PC-Compounds ::= { { id { id cid 49782801 }, 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 }, element { o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 13, 9, 10, 11, 6, 13, 33, 13, 15, 36, 7, 8, 24, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 12, 14, 34, 35, 37, 38, 39, 18, 19, 17, 22, 23, 40, 20, 21, 20, 41, 21, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 66416, 10, -4 }, { -5438, 10, -4 }, { 44926, 10, -4 }, { 9803, 10, -4 }, { -12222, 10, -4 }, { 21433, 10, -4 }, { 27865, 10, -4 }, { 31612, 10, -4 }, { 35341, 10, -4 }, { 39094, 10, -4 }, { 58554, 10, -4 }, { 6372, 10, -3 }, { -3015, 10, -4 }, { 78487, 10, -4 }, { -26142, 10, -4 }, { -68282, 10, -4 }, { -53601, 10, -4 }, { -32176, 10, -4 }, { -33837, 10, -4 }, { -45905, 10, -4 }, { -47565, 10, -4 }, { -72488, 10, -4 }, { -76581, 10, -4 }, { 18001, 10, -4 }, { 35011, 10, -4 }, { 20334, 10, -4 }, { 26689, 10, -4 }, { 38935, 10, -4 }, { 28354, 10, -4 }, { 40181, 10, -4 }, { 46837, 10, -4 }, { 32333, 10, -4 }, { 11072, 10, -4 }, { 58381, 10, -4 }, { 62047, 10, -4 }, { -8556, 10, -4 }, { 80556, 10, -4 }, { 82259, 10, -4 }, { 84221, 10, -4 }, { -71055, 10, -4 }, { -26895, 10, -4 }, { -29257, 10, -4 }, { -50458, 10, -4 }, { -53366, 10, -4 }, { -66825, 10, -4 }, { -83132, 10, -4 }, { -70824, 10, -4 }, { -87267, 10, -4 }, { -73863, 10, -4 }, { -75079, 10, -4 } }, y { { 768, 10, -4 }, { -14424, 10, -4 }, { 229, 10, -3 }, { -7578, 10, -4 }, { -1737, 10, -4 }, { -13581, 10, -4 }, { -4038, 10, -4 }, { -18075, 10, -4 }, { 7444, 10, -4 }, { -6306, 10, -4 }, { 5232, 10, -4 }, { 14457, 10, -4 }, { -8471, 10, -4 }, { 1689, 10, -3 }, { -297, 10, -4 }, { 4053, 10, -4 }, { 2544, 10, -4 }, { -6012, 10, -4 }, { 6839, 10, -4 }, { -4592, 10, -4 }, { 826, 10, -3 }, { 18764, 10, -4 }, { -2429, 10, -4 }, { -22485, 10, -4 }, { -9721, 10, -4 }, { 32, 10, -4 }, { -23914, 10, -4 }, { -24683, 10, -4 }, { 13962, 10, -4 }, { 13558, 10, -4 }, { -1008, 10, -3 }, { -107, 10, -4 }, { -1864, 10, -4 }, { 24001, 10, -4 }, { 9881, 10, -4 }, { 2692, 10, -4 }, { 21516, 10, -4 }, { 23625, 10, -4 }, { 7575, 10, -4 }, { -112, 10, -3 }, { -11671, 10, -4 }, { 11342, 10, -4 }, { -9105, 10, -4 }, { 13859, 10, -4 }, { 23473, 10, -4 }, { 19436, 10, -4 }, { 24632, 10, -4 }, { -1972, 10, -4 }, { -12969, 10, -4 }, { 2594, 10, -4 } }, z { { 11699, 10, -4 }, { -13367, 10, -4 }, { 2999, 10, -4 }, { 2608, 10, -4 }, { 5182, 10, -4 }, { -3511, 10, -4 }, { -1364, 10, -3 }, { 7045, 10, -4 }, { -6847, 10, -4 }, { 13309, 10, -4 }, { 3305, 10, -4 }, { -7448, 10, -4 }, { -2895, 10, -4 }, { -5492, 10, -4 }, { 3135, 10, -4 }, { -3045, 10, -4 }, { -891, 10, -4 }, { -8068, 10, -4 }, { 12323, 10, -4 }, { -10081, 10, -4 }, { 1031, 10, -3 }, { -4829, 10, -4 }, { 8198, 10, -4 }, { -8925, 10, -4 }, { -19736, 10, -4 }, { -20488, 10, -4 }, { 1491, 10, -3 }, { 2225, 10, -4 }, { -1471, 10, -4 }, { -14479, 10, -4 }, { 20064, 10, -4 }, { 19306, 10, -4 }, { 10902, 10, -4 }, { -6922, 10, -4 }, { -17253, 10, -4 }, { 1357, 10, -3 }, { 4221, 10, -4 }, { -13256, 10, -4 }, { -6099, 10, -4 }, { -12332, 10, -4 }, { -15612, 10, -4 }, { 21094, 10, -4 }, { -18858, 10, -4 }, { 17594, 10, -4 }, { -12942, 10, -4 }, { -7328, 10, -4 }, { 4269, 10, -4 }, { 5831, 10, -4 }, { 9456, 10, -4 }, { 17815, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7A01100000001" }, { 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 { 481529, 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 { 40648, 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 17821731649598151931", "10162869 55 17822006571214723183", "106641 1 17313106388309735851", "10670039 82 16845301505393536736", "10693767 8 13038923088408129884", "10753850 27 9295292729385221758", "10968037 39 17561361782394355885", "11315181 36 18259983778718624009", "11524674 6 12179851598163343489", "11724838 91 18040717008373575871", "12236239 1 18412539912000365814", "125118 31 18335138640249604917", "12516196 113 17240483598293142461", "12596602 18 18113054917957801395", "12616971 3 13479143414383799235", "13073987 5 15791999031180621861", "13533116 47 17241042085375078378", "13685833 64 8358257046915078884", "13885169 127 10735888257228828179", "14123256 10 17203609289596040193", "14251752 14 9079122150363112859", "14251764 18 16009033890772252327", "14251764 46 15770058333158114308", "14341114 176 16587738742635316036", "15183329 4 14979966860823556598", "15348495 7 15719686445024312893", "1577012 14 18343013406677738358", "15840311 113 17894635894514877740", "15961568 22 18201726132449434928", "18335252 98 17988648519298099239", "20157964 124 18334577919336503698", "20281389 69 18342734113929327960", "20505436 4 18411132563551787334", "21130935 74 17240762827350475027", "21150785 3 14764342747780773169", "21298829 104 18341618079589387361", "21344244 246 12894812315543070524", "21521239 73 13830141585724992964", "220451 1 15697997410700003911", "221357 26 14333411142648238298", "22224240 67 16805603685296179882", "2297311 6 15267063640692558451", "23035841 295 8214142954029776021", "23522609 53 9150326656359121855", "23559900 14 16128080239689411211", "28498 318 9367353621994859059", "300161 21 18341891879332374495", "3472631 163 18130789005637783988", "34797466 226 15913328009202566809", "3545911 37 16845572015413529683", "406291 66 10879178795048250316", "4073 2 18259989287933453531", "4325135 7 17632296774258828533", "4340502 62 17676206861856714003", "445580 37 17275110509455117857", "465052 167 8934994888933429168", "5104073 3 16009573673772513572", "5283156 175 10159705689845922462", "5758199 1 18260266373901246058", "59682541 35 17603589663882024481", "59682541 52 17274835623511906742", "6438161 24 12175625049600766876" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44665, 10, -2 }, { 2337, 10, -2 }, { 151, 10, -2 }, { 123, 10, -2 }, { 111, 10, -2 }, { 18, 10, -2 }, { -1, 10, -2 }, { 1216, 10, -2 }, { -178, 10, -2 }, { -12, 10, -1 }, { 16, 10, -2 }, { -4, 10, -2 }, { -13, 10, -2 }, { -83, 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 { 91371, 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 { 2557, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 59, 74, 57, 34, 82, 42, 56, 55, 73, 78, 44, 45, 88, 49, 39, 85, 89, 64, 58, 43, 31, 70, 81, 33, 80, 36, 87, 51, 86, 37, 75, 23, 83, 61, 66, 20, 8, 41, 84, 72, 22, 4, 63, 53, 30, 24, 77, 48, 91, 12, 21, 92, 18, 76, 6, 69, 54, 25, 52, 90, 26, 60, 3, 65, 7, 50, 16, 46, 67, 71, 9, 29, 14, 19, 32, 40, 17, 79, 13, 38, 27, 68, 47, 5, 2, 10, 28, 15, 11, 35 } } } } }, 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 { "24", "1 -0.57", "10 0.3", "11 0.57", "12 0.06", "13 0.69", "15 0.12", "16 0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.66", "33 0.37", "36 0.37", "4 -0.73", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "6 0.3", "9 0.3" } }, { 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 { 82, 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 { "8", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 4 donor", "1 5 donor", "3 16 22 23 hydrophobe", "6 15 17 18 19 20 21 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 23, 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 } } }