PC-Compounds ::= { { id { id cid 57369175 }, 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 }, element { o, 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 }, isotope { { aid 21, value 2 }, { aid 22, value 2 }, { aid 30, value 2 }, { aid 31, value 2 }, { aid 32, value 2 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16 }, aid2 { 16, 3, 5, 8, 9, 4, 17, 18, 6, 19, 20, 7, 10, 7, 21, 22, 11, 23, 24, 25, 26, 27, 28, 12, 29, 30, 31, 32, 13, 33, 14, 15, 34, 35, 36, 16, 37, 38 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 29, right 12, rtop 13, rbottom 33, parity any, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 37, parity any, type planar } }, 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 }, conformers { { x { { -59213, 10, -4 }, { 23564, 10, -4 }, { 3796, 10, -3 }, { 39059, 10, -4 }, { 12936, 10, -4 }, { 29784, 10, -4 }, { 15945, 10, -4 }, { 23199, 10, -4 }, { 21088, 10, -4 }, { -551, 10, -4 }, { 635, 10, -3 }, { -11359, 10, -4 }, { -25188, 10, -4 }, { -27492, 10, -4 }, { -35944, 10, -4 }, { -50138, 10, -4 }, { 41034, 10, -4 }, { 45123, 10, -4 }, { 49384, 10, -4 }, { 36596, 10, -4 }, { 28976, 10, -4 }, { 34351, 10, -4 }, { 31795, 10, -4 }, { 23518, 10, -4 }, { 14257, 10, -4 }, { 28902, 10, -4 }, { 11504, 10, -4 }, { 20894, 10, -4 }, { -151, 10, -3 }, { 2319, 10, -4 }, { -1811, 10, -4 }, { 11616, 10, -4 }, { -1037, 10, -3 }, { -37687, 10, -4 }, { -24109, 10, -4 }, { -2174, 10, -3 }, { -34488, 10, -4 }, { -52493, 10, -4 } }, y { { -6406, 10, -4 }, { 1049, 10, -3 }, { 4721, 10, -4 }, { -8971, 10, -4 }, { -185, 10, -4 }, { -18796, 10, -4 }, { -13388, 10, -4 }, { 22512, 10, -4 }, { 1572, 10, -3 }, { 4823, 10, -4 }, { -24398, 10, -4 }, { -1498, 10, -4 }, { 2924, 10, -4 }, { 15764, 10, -4 }, { -3654, 10, -4 }, { 342, 10, -4 }, { 3861, 10, -4 }, { 1156, 10, -3 }, { -12598, 10, -4 }, { -8402, 10, -4 }, { -27761, 10, -4 }, { -21938, 10, -4 }, { 29125, 10, -4 }, { 1919, 10, -3 }, { 28693, 10, -4 }, { 2278, 10, -3 }, { 20991, 10, -4 }, { 7586, 10, -4 }, { 13828, 10, -4 }, { -2934, 10, -3 }, { -21032, 10, -4 }, { -32012, 10, -4 }, { -10349, 10, -4 }, { 19505, 10, -4 }, { 14589, 10, -4 }, { 23909, 10, -4 }, { -12916, 10, -4 }, { 9492, 10, -4 } }, z { { -6597, 10, -4 }, { -1242, 10, -4 }, { -384, 10, -4 }, { -6849, 10, -4 }, { 2278, 10, -4 }, { 143, 10, -4 }, { 3129, 10, -4 }, { 851, 10, -3 }, { -1558, 10, -3 }, { 4365, 10, -4 }, { 7018, 10, -4 }, { -238, 10, -4 }, { 1473, 10, -4 }, { 911, 10, -3 }, { -3282, 10, -4 }, { -1854, 10, -4 }, { 10133, 10, -4 }, { -5112, 10, -4 }, { -6224, 10, -4 }, { -17513, 10, -4 }, { -6131, 10, -4 }, { 9617, 10, -4 }, { 6876, 10, -4 }, { 18951, 10, -4 }, { 7165, 10, -4 }, { -18618, 10, -4 }, { -16324, 10, -4 }, { -22914, 10, -4 }, { 10311, 10, -4 }, { -1876, 10, -4 }, { 13461, 10, -4 }, { 12902, 10, -4 }, { -6476, 10, -4 }, { 9637, 10, -4 }, { 19475, 10, -4 }, { 4534, 10, -4 }, { -8808, 10, -4 }, { 3668, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B625700000001" }, { 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 { 418072, 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 { 20297, 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 { "10366900 7 18113625560002405601", "11471102 20 18407761426076232330", "11806522 49 18412544275903072002", "12236239 1 18131071515205571649", "13167823 11 18272647957346456855", "13836976 161 18407761447303474183", "13862211 1 18263645061807747610", "14251717 144 18335702723789165906", "14252887 29 9583528632748536260", "14576447 43 18341613681289168566", "15477762 27 18340488876720201750", "16945 1 18188227437485926056", "17802600 8 18410853248336445193", "17834072 33 18343016710066556623", "18186145 218 18113053822809582097", "18915474 69 18130499825410694623", "19422 9 18201442428542199803", "200 152 18342454833844234273", "20279233 1 16805327678065803987", "20369508 70 18202278117356117784", "20559304 39 18272647926622257320", "20645477 70 18412543189413840623", "21267235 1 18343310240367782959", "221490 88 18338523044034208875", "22289505 5 17968648324846030789", "2255824 54 18333455326517380170", "23402655 69 18410291385230977693", "23557571 272 16200157560148048353", "23558518 356 17537718081413014330", "23559900 14 18339921622956277513", "23590187 302 18412826880266277373", "23596394 208 17895464831043710591", "23598291 2 18198354974148208633", "2748010 2 18049458225162794482", "2871803 45 18408601444522840931", "29717793 49 17917709076823900813", "3060560 45 18260547818628816286", "312423 11 18200889408759109625", "3286 77 18342737403499944572", "33824 294 18334290968086541122", "42630746 31 18412820309324945778", "465052 167 17703790371004350711", "474 4 18114185284314269509", "4990 188 18130794446876038391", "522135 26 18411980260755530751", "5281201 14 18113335280585493981", "54040823 5 16988847202597075464", "58051976 378 18411421726012892783", "7364860 26 18343862225638715968", "9999458 23 17095241454007114294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3234, 10, -1 }, { 931, 10, -2 }, { 215, 10, -2 }, { 98, 10, -2 }, { 1389, 10, -2 }, { 25, 10, -2 }, { -15, 10, -2 }, { 83, 10, -2 }, { -212, 10, -2 }, { -186, 10, -2 }, { 41, 10, -2 }, { -24, 10, -2 }, { -31, 10, -2 }, { -45, 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 { 647507, 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 { 1912, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 5, 4, 2, 3 } } } } }, 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 { "16", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.14", "16 0.5", "2 0.14", "29 0.15", "33 0.15", "37 0.15", "38 0.06", "5 -0.14", "6 0.14", "7 -0.28" } }, { 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 { 38, 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 { "4", "1 1 acceptor", "1 14 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 5, covalent-unit 1, tautomers 1 } } }