PC-Compounds ::= { { id { id cid 44241710 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { f, f, f, f, f, f, f, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 39, 40, 40 }, aid2 { 41, 41, 41, 42, 42, 42, 43, 15, 52, 18, 54, 25, 14, 17, 19, 19, 24, 23, 25, 30, 15, 18, 44, 16, 45, 17, 46, 47, 48, 49, 50, 51, 20, 21, 53, 23, 27, 25, 26, 28, 29, 24, 55, 31, 32, 33, 34, 56, 57, 58, 59, 60, 61, 62, 63, 64, 35, 65, 36, 66, 38, 39, 40, 67, 37, 42, 37, 41, 68, 43, 69, 70, 71, 72, 43, 73 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 18, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 16, bottom 14, below 45, parity counterclockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 5466, 10, -3 }, { 53382, 10, -4 }, { 68845, 10, -4 }, { 30702, 10, -4 }, { 52005, 10, -4 }, { 37819, 10, -4 }, { 2197, 10, -3 }, { -75241, 10, -4 }, { -63166, 10, -4 }, { -3804, 10, -4 }, { -54501, 10, -4 }, { -38937, 10, -4 }, { -1787, 10, -4 }, { -66115, 10, -4 }, { -7669, 10, -3 }, { -73442, 10, -4 }, { -58179, 10, -4 }, { -70739, 10, -4 }, { -41399, 10, -4 }, { -31553, 10, -4 }, { -18329, 10, -4 }, { 17695, 10, -4 }, { -15397, 10, -4 }, { -25965, 10, -4 }, { 3111, 10, -4 }, { 28239, 10, -4 }, { -7846, 10, -4 }, { 206, 10, -2 }, { 18388, 10, -4 }, { 6128, 10, -4 }, { 29213, 10, -4 }, { 36851, 10, -4 }, { -1772, 10, -4 }, { -3851, 10, -4 }, { 38795, 10, -4 }, { 46435, 10, -4 }, { 47408, 10, -4 }, { 8295, 10, -4 }, { -5796, 10, -4 }, { 6214, 10, -4 }, { 55645, 10, -4 }, { 39829, 10, -4 }, { 12287, 10, -4 }, { -63653, 10, -4 }, { -86982, 10, -4 }, { -77093, 10, -4 }, { -77691, 10, -4 }, { -54945, 10, -4 }, { -54013, 10, -4 }, { -69483, 10, -4 }, { -81247, 10, -4 }, { -77033, 10, -4 }, { -33646, 10, -4 }, { -66307, 10, -4 }, { -24376, 10, -4 }, { 18842, 10, -4 }, { 14121, 10, -4 }, { 30979, 10, -4 }, { 9774, 10, -4 }, { 18729, 10, -4 }, { 27372, 10, -4 }, { 13478, 10, -4 }, { -502, 10, -4 }, { 11007, 10, -4 }, { 22391, 10, -4 }, { 36378, 10, -4 }, { -8571, 10, -4 }, { 54875, 10, -4 }, { 13116, 10, -4 }, { -16345, 10, -4 }, { -4047, 10, -4 }, { -7, 10, -4 }, { 9306, 10, -4 } }, y { { 1911, 10, -4 }, { -19741, 10, -4 }, { -8921, 10, -4 }, { 16228, 10, -4 }, { 17795, 10, -4 }, { 28612, 10, -4 }, { 40531, 10, -4 }, { 8852, 10, -4 }, { -26044, 10, -4 }, { -22365, 10, -4 }, { 2673, 10, -4 }, { -14849, 10, -4 }, { -15107, 10, -4 }, { -5479, 10, -4 }, { 5061, 10, -4 }, { 16871, 10, -4 }, { 1667, 10, -3 }, { -14078, 10, -4 }, { -174, 10, -3 }, { 7697, 10, -4 }, { 3404, 10, -4 }, { -26794, 10, -4 }, { -10005, 10, -4 }, { -18649, 10, -4 }, { -21236, 10, -4 }, { -15955, 10, -4 }, { 13095, 10, -4 }, { -32038, 10, -4 }, { -39243, 10, -4 }, { -13601, 10, -4 }, { -4969, 10, -4 }, { -17091, 10, -4 }, { 20034, 10, -4 }, { 15427, 10, -4 }, { 4885, 10, -4 }, { -7239, 10, -4 }, { 375, 10, -3 }, { 29307, 10, -4 }, { 17808, 10, -4 }, { 24702, 10, -4 }, { -8449, 10, -4 }, { 16638, 10, -4 }, { 31641, 10, -4 }, { -11674, 10, -4 }, { 1597, 10, -4 }, { 26435, 10, -4 }, { 15254, 10, -4 }, { 20331, 10, -4 }, { 23056, 10, -4 }, { -9016, 10, -4 }, { -16924, 10, -4 }, { 97, 10, -3 }, { 18198, 10, -4 }, { -31373, 10, -4 }, { -29255, 10, -4 }, { -24523, 10, -4 }, { -40554, 10, -4 }, { -35455, 10, -4 }, { -4579, 10, -3 }, { -37593, 10, -4 }, { -45138, 10, -4 }, { -5648, 10, -4 }, { -11206, 10, -4 }, { -22754, 10, -4 }, { -3921, 10, -4 }, { -2556, 10, -3 }, { 10255, 10, -4 }, { 11435, 10, -4 }, { 34823, 10, -4 }, { 20322, 10, -4 }, { 7424, 10, -4 }, { 24089, 10, -4 }, { 26542, 10, -4 } }, z { { -27273, 10, -4 }, { -2575, 10, -3 }, { -14951, 10, -4 }, { 31959, 10, -4 }, { 27897, 10, -4 }, { 15565, 10, -4 }, { -15462, 10, -4 }, { 19136, 10, -4 }, { -10099, 10, -4 }, { 19117, 10, -4 }, { -2142, 10, -4 }, { -107, 10, -4 }, { -2815, 10, -4 }, { 1757, 10, -4 }, { 5469, 10, -4 }, { -3563, 10, -4 }, { -4414, 10, -4 }, { -10002, 10, -4 }, { -2312, 10, -4 }, { -476, 10, -3 }, { -4957, 10, -4 }, { 9148, 10, -4 }, { -2732, 10, -4 }, { -374, 10, -4 }, { 8896, 10, -4 }, { 6534, 10, -4 }, { -7497, 10, -4 }, { 23504, 10, -4 }, { -21, 10, -4 }, { -15099, 10, -4 }, { 15073, 10, -4 }, { -4381, 10, -4 }, { 2969, 10, -4 }, { -20657, 10, -4 }, { 12695, 10, -4 }, { -6757, 10, -4 }, { 178, 10, -3 }, { 274, 10, -4 }, { 17196, 10, -4 }, { -23353, 10, -4 }, { -18427, 10, -4 }, { 2182, 10, -3 }, { -12886, 10, -4 }, { 10472, 10, -4 }, { 4109, 10, -4 }, { 298, 10, -4 }, { -1354, 10, -3 }, { -1422, 10, -3 }, { 3469, 10, -4 }, { -19632, 10, -4 }, { -8844, 10, -4 }, { 24541, 10, -4 }, { -6498, 10, -4 }, { -17601, 10, -4 }, { 1327, 10, -4 }, { 31285, 10, -4 }, { 25946, 10, -4 }, { 24501, 10, -4 }, { 1815, 10, -4 }, { -10746, 10, -4 }, { 2252, 10, -4 }, { -13825, 10, -4 }, { -23468, 10, -4 }, { -1807, 10, -3 }, { 23461, 10, -4 }, { -11126, 10, -4 }, { -28978, 10, -4 }, { -76, 10, -4 }, { 8297, 10, -4 }, { 18693, 10, -4 }, { 20168, 10, -4 }, { 24062, 10, -4 }, { -33599, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A3132E00000001" }, { 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 { 1582334, 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 { 55821, 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 { "10165383 225 18409449177084472382", "10581848 31 18187363178118182501", "11513181 2 17982172524532657470", "11828532 37 18339651126248869518", "12107698 1 17203331066242044536", "12128747 34 18201709666188082593", "12156800 1 12186055334814027424", "12422481 6 18187628216228319593", "1361 2 18186240653754531244", "14020679 6 17458347464019690307", "14068700 675 18412830161616543124", "14114211 68 17968955097481223418", "14849402 71 18041574598085345661", "14955137 171 18131633391860300381", "15001296 14 17969223506671495805", "15264996 19 17912664414255012152", "15324884 4 18124049072664748370", "15439362 3 17971487435773837300", "15840311 113 18060700594207885361", "15927050 60 17903647611220229902", "15968369 153 17907295808335331755", "16728300 4 13396960259236683516", "17492 54 17531257175062900788", "19315092 285 15431422946274401184", "21033648 29 18341607178903809738", "23559900 14 18413112770437759269", "24771293 8 18337661022702095385", "3411729 13 18342728642045963105", "394071 54 18411132528990783489", "4093350 32 17418373605783199660", "513532 50 18343864416114540342", "5265222 85 17109337425046674924", "86090 222 18410288129688102234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80145, 10, -2 }, { 1697, 10, -2 }, { 403, 10, -2 }, { 24, 10, -1 }, { 2681, 10, -2 }, { 24, 10, -2 }, { -56, 10, -2 }, { -83, 10, -2 }, { 135, 10, -2 }, { -247, 10, -2 }, { -3, 10, -2 }, { -41, 10, -1 }, { 74, 10, -2 }, { 54, 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 { 174204, 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 { 4422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 8, 21, 51, 63, 46, 55, 68, 65, 57, 40, 23, 45, 48, 43, 15, 41, 61, 62, 37, 36, 66, 67, 53, 7, 56, 25, 26, 59, 52, 30, 29, 12, 33, 42, 24, 14, 22, 58, 35, 31, 19, 20, 50, 3, 16, 39, 49, 44, 64, 54, 60, 18, 34, 11, 32, 17, 38, 2, 10, 6, 27, 5, 9, 28, 4, 13 } } } } }, 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 { "48", "1 -0.34", "10 -0.57", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.37", "15 0.28", "17 0.37", "18 0.28", "19 0.41", "2 -0.34", "20 -0.15", "22 0.2", "23 0.12", "24 0.16", "25 0.57", "26 -0.14", "3 -0.34", "30 0.3", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.14", "36 -0.14", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.34", "40 -0.15", "41 1.16", "42 1.16", "43 0.19", "5 -0.34", "52 0.4", "53 0.15", "54 0.4", "55 0.15", "6 -0.34", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.19", "73 0.15", "8 -0.68", "9 -0.68" } }, { 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 { 1, 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 { "11", "1 10 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "3 11 12 19 cation", "3 22 28 29 hydrophobe", "5 11 14 15 16 17 rings", "6 12 19 20 21 23 24 rings", "6 26 31 32 35 36 37 rings", "6 27 33 34 38 40 43 rings" } } }, count { heavy-atom 43, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }