PC-Compounds ::= { { id { id cid 52091302 }, 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 }, element { n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 18, 19, 20, 23, 43, 18, 24, 19, 26, 21, 23, 21, 24, 8, 9, 10, 11, 13, 14, 28, 29, 30, 31, 32, 33, 34, 35, 36, 15, 16, 17, 16, 37, 17, 38, 39, 40, 41, 42, 20, 22, 21, 25, 44, 45, 46, 27, 47, 27, 48, 49 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 13553, 10, -4 }, { 14978, 10, -4 }, { 14949, 10, -4 }, { 18951, 10, -4 }, { 1652, 10, -3 }, { 16515, 10, -4 }, { -49711, 10, -4 }, { -35696, 10, -4 }, { -52347, 10, -4 }, { -6035, 10, -3 }, { -51718, 10, -4 }, { -10251, 10, -4 }, { -325, 10, -2 }, { -2617, 10, -3 }, { 3354, 10, -4 }, { -19778, 10, -4 }, { -13447, 10, -4 }, { 14544, 10, -4 }, { 23166, 10, -4 }, { 15122, 10, -4 }, { 16086, 10, -4 }, { 36354, 10, -4 }, { 15835, 10, -4 }, { 15899, 10, -4 }, { 45826, 10, -4 }, { 28441, 10, -4 }, { 41875, 10, -4 }, { -62153, 10, -4 }, { -52228, 10, -4 }, { -44772, 10, -4 }, { -70425, 10, -4 }, { -58585, 10, -4 }, { -60402, 10, -4 }, { -44787, 10, -4 }, { -50429, 10, -4 }, { -61854, 10, -4 }, { -39724, 10, -4 }, { -28124, 10, -4 }, { 4178, 10, -4 }, { 4631, 10, -4 }, { -1743, 10, -3 }, { -6236, 10, -4 }, { 14329, 10, -4 }, { 39597, 10, -4 }, { 15906, 10, -4 }, { 16203, 10, -4 }, { 56273, 10, -4 }, { 24845, 10, -4 }, { 49087, 10, -4 } }, y { { -5758, 10, -4 }, { 11852, 10, -4 }, { 15609, 10, -4 }, { -2666, 10, -3 }, { 34087, 10, -4 }, { 36685, 10, -4 }, { -2656, 10, -4 }, { -4939, 10, -4 }, { 12492, 10, -4 }, { -8812, 10, -4 }, { -8958, 10, -4 }, { -9029, 10, -4 }, { 196, 10, -4 }, { -12119, 10, -4 }, { -11207, 10, -4 }, { -1849, 10, -4 }, { -14163, 10, -4 }, { 8481, 10, -4 }, { -14698, 10, -4 }, { 15426, 10, -4 }, { 29276, 10, -4 }, { -1046, 10, -3 }, { 23365, 10, -4 }, { 29079, 10, -4 }, { -19053, 10, -4 }, { -34743, 10, -4 }, { -31443, 10, -4 }, { 14395, 10, -4 }, { 17641, 10, -4 }, { 1724, 10, -3 }, { -7628, 10, -4 }, { -19534, 10, -4 }, { -4107, 10, -4 }, { -4776, 10, -4 }, { -19843, 10, -4 }, { -7047, 10, -4 }, { 5829, 10, -4 }, { -1633, 10, -3 }, { -6878, 10, -4 }, { -22001, 10, -4 }, { 2225, 10, -4 }, { -19835, 10, -4 }, { 2453, 10, -4 }, { -89, 10, -3 }, { 23224, 10, -4 }, { 34485, 10, -4 }, { -16117, 10, -4 }, { -4429, 10, -3 }, { -38305, 10, -4 } }, z { { 8094, 10, -4 }, { -17264, 10, -4 }, { 1932, 10, -3 }, { -2226, 10, -4 }, { -17041, 10, -4 }, { 7131, 10, -4 }, { -5501, 10, -4 }, { 398, 10, -4 }, { -6911, 10, -4 }, { 3846, 10, -4 }, { -19469, 10, -4 }, { 11078, 10, -4 }, { 12968, 10, -4 }, { -6832, 10, -4 }, { 16789, 10, -4 }, { 18307, 10, -4 }, { -1493, 10, -4 }, { 7839, 10, -4 }, { 2453, 10, -4 }, { -4083, 10, -4 }, { -4204, 10, -4 }, { 2152, 10, -4 }, { -24638, 10, -4 }, { 18274, 10, -4 }, { -3305, 10, -4 }, { -7457, 10, -4 }, { -8225, 10, -4 }, { -11428, 10, -4 }, { 2759, 10, -4 }, { -13259, 10, -4 }, { -311, 10, -4 }, { 531, 10, -3 }, { 13739, 10, -4 }, { -26863, 10, -4 }, { -19254, 10, -4 }, { -23204, 10, -4 }, { 18801, 10, -4 }, { -16629, 10, -4 }, { 26851, 10, -4 }, { 18408, 10, -4 }, { 28105, 10, -4 }, { -7286, 10, -4 }, { -20942, 10, -4 }, { 6098, 10, -4 }, { -35443, 10, -4 }, { 27673, 10, -4 }, { -3693, 10, -4 }, { -11152, 10, -4 }, { -12516, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031AD9A600000001" }, { 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 { 966228, 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 { 50987, 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 { "10165383 225 17181704994914734024", "10930396 42 18117813609432689858", "11578080 2 13845681000402356886", "11582403 64 15838155666548783856", "12156800 1 17258539580412669597", "12166972 35 18272089379395578999", "12617007 42 18113899342745397606", "12633257 1 15287298060231644161", "12788726 201 17972603191289283210", "13004483 165 18126277546115279666", "13134695 92 18342178851703498856", "13149001 5 17968676993758422138", "13681431 1 18335435564439469954", "13726171 33 14708045441667454791", "13911987 19 17970658266984258558", "14170010 4 18411979191129326322", "14556957 393 17682154030901047854", "15210252 30 17604437262898236772", "16988056 13 18335691737337234981", "17349148 13 17060619980200500023", "17357779 13 18263921042808532550", "1813 80 18336834074278779458", "18335252 114 18196924488858291877", "21285901 2 18262515867307223518", "21641784 216 17974032582354297566", "21860390 5 18260821631177733695", "23419403 2 18197756861693310352", "23559900 14 18410569596455108395", "238 59 18196670702422213491", "249057 3 18269553850295738575", "25222932 49 16339735253173907807", "283562 15 18048322146236916202", "3052486 1 16952510413041240612", "340366 18 18413668011289472311", "44802255 64 16526147610225556924", "46194498 28 18187086178359646295", "474 4 17750220577928473705", "5081480 168 18186517679234385661", "5281201 14 18335419067612549655", "54076057 255 16951134958902998125", "6287921 2 18263356044546166375", "6443956 14 18413106139324738930", "6823239 73 16805331028203591677", "7471813 234 18202284675702548777", "81228 2 17900843552096377226", "9971528 1 18342451517628601490", "9981440 41 17694207177262917296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52576, 10, -2 }, { 1003, 10, -2 }, { 416, 10, -2 }, { 194, 10, -2 }, { 1457, 10, -2 }, { 221, 10, -2 }, { 22, 10, -2 }, { -601, 10, -2 }, { 306, 10, -2 }, { -643, 10, -2 }, { 106, 10, -2 }, { 9, 10, -2 }, { 117, 10, -2 }, { 29, 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 { 1153248, 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 { 2793, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 86, 35, 9, 83, 28, 30, 90, 46, 87, 62, 88, 92, 42, 61, 47, 53, 10, 33, 27, 34, 89, 57, 48, 65, 54, 7, 16, 72, 20, 85, 77, 25, 13, 19, 56, 18, 84, 71, 59, 52, 79, 12, 70, 41, 91, 11, 29, 51, 75, 64, 81, 60, 80, 24, 76, 73, 68, 78, 36, 14, 2, 39, 63, 6, 21, 15, 17, 66, 5, 45, 58, 22, 38, 37, 49, 3, 26, 55, 8, 74, 40, 69, 4, 44, 82, 50, 32, 43, 31, 67 } } } } }, 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 { "35", "1 -0.57", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.51", "16 -0.15", "17 -0.15", "18 0.41", "19 0.41", "2 0.03", "20 -0.15", "21 0.48", "22 -0.15", "23 0.04", "24 0.47", "25 -0.15", "26 0.16", "27 -0.15", "3 -0.62", "37 0.15", "38 0.15", "4 -0.62", "41 0.15", "42 0.15", "43 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 0.14", "8 -0.14" } }, { 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 { 5, 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 donor", "1 4 acceptor", "3 1 3 18 cation", "3 2 5 23 cation", "3 3 6 24 cation", "4 7 9 10 11 hydrophobe", "5 2 5 20 21 23 rings", "6 3 6 18 20 21 24 rings", "6 4 19 22 25 26 27 rings", "6 8 12 13 14 16 17 rings" } } }, count { heavy-atom 27, 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 4 } } }