PC-Compounds ::= { { id { id cid 54783241 }, 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 }, element { o, o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 8, 9, 19, 25, 20, 26, 15, 24, 7, 15, 41, 21, 42, 10, 13, 11, 27, 28, 14, 15, 18, 29, 30, 16, 17, 21, 22, 31, 23, 32, 19, 33, 20, 34, 35, 36, 37, 24, 24, 38, 23, 39, 40, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -42304, 10, -4 }, { 48073, 10, -4 }, { 53204, 10, -4 }, { -19326, 10, -4 }, { 6333, 10, -3 }, { -11734, 10, -4 }, { 1416, 10, -4 }, { -45299, 10, -4 }, { -44572, 10, -4 }, { -35473, 10, -4 }, { -34706, 10, -4 }, { 23661, 10, -4 }, { -58389, 10, -4 }, { -38736, 10, -4 }, { -2146, 10, -3 }, { 29487, 10, -4 }, { 32089, 10, -4 }, { -36434, 10, -4 }, { 42524, 10, -4 }, { 45195, 10, -4 }, { 10567, 10, -4 }, { -61652, 10, -4 }, { -51825, 10, -4 }, { 51373, 10, -4 }, { 47478, 10, -4 }, { 53515, 10, -4 }, { -43261, 10, -4 }, { -54852, 10, -4 }, { -24462, 10, -4 }, { -35969, 10, -4 }, { -66174, 10, -4 }, { -31437, 10, -4 }, { 23343, 10, -4 }, { 276, 10, -2 }, { -46498, 10, -4 }, { -34799, 10, -4 }, { -29234, 10, -4 }, { 6251, 10, -4 }, { -7185, 10, -3 }, { -54385, 10, -4 }, { -13274, 10, -4 }, { 396, 10, -3 }, { 3711, 10, -3 }, { 52965, 10, -4 }, { 52189, 10, -4 }, { 57492, 10, -4 }, { 43575, 10, -4 }, { 60151, 10, -4 } }, y { { 10327, 10, -4 }, { -13265, 10, -4 }, { 10897, 10, -4 }, { -2504, 10, -4 }, { 447, 10, -4 }, { -1372, 10, -3 }, { -12512, 10, -4 }, { -737, 10, -4 }, { 23001, 10, -4 }, { -10128, 10, -4 }, { 33065, 10, -4 }, { -4601, 10, -4 }, { -2588, 10, -4 }, { -21371, 10, -4 }, { -8342, 10, -4 }, { -9852, 10, -4 }, { 245, 10, -3 }, { 46816, 10, -4 }, { -83, 10, -2 }, { 4221, 10, -4 }, { -6258, 10, -4 }, { -13833, 10, -4 }, { -23223, 10, -4 }, { -1078, 10, -4 }, { -3668, 10, -4 }, { 24756, 10, -4 }, { 22343, 10, -4 }, { 2616, 10, -3 }, { 2951, 10, -3 }, { 33685, 10, -4 }, { 4592, 10, -4 }, { -29043, 10, -4 }, { -15153, 10, -4 }, { 6299, 10, -4 }, { 5071, 10, -3 }, { 4648, 10, -3 }, { 53847, 10, -4 }, { -2297, 10, -4 }, { -15293, 10, -4 }, { -3201, 10, -3 }, { -18334, 10, -4 }, { -16905, 10, -4 }, { -1199, 10, -4 }, { 5437, 10, -4 }, { -7968, 10, -4 }, { 26695, 10, -4 }, { 29249, 10, -4 }, { 2957, 10, -3 } }, z { { -9948, 10, -4 }, { -21056, 10, -4 }, { 21695, 10, -4 }, { -14666, 10, -4 }, { -2132, 10, -4 }, { 4129, 10, -4 }, { 232, 10, -4 }, { -2572, 10, -4 }, { -3818, 10, -4 }, { 559, 10, -4 }, { -9539, 10, -4 }, { 5463, 10, -4 }, { 1878, 10, -4 }, { 8141, 10, -4 }, { -4069, 10, -4 }, { -6776, 10, -4 }, { 14985, 10, -4 }, { -3342, 10, -4 }, { -9461, 10, -4 }, { 12689, 10, -4 }, { 7964, 10, -4 }, { 9462, 10, -4 }, { 12593, 10, -4 }, { 169, 10, -4 }, { -31436, 10, -4 }, { 18855, 10, -4 }, { 7061, 10, -4 }, { -5931, 10, -4 }, { -7894, 10, -4 }, { -20413, 10, -4 }, { -552, 10, -4 }, { 10559, 10, -4 }, { -1397, 10, -3 }, { 241, 10, -2 }, { -518, 10, -3 }, { 7477, 10, -4 }, { -7645, 10, -4 }, { 17128, 10, -4 }, { 12899, 10, -4 }, { 18442, 10, -4 }, { 13026, 10, -4 }, { -8516, 10, -4 }, { -3398, 10, -3 }, { -28784, 10, -4 }, { -40326, 10, -4 }, { 8832, 10, -4 }, { 19887, 10, -4 }, { 26101, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0343ED0900000003" }, { 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 { 846679, 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 { 52287, 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 { "10670039 82 18187654556940447628", "10912923 1 16660364791888957107", "11059845 2 17466475959741129960", "11135609 149 16700343993275338382", "11135926 11 16415193512485958604", "12107183 9 17465083956598094587", "12236239 1 16370728157925289551", "12390115 104 18267029354328935313", "12403259 415 18273217495115162659", "12596602 18 17240755203219002217", "12616971 3 15791724204834800171", "12664476 115 18272652350591747936", "13073987 5 18260821579923287570", "13533116 47 15697730250506886198", "14341114 328 16877942732683227995", "15081414 286 17846781853579989896", "15183329 4 16415481549376430862", "15419008 47 18343025510249091153", "17844677 252 18408888451127330704", "19377110 9 16877940537949314451", "20645477 70 16988567892363471398", "21033648 29 18059561486870016665", "21033650 10 18116170907993427650", "22061861 79 17418098697748512726", "22956985 138 17104535832387970467", "2297311 6 18335150804103252895", "2303208 19 18200888343307059407", "29717793 49 14620525544957881114", "3882209 13 16549195087314459374", "46194498 28 17989213663847543556", "5104073 3 18115010914525563258", "5283173 99 18340200804515768096", "90127 26 18272930505537392631", "9849439 229 17758109303476138197" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49576, 10, -2 }, { 1804, 10, -2 }, { 334, 10, -2 }, { 196, 10, -2 }, { 527, 10, -2 }, { 548, 10, -2 }, { -82, 10, -2 }, { 79, 10, -2 }, { 169, 10, -2 }, { -656, 10, -2 }, { 15, 10, -2 }, { 43, 10, -1 }, { 12, 10, -2 }, { 42, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1037613, 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 { 2796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 3, 10, 23, 13, 22, 14, 19, 15, 8, 16, 7, 20, 21, 12, 11, 5, 2, 9, 18, 17, 6, 4, 24, 1 } } } } }, 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 { "32", "1 -0.36", "10 0.09", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "19 0.09", "2 -0.36", "20 0.09", "21 -0.05", "22 -0.15", "23 -0.15", "24 0.54", "25 0.28", "26 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.4", "5 -0.57", "6 -0.41", "7 -0.52", "8 0.08", "9 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 { 9, 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 { "10", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 12 16 17 19 20 24 rings", "6 8 10 13 14 22 23 rings" } } }, count { heavy-atom 26, 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 8 } } }