PC-Compounds ::= { { id { id cid 70559558 }, 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 }, element { cl, f, f, f, o, o, o, o, o, o, o, 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 }, charge { { aid 8, value -1 }, { aid 10, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 27, 28, 28, 29, 29, 29, 30, 31 }, aid2 { 27, 32, 32, 32, 15, 22, 18, 25, 22, 12, 12, 26, 26, 16, 14, 16, 17, 15, 33, 34, 35, 36, 19, 18, 37, 21, 21, 26, 22, 23, 24, 38, 39, 40, 41, 42, 43, 44, 45, 27, 28, 30, 31, 46, 30, 31, 32, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 23529, 10, -4 }, { 57223, 10, -4 }, { 66535, 10, -4 }, { 57266, 10, -4 }, { -1185, 10, -3 }, { 6143, 10, -4 }, { -23127, 10, -4 }, { -49722, 10, -4 }, { -40738, 10, -4 }, { -3771, 10, -3 }, { -46948, 10, -4 }, { -40221, 10, -4 }, { -18048, 10, -4 }, { -19071, 10, -4 }, { -22321, 10, -4 }, { -28379, 10, -4 }, { -6447, 10, -4 }, { -518, 10, -3 }, { -27112, 10, -4 }, { -1798, 10, -4 }, { -15511, 10, -4 }, { -13573, 10, -4 }, { -4638, 10, -4 }, { 1114, 10, -4 }, { 18297, 10, -4 }, { -37851, 10, -4 }, { 27253, 10, -4 }, { 21512, 10, -4 }, { 42633, 10, -4 }, { 39421, 10, -4 }, { 3368, 10, -3 }, { 55641, 10, -4 }, { -26373, 10, -4 }, { -9397, 10, -4 }, { -2316, 10, -3 }, { -31802, 10, -4 }, { 1549, 10, -4 }, { 7069, 10, -4 }, { -1446, 10, -3 }, { -13473, 10, -4 }, { -6572, 10, -4 }, { 3859, 10, -4 }, { -7283, 10, -4 }, { 9996, 10, -4 }, { 29, 10, -2 }, { 147, 10, -2 }, { 46445, 10, -4 }, { 36, 10, -1 } }, y { { 14087, 10, -4 }, { -20651, 10, -4 }, { -9459, 10, -4 }, { 109, 10, -3 }, { 26677, 10, -4 }, { -9908, 10, -4 }, { 46711, 10, -4 }, { -3595, 10, -4 }, { -18968, 10, -4 }, { -40545, 10, -4 }, { -24731, 10, -4 }, { -11153, 10, -4 }, { -2071, 10, -4 }, { 7227, 10, -4 }, { 21541, 10, -4 }, { -10851, 10, -4 }, { -1755, 10, -4 }, { -10217, 10, -4 }, { -1931, 10, -3 }, { 43476, 10, -4 }, { -18995, 10, -4 }, { 39499, 10, -4 }, { 39722, 10, -4 }, { 58403, 10, -4 }, { -9646, 10, -4 }, { -28715, 10, -4 }, { 909, 10, -4 }, { -202, 10, -2 }, { -9642, 10, -4 }, { 912, 10, -4 }, { -20198, 10, -4 }, { -9643, 10, -4 }, { 3783, 10, -4 }, { 708, 10, -3 }, { 27788, 10, -4 }, { 21874, 10, -4 }, { 5124, 10, -4 }, { 38055, 10, -4 }, { -25569, 10, -4 }, { 4497, 10, -3 }, { 2898, 10, -3 }, { 42224, 10, -4 }, { 64461, 10, -4 }, { 61156, 10, -4 }, { 61102, 10, -4 }, { -28557, 10, -4 }, { 9116, 10, -4 }, { -28523, 10, -4 } }, z { { -23516, 10, -4 }, { 17536, 10, -4 }, { 1386, 10, -4 }, { 17915, 10, -4 }, { 7787, 10, -4 }, { -17936, 10, -4 }, { 5951, 10, -4 }, { 9946, 10, -4 }, { 22785, 10, -4 }, { -4643, 10, -4 }, { -17847, 10, -4 }, { 13014, 10, -4 }, { 8366, 10, -4 }, { 20212, 10, -4 }, { 16084, 10, -4 }, { 5089, 10, -4 }, { 629, 10, -4 }, { -10386, 10, -4 }, { -5928, 10, -4 }, { -5334, 10, -4 }, { -13665, 10, -4 }, { 3394, 10, -4 }, { -1983, 10, -3 }, { -4023, 10, -4 }, { -11305, 10, -4 }, { -968, 10, -3 }, { -13025, 10, -4 }, { -2771, 10, -4 }, { 233, 10, -3 }, { -6207, 10, -4 }, { 4048, 10, -4 }, { 9624, 10, -4 }, { 27598, 10, -4 }, { 25417, 10, -4 }, { 25052, 10, -4 }, { 10582, 10, -4 }, { 3244, 10, -4 }, { -1812, 10, -4 }, { -22264, 10, -4 }, { -23633, 10, -4 }, { -20764, 10, -4 }, { -26263, 10, -4 }, { -7606, 10, -4 }, { -9805, 10, -4 }, { 6443, 10, -4 }, { -1397, 10, -4 }, { -7504, 10, -4 }, { 10633, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434A74600000001" }, { 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 { 860158, 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 { 55968, 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 { "10074138 170 18190461562924146217", "10930396 42 18197471030917876123", "11595378 159 18411989057344399188", "12104220 1 18408879668763755354", "12156800 1 17246345064347553301", "12788726 201 18263384549843130972", "13004483 165 18336837424348028057", "133893 2 17909555296160815715", "13692114 37 17760932844687715941", "13965767 371 17695096321503291528", "14114207 22 17834658771326785244", "14178342 30 18117847603413021198", "15297060 5 16410748169220023733", "17349148 13 18187651335989989666", "17899979 19 18120361318896412764", "17974551 9 16524154839124296738", "17980427 23 17988648561936120343", "21033648 29 17487925344719492499", "21304303 282 18051673466098903085", "2132832 1 18259990383450333060", "21344244 78 18336272326636223568", "23366157 5 17833838548784369709", "23559900 14 17980463883532035095", "238918 7 16602099158504423196", "3117164 225 17614274473663962010", "376196 1 17184191643672280137", "4058900 60 17255974883926677621", "445580 44 18411704265951459297", "469060 322 18343588472760450667", "46939830 39 16339433918257962373", "4938544 92 18194390097249376250", "9981440 41 17689715264215788937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59253, 10, -2 }, { 1059, 10, -2 }, { 631, 10, -2 }, { 204, 10, -2 }, { 1318, 10, -2 }, { 1175, 10, -2 }, { -1, 10, -2 }, { -1061, 10, -2 }, { 47, 10, -1 }, { -56, 10, -1 }, { -142, 10, -2 }, { -18, 10, -2 }, { 0, 10, 0 }, { -227, 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 { 1253847, 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 { 3354, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 43, 76, 98, 150, 125, 17, 124, 141, 149, 99, 3, 101, 110, 152, 107, 104, 122, 69, 25, 61, 140, 148, 53, 146, 136, 137, 93, 138, 68, 130, 143, 105, 67, 100, 46, 48, 132, 78, 144, 151, 44, 31, 90, 106, 49, 91, 127, 64, 42, 82, 92, 38, 81, 20, 135, 133, 70, 145, 8, 109, 85, 2, 113, 63, 121, 84, 120, 80, 118, 126, 18, 34, 116, 19, 86, 134, 103, 115, 96, 88, 47, 114, 117, 11, 30, 102, 89, 37, 97, 33, 75, 83, 57, 23, 79, 15, 66, 52, 9, 73, 131, 4, 50, 129, 71, 147, 27, 40, 123, 22, 59, 12, 72, 54, 32, 26, 128, 62, 39, 29, 108, 45, 21, 111, 35, 7, 139, 55, 74, 28, 16, 94, 65, 6, 56, 51, 24, 36, 14, 112, 5, 41, 58, 60, 87, 10, 13, 142, 95, 77 } } } } }, 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 -0.18", "10 -0.9", "11 -0.9", "12 0.91", "13 -0.14", "14 0.14", "15 0.28", "16 0.13", "17 -0.15", "18 0.08", "19 -0.18", "2 -0.34", "20 0.06", "21 -0.15", "22 0.66", "25 0.08", "26 0.98", "27 0.18", "28 -0.15", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "37 0.15", "39 0.15", "4 -0.34", "46 0.15", "47 0.15", "48 0.15", "5 -0.43", "6 -0.17", "7 -0.57", "8 -0.52", "9 -0.52" } }, { 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 { 1, 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "3 10 11 26 anion", "3 20 23 24 hydrophobe", "6 13 16 17 18 19 21 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 } } }