PC-Compounds ::= { { id { id cid 70576039 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 21, 21, 23 }, aid2 { 6, 13, 12, 14, 22, 44, 18, 23, 45, 7, 8, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 15, 20, 21, 17, 19, 16, 17, 18, 23, 18, 22, 35, 22, 42, 36, 37, 38, 39, 40, 41, 43 }, order { single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 12, lbottom 18, right 23, rtop 5, rbottom 43, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -26206, 10, -4 }, { 13797, 10, -4 }, { 13359, 10, -4 }, { 35125, 10, -4 }, { 5646, 10, -3 }, { -34766, 10, -4 }, { -41834, 10, -4 }, { -44758, 10, -4 }, { -51867, 10, -4 }, { -54791, 10, -4 }, { -61838, 10, -4 }, { 25957, 10, -4 }, { -12903, 10, -4 }, { 7703, 10, -4 }, { 35215, 10, -4 }, { 14382, 10, -4 }, { -5922, 10, -4 }, { 28908, 10, -4 }, { -6259, 10, -4 }, { 22313, 10, -4 }, { 32, 10, -1 }, { 7394, 10, -4 }, { 48529, 10, -4 }, { -29004, 10, -4 }, { -46952, 10, -4 }, { -34493, 10, -4 }, { -39401, 10, -4 }, { -50051, 10, -4 }, { -46502, 10, -4 }, { -57252, 10, -4 }, { -62215, 10, -4 }, { -49602, 10, -4 }, { -68436, 10, -4 }, { -68202, 10, -4 }, { -11003, 10, -4 }, { 15149, 10, -4 }, { 17499, 10, -4 }, { 3117, 10, -3 }, { 24651, 10, -4 }, { 40831, 10, -4 }, { 34788, 10, -4 }, { -11733, 10, -4 }, { 54503, 10, -4 }, { 22503, 10, -4 }, { 51117, 10, -4 } }, y { { -8989, 10, -4 }, { 16005, 10, -4 }, { -31726, 10, -4 }, { -17863, 10, -4 }, { -4884, 10, -4 }, { -896, 10, -4 }, { 9375, 10, -4 }, { -9768, 10, -4 }, { 17661, 10, -4 }, { -1484, 10, -4 }, { 8796, 10, -4 }, { 17809, 10, -4 }, { -8633, 10, -4 }, { 3826, 10, -4 }, { 5864, 10, -4 }, { -7885, 10, -4 }, { 3415, 10, -4 }, { -7612, 10, -4 }, { -20308, 10, -4 }, { 20332, 10, -4 }, { 30797, 10, -4 }, { -19981, 10, -4 }, { 615, 10, -3 }, { 4548, 10, -4 }, { 423, 10, -3 }, { 15978, 10, -4 }, { -16617, 10, -4 }, { -16162, 10, -4 }, { 23952, 10, -4 }, { 24411, 10, -4 }, { -8102, 10, -4 }, { 367, 10, -3 }, { 15021, 10, -4 }, { 3599, 10, -4 }, { 12548, 10, -4 }, { 28586, 10, -4 }, { 11623, 10, -4 }, { 22794, 10, -4 }, { 38936, 10, -4 }, { 34067, 10, -4 }, { 29555, 10, -4 }, { -29683, 10, -4 }, { 15131, 10, -4 }, { -3019, 10, -3 }, { -12956, 10, -4 } }, z { { 9345, 10, -4 }, { 5266, 10, -4 }, { -3588, 10, -4 }, { -4214, 10, -4 }, { 1621, 10, -4 }, { 1351, 10, -4 }, { 10184, 10, -4 }, { -6064, 10, -4 }, { 2228, 10, -4 }, { -14021, 10, -4 }, { -5201, 10, -4 }, { -2316, 10, -4 }, { 6484, 10, -4 }, { 4239, 10, -4 }, { -1059, 10, -4 }, { 701, 10, -4 }, { 7274, 10, -4 }, { -1764, 10, -4 }, { 2766, 10, -4 }, { -17071, 10, -4 }, { 3345, 10, -4 }, { -89, 10, -4 }, { 582, 10, -4 }, { -6275, 10, -4 }, { 18422, 10, -4 }, { 14941, 10, -4 }, { -12748, 10, -4 }, { 1121, 10, -4 }, { -4981, 10, -4 }, { 8974, 10, -4 }, { -18621, 10, -4 }, { -22196, 10, -4 }, { -11348, 10, -4 }, { 2068, 10, -4 }, { 10255, 10, -4 }, { -17939, 10, -4 }, { -21659, 10, -4 }, { -23034, 10, -4 }, { 3082, 10, -4 }, { -2247, 10, -4 }, { 13879, 10, -4 }, { 2148, 10, -4 }, { 1102, 10, -4 }, { -6412, 10, -4 }, { 1979, 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 "0434E7A700000001" }, { 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 { 706218, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17762340210691476266", "10693767 8 17916308247334188662", "11089746 13 18334852827065307289", "11471102 20 18411420587709357402", "11552529 35 12108084313644021473", "12011746 2 18411427207018728326", "12236239 1 17704069590379191623", "12403259 415 18263652920953691033", "12730499 353 18334018281283006627", "12769317 202 18337380561680324065", "13140716 1 18337118985244969682", "13402501 40 18041274379412510405", "13836976 161 18411420617710818726", "14528608 73 18413386553534081471", "14848178 96 18335984259206979873", "15003188 100 18334008419847807757", "15099037 51 18409731772498832706", "15183329 4 18408885122469835724", "1601671 61 18334296453102422428", "18335252 98 18409169923107104707", "18681886 176 18201430402670876442", "200 152 17989204837462689131", "20612939 158 18410857638124986805", "20715895 44 18409445882032283633", "21033648 144 18114735053308413453", "21033648 29 16805307899936779845", "21033650 10 17201670816015441793", "21054139 6 18130213943745011695", "21298829 104 18342178829991785888", "21503847 285 16371007450836814868", "21709351 56 18411416224291428415", "221357 26 18412538787383695973", "22393880 68 18130783495110360167", "22950370 63 8790616917510105825", "231179 274 17676202464221171955", "23402539 116 18272367572690169345", "23402655 69 18343581824556809943", "23557571 272 17458637743726790939", "23559900 14 18411419496946218834", "2838139 119 18408599262822262749", "3060560 45 18412547596076692630", "335352 9 18410858768181440342", "350125 39 18407761434856655796", "3545911 37 18408886239973391273", "4017518 198 17775573040271172294", "4072396 5 18335973191281831002", "4280585 95 17269773316462933759", "474 4 18260830406249547555", "495365 180 18272080651758198864", "5104073 3 18262240031147527105", "543358 83 18269278976071825747", "59755656 215 18337111172467161028", "6328613 192 18115597075215845012", "633830 44 17168703175463723952", "8272917 22 18341335496262668495" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44398, 10, -2 }, { 1244, 10, -2 }, { 271, 10, -2 }, { 102, 10, -2 }, { 1187, 10, -2 }, { 7, 10, -2 }, { -24, 10, -2 }, { -435, 10, -2 }, { -21, 10, -1 }, { -212, 10, -2 }, { -19, 10, -2 }, { 58, 10, -2 }, { -28, 10, -2 }, { -23, 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 { 954581, 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 { 2436, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 42, 27, 43, 39, 35, 23, 18, 45, 2, 8, 38, 4, 44, 30, 32, 41, 7, 6, 31, 21, 25, 28, 26, 24, 3, 34, 22, 17, 5, 37, 36, 19, 12, 16, 33, 14, 20, 10, 40, 11, 15, 13, 9 } } } } }, 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 { "21", "1 -0.36", "12 0.42", "13 0.08", "14 0.08", "15 -0.12", "16 0.09", "17 -0.15", "18 0.47", "19 -0.15", "2 -0.36", "22 0.08", "23 -0.07", "3 -0.53", "35 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.45", "45 0.45", "5 -0.53", "6 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 { 36, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 12 20 21 hydrophobe", "6 13 14 16 17 19 22 rings", "6 2 12 14 15 16 18 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 14 } } }