PC-Compounds ::= { { id { id cid 60429824 }, 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 }, element { f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23 }, aid2 { 24, 24, 24, 15, 9, 10, 27, 15, 18, 35, 8, 9, 11, 10, 12, 14, 13, 15, 25, 26, 16, 28, 17, 29, 30, 31, 32, 17, 33, 34, 19, 20, 22, 36, 23, 37, 22, 23, 24, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { 66455, 10, -4 }, { 60583, 10, -4 }, { 68053, 10, -4 }, { -6155, 10, -4 }, { -48467, 10, -4 }, { 6638, 10, -4 }, { -3019, 10, -3 }, { -37393, 10, -4 }, { -37247, 10, -4 }, { -48816, 10, -4 }, { -17418, 10, -4 }, { -35287, 10, -4 }, { -58272, 10, -4 }, { -34479, 10, -4 }, { -5098, 10, -4 }, { -44662, 10, -4 }, { -5597, 10, -3 }, { 19892, 10, -4 }, { 22286, 10, -4 }, { 30562, 10, -4 }, { 46021, 10, -4 }, { 3535, 10, -3 }, { 43626, 10, -4 }, { 59989, 10, -4 }, { -17831, 10, -4 }, { -158, 10, -2 }, { -55507, 10, -4 }, { -26521, 10, -4 }, { -6708, 10, -3 }, { -24345, 10, -4 }, { -41447, 10, -4 }, { -35334, 10, -4 }, { -43088, 10, -4 }, { -63123, 10, -4 }, { 5753, 10, -4 }, { 14561, 10, -4 }, { 28835, 10, -4 }, { 37014, 10, -4 }, { 51875, 10, -4 } }, y { { -12274, 10, -4 }, { -13134, 10, -4 }, { 5434, 10, -4 }, { -1327, 10, -4 }, { 11528, 10, -4 }, { 9188, 10, -4 }, { 8904, 10, -4 }, { -3368, 10, -4 }, { 17866, 10, -4 }, { -1451, 10, -4 }, { 11568, 10, -4 }, { -15961, 10, -4 }, { -1154, 10, -3 }, { 31939, 10, -4 }, { 5627, 10, -4 }, { -26146, 10, -4 }, { -23947, 10, -4 }, { 5598, 10, -4 }, { -2433, 10, -4 }, { 10091, 10, -4 }, { -1477, 10, -4 }, { -597, 10, -3 }, { 6554, 10, -4 }, { -5269, 10, -4 }, { 7461, 10, -4 }, { 22367, 10, -4 }, { 15724, 10, -4 }, { -17842, 10, -4 }, { -9839, 10, -4 }, { 32992, 10, -4 }, { 3573, 10, -3 }, { 38301, 10, -4 }, { -35879, 10, -4 }, { -31999, 10, -4 }, { 15048, 10, -4 }, { -6295, 10, -4 }, { 16354, 10, -4 }, { -12234, 10, -4 }, { 10102, 10, -4 } }, z { { -5665, 10, -4 }, { 15252, 10, -4 }, { 6754, 10, -4 }, { 699, 10, -3 }, { 9294, 10, -4 }, { -9659, 10, -4 }, { -3025, 10, -4 }, { -3085, 10, -4 }, { 4668, 10, -4 }, { 4718, 10, -4 }, { -9968, 10, -4 }, { -9046, 10, -4 }, { 6867, 10, -4 }, { 8147, 10, -4 }, { -3062, 10, -4 }, { -6983, 10, -4 }, { 856, 10, -4 }, { -6232, 10, -4 }, { 4919, 10, -4 }, { -14012, 10, -4 }, { 509, 10, -4 }, { 829, 10, -3 }, { -1064, 10, -3 }, { 4115, 10, -4 }, { -20138, 10, -4 }, { -11037, 10, -4 }, { 15212, 10, -4 }, { -1518, 10, -3 }, { 12967, 10, -4 }, { 12157, 10, -4 }, { 15695, 10, -4 }, { -721, 10, -4 }, { -11554, 10, -4 }, { 2327, 10, -4 }, { -17932, 10, -4 }, { 11417, 10, -4 }, { -22727, 10, -4 }, { 17011, 10, -4 }, { -16761, 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 "039A160000000001" }, { 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 { 484878, 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 { 35613, 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 17418373623147789100", "10319926 262 18202273693539757880", "10595046 47 18408044035109159444", "10912923 1 18261120677013864772", "11315181 36 18408323298277965341", "11524674 6 16988844994905297751", "11545043 162 18131346406034484048", "12107183 9 17760366595781874593", "12166972 35 18335142007804710336", "12236239 1 18187368739614864549", "12516196 113 18261110786025792244", "12596602 18 18342737412596164840", "12616971 3 17967823746748841805", "13167823 11 18407762538346070679", "13288520 33 18333731330053714101", "13583140 156 17560792204557564037", "13668630 136 17022621991830734659", "13862211 1 17458058249522149186", "14211702 104 18334022695813444314", "14251751 18 18272369801767406314", "14251764 18 17967814968821885068", "14844126 61 18341896320903656099", "14849402 71 18338237201999515264", "15183329 4 17530685416232243442", "15188451 53 18342452681912787927", "15250474 111 18335982046950786447", "15326921 28 17978786810129757937", "15348495 7 17560795571896352746", "15716309 27 18333731320973266450", "15788980 27 17458344126175914564", "17349148 13 17676207978542480996", "17780758 139 18412542111582543573", "17844677 252 18272938236457842512", "17857418 61 18186799188338796638", "17913733 40 16343708716007601862", "18222031 100 16588020230196592964", "18927931 339 18343584053781993535", "19377110 9 18336548317135330564", "20028762 73 18260545632759897306", "21033648 29 16200145448530171289", "21130935 74 18336824200708168114", "21267235 1 18041005045901825294", "21315759 148 18130791140225993614", "21585481 151 18194959644458103218", "21709351 56 17458059352553551157", "220451 1 18262241028218144802", "22061861 79 15285355120036966186", "2303208 19 17274834540668353948", "23081809 10 17822016393688702636", "23402539 116 17676204658643713245", "23466295 7 15938402471301857995", "23522609 53 17825418244100676364", "23559900 14 18268140037082557569", "23569943 247 17606953994002877002", "314194 84 17313100805384994848", "351380 3 18113335323171247431", "3663271 9 18411417306960992128", "397830 11 17774147024595583034", "4015057 19 16878235258663824869", "4169191 19 13398041238249804530", "5104073 3 18201442522963422185", "5283156 175 18333169483859616331", "531348 171 17604137122077969149", "5364581 5 17488165187908238024", "559249 180 18333448742960100639", "67856867 119 18336266854848596580", "7495541 125 18272651289829855736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45626, 10, -2 }, { 1773, 10, -2 }, { 234, 10, -2 }, { 115, 10, -2 }, { 1884, 10, -2 }, { 36, 10, -2 }, { -6, 10, -2 }, { -747, 10, -2 }, { 374, 10, -2 }, { -453, 10, -2 }, { 18, 10, -2 }, { 64, 10, -2 }, { 6, 10, -2 }, { -163, 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 { 99985, 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 { 2488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 17, 22, 14, 13, 11, 8, 10, 15, 3, 16, 20, 24, 2, 26, 18, 19, 12, 25, 7, 5, 9, 4, 21, 6 } } } } }, 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 { "33", "1 -0.34", "10 -0.15", "11 0.24", "12 -0.15", "13 -0.15", "14 0.18", "15 0.57", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 1.16", "27 0.27", "28 0.15", "29 0.15", "3 -0.34", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 0.03", "6 -0.55", "7 -0.18", "9 -0.33" } }, { 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 { "7", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "5 5 7 8 9 10 rings", "6 18 19 20 21 22 23 rings", "6 8 10 12 13 16 17 rings" } } }, count { heavy-atom 24, 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 } } }