PC-Compounds ::= { { id { id cid 16798674 }, 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 }, element { cl, o, o, o, o, 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, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 17, 27, 15, 21, 31, 18, 9, 12, 13, 15, 16, 34, 18, 19, 35, 10, 14, 13, 38, 39, 15, 32, 33, 14, 18, 17, 20, 22, 21, 23, 24, 36, 26, 25, 37, 28, 40, 25, 41, 42, 29, 43, 30, 44, 45, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 78715, 10, -4 }, { -6766, 10, -3 }, { -24153, 10, -4 }, { 53075, 10, -4 }, { 31541, 10, -4 }, { -6333, 10, -4 }, { -42073, 10, -4 }, { 3737, 10, -3 }, { -2227, 10, -4 }, { 10785, 10, -4 }, { 2226, 10, -4 }, { -20343, 10, -4 }, { 3903, 10, -4 }, { 14695, 10, -4 }, { -28798, 10, -4 }, { -52815, 10, -4 }, { -65469, 10, -4 }, { 28157, 10, -4 }, { 51303, 10, -4 }, { -50793, 10, -4 }, { 58872, 10, -4 }, { -761, 10, -2 }, { 57437, 10, -4 }, { -61425, 10, -4 }, { -74077, 10, -4 }, { 72574, 10, -4 }, { -7234, 10, -3 }, { 71139, 10, -4 }, { 78707, 10, -4 }, { -67487, 10, -4 }, { 61596, 10, -4 }, { -20879, 10, -4 }, { -23997, 10, -4 }, { -44346, 10, -4 }, { 33669, 10, -4 }, { -4134, 10, -3 }, { -86035, 10, -4 }, { -6746, 10, -4 }, { 9969, 10, -4 }, { 52195, 10, -4 }, { -59867, 10, -4 }, { -82358, 10, -4 }, { 79094, 10, -4 }, { -83292, 10, -4 }, { -68631, 10, -4 }, { 89393, 10, -4 }, { -71046, 10, -4 }, { -56545, 10, -4 }, { -70994, 10, -4 }, { 69189, 10, -4 }, { 65952, 10, -4 }, { 55332, 10, -4 } }, y { { -26779, 10, -4 }, { 8698, 10, -4 }, { -13811, 10, -4 }, { 24069, 10, -4 }, { -17034, 10, -4 }, { 1063, 10, -4 }, { -1904, 10, -4 }, { 3361, 10, -4 }, { 1261, 10, -3 }, { 11424, 10, -4 }, { -20118, 10, -4 }, { -644, 10, -4 }, { -7817, 10, -4 }, { -1027, 10, -4 }, { -635, 10, -3 }, { -4924, 10, -4 }, { 419, 10, -4 }, { -5721, 10, -4 }, { 1817, 10, -4 }, { -13374, 10, -4 }, { 12208, 10, -4 }, { -2688, 10, -4 }, { -1024, 10, -3 }, { -16483, 10, -4 }, { -1114, 10, -3 }, { 10541, 10, -4 }, { 21848, 10, -4 }, { -11906, 10, -4 }, { -1515, 10, -4 }, { 31309, 10, -4 }, { 34108, 10, -4 }, { -7264, 10, -4 }, { 9228, 10, -4 }, { 4268, 10, -4 }, { 12408, 10, -4 }, { -17924, 10, -4 }, { 1324, 10, -4 }, { -23625, 10, -4 }, { -26627, 10, -4 }, { -1872, 10, -3 }, { -23067, 10, -4 }, { -13578, 10, -4 }, { 18146, 10, -4 }, { 21766, 10, -4 }, { 25278, 10, -4 }, { -2684, 10, -4 }, { 28095, 10, -4 }, { 31358, 10, -4 }, { 41498, 10, -4 }, { 37332, 10, -4 }, { 30959, 10, -4 }, { 4284, 10, -3 } }, z { { 3772, 10, -4 }, { 8983, 10, -4 }, { -5175, 10, -4 }, { -10618, 10, -4 }, { 10004, 10, -4 }, { 10876, 10, -4 }, { 4347, 10, -4 }, { 292, 10, -4 }, { 5386, 10, -4 }, { 2982, 10, -4 }, { 17365, 10, -4 }, { 14618, 10, -4 }, { 12128, 10, -4 }, { 7054, 10, -4 }, { 3383, 10, -4 }, { -4055, 10, -4 }, { -1623, 10, -4 }, { 5923, 10, -4 }, { -1809, 10, -4 }, { -14967, 10, -4 }, { -7225, 10, -4 }, { -10104, 10, -4 }, { 1593, 10, -4 }, { -23446, 10, -4 }, { -21014, 10, -4 }, { -9239, 10, -4 }, { 607, 10, -3 }, { -423, 10, -4 }, { -5838, 10, -4 }, { 16846, 10, -4 }, { -16084, 10, -4 }, { 23309, 10, -4 }, { 17673, 10, -4 }, { 12115, 10, -4 }, { -2564, 10, -4 }, { -17547, 10, -4 }, { -8295, 10, -4 }, { 20551, 10, -4 }, { 18255, 10, -4 }, { 5744, 10, -4 }, { -31943, 10, -4 }, { -27605, 10, -4 }, { -13393, 10, -4 }, { 5854, 10, -4 }, { -367, 10, -3 }, { -7459, 10, -4 }, { 2669, 10, -3 }, { 1728, 10, -3 }, { 14979, 10, -4 }, { -8878, 10, -4 }, { -25628, 10, -4 }, { -18196, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "010053D200000002" }, { 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 { 937218, 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 { 55822, 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 { "10 15 14706922943638005107", "10299344 5 18342737412058003367", "10625338 86 14996289123485189948", "10835480 77 18042126612872637324", "11135926 11 18040435460704467531", "11386260 185 18260270772559889052", "12082328 90 18409169922463442083", "12120059 9 15338829824861534772", "13673619 4 15626505016524486227", "13685833 64 13398634965432088958", "13782708 43 13614252476640575105", "14068700 675 17704353285944185473", "14344974 204 15122363619789039685", "14598715 104 15719656732846482127", "15064981 194 17897469374085390862", "15183329 4 18334286570303695967", "15276724 80 18114176402596468309", "15419008 91 16558449925354949361", "18335252 114 18113894979480644164", "20105231 36 18201998889861308135", "2026 5 15410896280086849327", "20554085 129 15213011670456678296", "21033648 29 16226328244140973516", "21756936 100 14056999443264633819", "22224240 67 10375868580428639948", "23081809 10 18411974750650308403", "23522609 53 18341063930087110185", "23576562 1 17677892525426147079", "249057 25 18201731634950979016", "3004659 81 17917985114166383643", "4098825 35 18341612564650230943", "4107672 100 17917992759677616689", "44555599 121 18410302397332731976", "58902169 19 18412543232173181188", "5937810 71 17459456790059292173", "6328613 192 18408605885635316409", "9689198 14 15719390637741586302", "9953998 17 12901545724951100981" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58647, 10, -2 }, { 2942, 10, -2 }, { 27, 10, -1 }, { 169, 10, -2 }, { 29, 10, -2 }, { 191, 10, -2 }, { 45, 10, -2 }, { 239, 10, -2 }, { 1035, 10, -2 }, { -123, 10, -2 }, { 28, 10, -2 }, { 219, 10, -2 }, { -5, 10, -2 }, { -634, 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 { 124298, 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 { 3273, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 39, 5, 36, 53, 75, 59, 41, 78, 32, 35, 46, 47, 12, 37, 29, 38, 57, 62, 49, 73, 20, 76, 45, 30, 44, 42, 17, 61, 55, 48, 66, 7, 43, 25, 26, 74, 71, 21, 27, 31, 6, 14, 52, 60, 3, 65, 63, 40, 68, 24, 50, 10, 9, 19, 13, 23, 69, 56, 79, 28, 16, 34, 72, 1, 18, 8, 67, 77, 58, 4, 54, 70, 15, 22, 11, 33, 64, 51 } } } } }, 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 { "41", "1 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.12", "17 0.08", "18 0.72", "19 0.12", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.18", "29 -0.15", "3 -0.57", "31 0.28", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 16 17 20 22 24 25 rings", "6 19 21 23 26 28 29 rings" } } }, count { heavy-atom 31, 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 14 } } }