PC-Compounds ::= { { id { id cid 73776814 }, 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 { f, f, f, f, f, f, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 28, 28, 30, 30, 31 }, aid2 { 27, 27, 27, 29, 29, 29, 18, 16, 21, 10, 21, 45, 24, 46, 13, 17, 19, 20, 14, 15, 22, 23, 16, 18, 16, 32, 33, 18, 34, 35, 21, 24, 25, 26, 36, 37, 38, 39, 40, 41, 42, 43, 44, 27, 28, 29, 30, 47, 31, 48, 31, 49, 50 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 13, top 17, bottom 19, below 20, parity any, type tetrahedral } }, 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 { { -4443, 10, -3 }, { -36352, 10, -4 }, { -327, 10, -2 }, { -8017, 10, -4 }, { 1105, 10, -3 }, { -3541, 10, -4 }, { 1824, 10, -3 }, { 1175, 10, -3 }, { -972, 10, -3 }, { -21854, 10, -4 }, { -1449, 10, -4 }, { 4273, 10, -3 }, { 1351, 10, -3 }, { 33497, 10, -4 }, { 37092, 10, -4 }, { 18813, 10, -4 }, { -8633, 10, -4 }, { 22565, 10, -4 }, { -7915, 10, -4 }, { -2121, 10, -4 }, { -946, 10, -4 }, { 43892, 10, -4 }, { 5681, 10, -3 }, { -21302, 10, -4 }, { -822, 10, -3 }, { -1351, 10, -3 }, { -33691, 10, -4 }, { -14121, 10, -4 }, { -2295, 10, -4 }, { -19413, 10, -4 }, { -19718, 10, -4 }, { 34587, 10, -4 }, { 36715, 10, -4 }, { 42877, 10, -4 }, { 37711, 10, -4 }, { 2376, 10, -4 }, { 3286, 10, -4 }, { -12364, 10, -4 }, { 48028, 10, -4 }, { 3423, 10, -3 }, { 50539, 10, -4 }, { 56604, 10, -4 }, { 61067, 10, -4 }, { 63635, 10, -4 }, { -7857, 10, -4 }, { -30014, 10, -4 }, { -13532, 10, -4 }, { -14477, 10, -4 }, { -23769, 10, -4 }, { -24314, 10, -4 } }, y { { 18587, 10, -4 }, { -1573, 10, -4 }, { 9988, 10, -4 }, { 5394, 10, -4 }, { -4764, 10, -4 }, { -11717, 10, -4 }, { -20161, 10, -4 }, { 21276, 10, -4 }, { 31657, 10, -4 }, { 28073, 10, -4 }, { -49, 10, -4 }, { 3437, 10, -4 }, { 497, 10, -4 }, { 11207, 10, -4 }, { -10676, 10, -4 }, { 10525, 10, -4 }, { 11662, 10, -4 }, { -10709, 10, -4 }, { -13122, 10, -4 }, { 2098, 10, -4 }, { 21897, 10, -4 }, { 10564, 10, -4 }, { 2582, 10, -4 }, { 16388, 10, -4 }, { -16233, 10, -4 }, { -21893, 10, -4 }, { 10847, 10, -4 }, { -28116, 10, -4 }, { -6998, 10, -4 }, { -33777, 10, -4 }, { -36889, 10, -4 }, { 7442, 10, -4 }, { 2171, 10, -3 }, { -16126, 10, -4 }, { -16344, 10, -4 }, { 11709, 10, -4 }, { -561, 10, -3 }, { 2171, 10, -4 }, { 20643, 10, -4 }, { 11576, 10, -4 }, { 5046, 10, -4 }, { -2472, 10, -4 }, { 12562, 10, -4 }, { -3013, 10, -4 }, { 39473, 10, -4 }, { 34018, 10, -4 }, { -19985, 10, -4 }, { -3075, 10, -3 }, { -40614, 10, -4 }, { -46142, 10, -4 } }, z { { 5372, 10, -4 }, { 3495, 10, -4 }, { 21611, 10, -4 }, { -19972, 10, -4 }, { -18074, 10, -4 }, { -3262, 10, -3 }, { 15964, 10, -4 }, { -7561, 10, -4 }, { -9461, 10, -4 }, { -5268, 10, -4 }, { 8847, 10, -4 }, { 3395, 10, -4 }, { 4888, 10, -4 }, { -6121, 10, -4 }, { 5118, 10, -4 }, { -2522, 10, -4 }, { 2722, 10, -4 }, { 9362, 10, -4 }, { 3843, 10, -4 }, { 2419, 10, -3 }, { -5221, 10, -4 }, { 17026, 10, -4 }, { -2766, 10, -4 }, { 2093, 10, -4 }, { -975, 10, -3 }, { 13133, 10, -4 }, { 8148, 10, -4 }, { -14054, 10, -4 }, { -19882, 10, -4 }, { 8829, 10, -4 }, { -4765, 10, -4 }, { -16385, 10, -4 }, { -636, 10, -3 }, { 1268, 10, -3 }, { -4256, 10, -4 }, { 27034, 10, -4 }, { 29794, 10, -4 }, { 28027, 10, -4 }, { 1583, 10, -3 }, { 2207, 10, -3 }, { 23771, 10, -4 }, { -12488, 10, -4 }, { -4299, 10, -4 }, { 3731, 10, -4 }, { -15599, 10, -4 }, { -5604, 10, -4 }, { 23804, 10, -4 }, { -24588, 10, -4 }, { 16057, 10, -4 }, { -8113, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0465BEAE00000001" }, { 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 { 1172211, 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 { 47517, 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 { "10863032 1 18337959011901489906", "10906281 52 17971207928303519441", "10948715 1 17704072850243687872", "1100329 8 18262804093714053889", "11115154 58 17483364776736027127", "11578080 2 17558822025675839760", "12156800 1 18049196437757402863", "12422481 6 17913518936673829851", "12553582 1 17975703002109213842", "12788726 201 18267281231783994190", "131258 38 16737790377855991211", "13140716 1 18263925617139100696", "133893 2 17050761531085616989", "13583140 156 17846500391735860314", "14178342 30 18263626490241851490", "15131766 46 15431472596597392676", "16945 1 18113912545327412769", "1813 80 17910688879548211254", "19591789 44 18046907082997444874", "20691752 17 18194704595891944143", "21033648 29 18197763437114700408", "21041028 32 17975981182577035083", "22149856 69 16547004027482078443", "229495 10 16879329143825965923", "23227448 37 18409730694562476168", "23419403 2 13828698029303929111", "34934 24 18260266343546344544", "35225 105 17986932142327387627", "4340502 62 17845952727560600049", "469060 322 16515961574985413434", "484985 159 18261096505196632278", "6438718 38 18272366511896550878", "6669772 16 18198910201856329870", "70251023 43 17619335954608727615", "7471813 234 17765706215204910215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57351, 10, -2 }, { 676, 10, -2 }, { 352, 10, -2 }, { 203, 10, -2 }, { 775, 10, -2 }, { 87, 10, -2 }, { 54, 10, -2 }, { -103, 10, -2 }, { -191, 10, -2 }, { -38, 10, -1 }, { 4, 10, -1 }, { -46, 10, -2 }, { 47, 10, -2 }, { -66, 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 { 1292512, 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 { 3019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2 } } } } }, 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 -0.5", "11 0.42", "13 -0.12", "14 0.14", "15 0.06", "16 0.03", "17 -0.12", "18 0.49", "19 -0.14", "2 -0.34", "21 0.49", "24 -0.04", "25 -0.14", "26 -0.15", "27 1.16", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "4 -0.34", "45 0.4", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "6 -0.34", "7 -0.57", "8 -0.62", "9 -0.45" } }, { 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 { 42, 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 10 donor", "1 7 acceptor", "1 9 donor", "3 12 22 23 hydrophobe", "3 8 9 21 cation", "5 9 10 17 21 24 rings", "6 12 13 14 15 16 18 rings", "6 19 25 26 28 30 31 rings", "6 8 11 13 16 17 21 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }