PC-Compounds ::= { { id { id cid 51743376 }, 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 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 9, 15, 20, 32, 7, 9, 13, 14, 15, 43, 8, 9, 10, 33, 12, 15, 34, 11, 35, 36, 18, 37, 38, 16, 39, 40, 17, 19, 20, 41, 42, 21, 22, 23, 25, 44, 45, 24, 28, 46, 47, 48, 26, 49, 29, 50, 51, 52, 53, 54, 55, 56, 57, 58, 27, 59, 60, 61, 62, 27, 63, 30, 64, 65, 66, 31, 67, 68, 69, 70, 32, 71, 72 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 8, top 10, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 15, bottom 12, below 34, 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 }, conformers { { x { { -3559, 10, -4 }, { 11635, 10, -4 }, { -2042, 10, -4 }, { -5316, 10, -4 }, { 30324, 10, -4 }, { -25577, 10, -4 }, { 8828, 10, -4 }, { -33555, 10, -4 }, { -10559, 10, -4 }, { -28586, 10, -4 }, { -48363, 10, -4 }, { 13479, 10, -4 }, { -13564, 10, -4 }, { 40134, 10, -4 }, { 16785, 10, -4 }, { -55317, 10, -4 }, { 12274, 10, -4 }, { -21268, 10, -4 }, { 19049, 10, -4 }, { -13981, 10, -4 }, { 54011, 10, -4 }, { 36585, 10, -4 }, { 40086, 10, -4 }, { 16642, 10, -4 }, { -69912, 10, -4 }, { 23415, 10, -4 }, { 22211, 10, -4 }, { 6342, 10, -4 }, { -24215, 10, -4 }, { 26874, 10, -4 }, { -18178, 10, -4 }, { -4683, 10, -4 }, { -28989, 10, -4 }, { 1075, 10, -3 }, { -32725, 10, -4 }, { -28894, 10, -4 }, { -2578, 10, -3 }, { -39347, 10, -4 }, { -49174, 10, -4 }, { -53436, 10, -4 }, { -2371, 10, -3 }, { -9595, 10, -4 }, { 33533, 10, -4 }, { -50207, 10, -4 }, { -54718, 10, -4 }, { -23583, 10, -4 }, { -24381, 10, -4 }, { -10423, 10, -4 }, { 20266, 10, -4 }, { 61737, 10, -4 }, { 54305, 10, -4 }, { 56715, 10, -4 }, { 44425, 10, -4 }, { 35562, 10, -4 }, { 2724, 10, -3 }, { 48044, 10, -4 }, { 41792, 10, -4 }, { 30697, 10, -4 }, { 15695, 10, -4 }, { -70833, 10, -4 }, { -74687, 10, -4 }, { -75399, 10, -4 }, { 27731, 10, -4 }, { -445, 10, -3 }, { 11071, 10, -4 }, { 7802, 10, -4 }, { -3472, 10, -3 }, { 18599, 10, -4 }, { 30762, 10, -4 }, { 34981, 10, -4 }, { -23049, 10, -4 }, { 3907, 10, -4 } }, y { { -6159, 10, -4 }, { 16035, 10, -4 }, { 28211, 10, -4 }, { 1616, 10, -4 }, { 9489, 10, -4 }, { 552, 10, -4 }, { 166, 10, -4 }, { -12075, 10, -4 }, { -1734, 10, -4 }, { 472, 10, -3 }, { -9613, 10, -4 }, { -1415, 10, -3 }, { 685, 10, -3 }, { 17185, 10, -4 }, { 9556, 10, -4 }, { -2257, 10, -3 }, { -23101, 10, -4 }, { 17479, 10, -4 }, { -18368, 10, -4 }, { 21858, 10, -4 }, { 14745, 10, -4 }, { 32058, 10, -4 }, { 1281, 10, -3 }, { -36269, 10, -4 }, { -20166, 10, -4 }, { -31538, 10, -4 }, { -40488, 10, -4 }, { -18814, 10, -4 }, { 30985, 10, -4 }, { -54569, 10, -4 }, { 43765, 10, -4 }, { 41537, 10, -4 }, { 8929, 10, -4 }, { 389, 10, -3 }, { -19544, 10, -4 }, { -16686, 10, -4 }, { -3304, 10, -4 }, { 6382, 10, -4 }, { -2202, 10, -4 }, { -5454, 10, -4 }, { 2825, 10, -4 }, { 3547, 10, -4 }, { 3905, 10, -4 }, { -26879, 10, -4 }, { -2993, 10, -3 }, { 2566, 10, -3 }, { 20554, 10, -4 }, { 1611, 10, -3 }, { -11797, 10, -4 }, { 20423, 10, -4 }, { 17705, 10, -4 }, { 413, 10, -3 }, { 38231, 10, -4 }, { 3518, 10, -3 }, { 34599, 10, -4 }, { 17883, 10, -4 }, { 2018, 10, -4 }, { 15079, 10, -4 }, { -43296, 10, -4 }, { -13093, 10, -4 }, { -29551, 10, -4 }, { -16137, 10, -4 }, { -34706, 10, -4 }, { -17419, 10, -4 }, { -9766, 10, -4 }, { -26494, 10, -4 }, { 28732, 10, -4 }, { -60923, 10, -4 }, { -58491, 10, -4 }, { -55282, 10, -4 }, { 53395, 10, -4 }, { 48016, 10, -4 } }, z { { 1829, 10, -3 }, { 1139, 10, -3 }, { -15637, 10, -4 }, { -3416, 10, -4 }, { -751, 10, -4 }, { 1148, 10, -3 }, { -6689, 10, -4 }, { 7514, 10, -4 }, { 9112, 10, -4 }, { 26031, 10, -4 }, { 4346, 10, -4 }, { -5364, 10, -4 }, { -14288, 10, -4 }, { 6555, 10, -4 }, { 2299, 10, -4 }, { 114, 10, -4 }, { -15993, 10, -4 }, { 30044, 10, -4 }, { 6709, 10, -4 }, { -14301, 10, -4 }, { 516, 10, -4 }, { 5561, 10, -4 }, { 21248, 10, -4 }, { -1455, 10, -3 }, { -3404, 10, -4 }, { 8152, 10, -4 }, { -2478, 10, -4 }, { -29012, 10, -4 }, { -13215, 10, -4 }, { -928, 10, -4 }, { -13933, 10, -4 }, { -15403, 10, -4 }, { 5364, 10, -4 }, { -16814, 10, -4 }, { 15519, 10, -4 }, { -1292, 10, -4 }, { 3296, 10, -3 }, { 27265, 10, -4 }, { -3696, 10, -4 }, { 1312, 10, -3 }, { -13828, 10, -4 }, { -23932, 10, -4 }, { -8612, 10, -4 }, { -8576, 10, -4 }, { 8215, 10, -4 }, { 23148, 10, -4 }, { 4008, 10, -3 }, { 30254, 10, -4 }, { 15259, 10, -4 }, { 5816, 10, -4 }, { -10035, 10, -4 }, { 987, 10, -4 }, { 10102, 10, -4 }, { -4901, 10, -4 }, { 10653, 10, -4 }, { 2683, 10, -3 }, { 22156, 10, -4 }, { 26384, 10, -4 }, { -22796, 10, -4 }, { -11708, 10, -4 }, { -6389, 10, -4 }, { 5169, 10, -4 }, { 1761, 10, -3 }, { -28006, 10, -4 }, { -32924, 10, -4 }, { -36702, 10, -4 }, { -12052, 10, -4 }, { 238, 10, -3 }, { -10388, 10, -4 }, { 6403, 10, -4 }, { -13434, 10, -4 }, { -16362, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03158A9000000001" }, { 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 { 761978, 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 { 50751, 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 { "10906281 52 17823432637532275717", "11578080 2 17682990720310144652", "12608794 3 17695074293128097049", "13149001 5 17686619039703716212", "133893 2 17843392991291901320", "140371 6 18188499094104334985", "14856354 85 17459190854221848192", "15775530 1 18192713345505064908", "16728300 4 17753012126398091458", "18365409 1 17553480688789047047", "20600515 1 16323656080901562648", "20775438 99 17905007436811201205", "229495 10 18271791402953797375", "22956985 138 18337671902403480082", "23419403 2 17905346038873887904", "23559900 14 17324366212667030526", "25222932 49 16557623235331427007", "255183 313 17982990517985850296", "3380486 77 16515684476490401129", "469060 322 18051382331297495431", "5171179 24 18193837050757582642", "6004065 56 18044369659701294067", "621550 34 18411133653776238575", "70251023 43 18189624839213481579", "7399639 24 18411407428050894668", "9981440 41 18051094130803698912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63097, 10, -2 }, { 915, 10, -2 }, { 634, 10, -2 }, { 238, 10, -2 }, { 956, 10, -2 }, { 226, 10, -2 }, { 49, 10, -2 }, { 336, 10, -2 }, { 261, 10, -2 }, { -354, 10, -2 }, { -292, 10, -2 }, { 81, 10, -2 }, { -99, 10, -2 }, { 177, 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 { 1296727, 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 { 3643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 54, 26, 31, 9, 41, 52, 38, 35, 2, 24, 55, 14, 48, 32, 28, 45, 56, 51, 46, 13, 18, 40, 22, 37, 34, 60, 36, 5, 33, 20, 17, 59, 44, 12, 10, 53, 49, 11, 39, 15, 30, 21, 27, 6, 25, 19, 23, 8, 7, 58, 57, 16, 4, 47, 29, 50, 3, 42 } } } } }, 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 { "30", "1 -0.57", "12 -0.14", "13 0.48", "14 0.3", "15 0.57", "17 -0.14", "19 -0.15", "2 -0.57", "20 -0.04", "24 -0.15", "26 -0.15", "27 -0.14", "28 0.14", "29 -0.15", "3 -0.28", "30 0.14", "31 -0.15", "32 -0.01", "4 -0.66", "43 0.37", "49 0.15", "5 -0.73", "59 0.15", "6 0.06", "63 0.15", "67 0.15", "7 0.5", "71 0.15", "72 0.15", "9 0.57" } }, { 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 { 13, 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 25 hydrophobe", "1 3 acceptor", "1 5 donor", "4 14 21 22 23 hydrophobe", "5 3 20 29 31 32 rings", "5 6 8 10 11 16 hydrophobe", "6 12 17 19 24 26 27 rings" } } }, count { heavy-atom 32, 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 2 } } }