10, -4 }, { 28898, 10, -4 }, { -3852, 10, -4 }, { 20407, 10, -4 }, { 645, 10, -3 }, { 4024, 10, -4 } }, z { { -12527, 10, -4 }, { 5147, 10, -4 }, { -9101, 10, -4 }, { 1186, 10, -4 }, { -565, 10, -3 }, { 1828, 10, -3 }, { -112, 10, -4 }, { -255, 10, -3 }, { -588, 10, -4 }, { -6191, 10, -4 }, { 8952, 10, -4 }, { -14682, 10, -4 }, { 11515, 10, -4 }, { -11611, 10, -4 }, { -2487, 10, -4 }, { -4168, 10, -4 }, { 2044, 10, -4 }, { -366, 10, -4 }, { -159, 10, -4 }, { -4051, 10, -4 }, { -193, 10, -3 }, { 185, 10, -3 }, { -1702, 10, -4 }, { 2075, 10, -4 }, { 302, 10, -4 }, { 5196, 10, -4 }, { 14466, 10, -4 }, { 977, 10, -3 }, { -291, 10, -3 }, { 17986, 10, -4 }, { 7043, 10, -4 }, { -18488, 10, -4 }, { -22671, 10, -4 }, { 1963, 10, -3 }, { 14921, 10, -4 }, { -20668, 10, -4 }, { -9195, 10, -4 }, { -6864, 10, -4 }, { 5048, 10, -4 }, { 9976, 10, -4 }, { -8908, 10, -4 }, { 326, 10, -3 }, { -3061, 10, -4 }, { 3636, 10, -4 }, { 481, 10, -4 }, { 2415, 10, -3 }, { 15485, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0365041700000001" }, { 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 { 760036, 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 { 60941, 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 { "10675989 125 17326327728594542357", "10688039 33 17827928635384095539", "1100329 8 18410857689427665760", "11370993 70 18335140835083069873", "11578080 2 17202183304751251266", "12156800 1 18124002832645432843", "12236239 1 17846213302551623949", "12422481 6 18052010101472822763", "12788726 201 18264765635659315650", "12838862 33 18338497673662475661", "13140716 1 18340488988479314600", "13583140 156 17530969064024393665", "13947920 75 17274807061415009117", "14765038 42 18129398041919338081", "14787075 74 18059571343540730137", "14790565 3 17831030383408584180", "14866123 147 18408037395179793594", "14931854 50 18268688629171013583", "15131766 46 16155425158760791460", "17138139 8 17914867999170884327", "17492 54 18342448219700041485", "18603816 31 16009026181928475448", "20028762 73 18056752131572096407", "20197701 30 18336263444580616673", "21133410 90 17130711759470192331", "21236236 1 18340206396504885462", "23227448 37 18410295817315597135", "23419403 2 17058645394423373464", "23559900 14 18272651268898318744", "25147074 1 18188493588304414820", "335352 9 18410292476780399182", "338550 245 18261118516602798548", "350125 39 18267026235280396901", "404807 14 15044737767929160526", "4340502 62 18410297982058332973", "463206 1 18410857676532376773", "469060 322 17168139083197195455", "474229 33 18341051834957615493", "484989 97 18265328581845498063", "5104073 3 18338786923563350496", "5171179 24 17557129911545510824", "5486654 2 18412547582859520133", "59755656 215 18339083683922465956", "6438718 38 18059858406196027047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57203, 10, -2 }, { 1227, 10, -2 }, { 416, 10, -2 }, { 118, 10, -2 }, { 113, 10, -2 }, { 275, 10, -2 }, { -13, 10, -2 }, { -568, 10, -2 }, { 125, 10, -2 }, { -28, 10, -1 }, { -11, 10, -2 }, { -126, 10, -2 }, { 2, 10, -2 }, { 8, 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 { 1203726, 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 { 3263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 20, 23, 19, 12, 24, 6, 30, 14, 27, 35, 16, 15, 5, 29, 31, 25, 22, 4, 26, 11, 21, 34, 9, 13, 32, 33, 8, 17, 7, 10, 18, 28, 3, 2 } } } } }, 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 -0.06", "10 -0.75", "11 0.37", "12 0.37", "13 0.27", "14 0.27", "15 0.11", "16 0.21", "17 0.27", "18 0.47", "19 0.09", "2 1.5", "20 0.47", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.02", "27 -0.15", "28 -0.15", "29 0.1", "3 -0.08", "4 -0.57", "41 0.42", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.84", "9 -0.81" } }, { 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 { 52, 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 { "12", "1 1 hydrophobe", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 cation", "5 3 26 27 28 29 rings", "6 15 16 18 19 20 21 rings", "6 19 21 22 23 24 25 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 29, 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 } } }