PC-Compounds ::= { { id { id cid 29924575 }, 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 { s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21, 23, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 5, 10, 15, 3, 6, 16, 21, 20, 24, 27, 25, 28, 20, 29, 15, 19, 20, 22, 33, 22, 24, 22, 25, 16, 17, 18, 30, 19, 31, 32, 23, 34, 35, 36, 37, 38, 26, 26, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 16, below -1, parity clockwise, 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 }, conformers { { x { { 24569, 10, -4 }, { 32198, 10, -4 }, { 19046, 10, -4 }, { 32366, 10, -4 }, { 2159, 10, -3 }, { 42851, 10, -4 }, { -1987, 10, -4 }, { -4386, 10, -3 }, { -5534, 10, -3 }, { 9824, 10, -4 }, { 34765, 10, -4 }, { -12421, 10, -4 }, { -28144, 10, -4 }, { -33974, 10, -4 }, { 32328, 10, -4 }, { 35615, 10, -4 }, { 41801, 10, -4 }, { 44473, 10, -4 }, { 4079, 10, -3 }, { -19, 10, -2 }, { 12284, 10, -4 }, { -255, 10, -2 }, { 254, 10, -4 }, { -40701, 10, -4 }, { -46351, 10, -4 }, { -5032, 10, -3 }, { -33555, 10, -4 }, { -50701, 10, -4 }, { 9105, 10, -4 }, { 44582, 10, -4 }, { 49275, 10, -4 }, { 42649, 10, -4 }, { -10738, 10, -4 }, { 18971, 10, -4 }, { 8967, 10, -4 }, { -6532, 10, -4 }, { 3345, 10, -4 }, { -522, 10, -3 }, { -6033, 10, -3 }, { -37603, 10, -4 }, { -25047, 10, -4 }, { -3037, 10, -3 }, { -58956, 10, -4 }, { -47744, 10, -4 }, { -42441, 10, -4 } }, y { { -9447, 10, -4 }, { 19451, 10, -4 }, { 2172, 10, -3 }, { -1854, 10, -4 }, { -23476, 10, -4 }, { 28774, 10, -4 }, { -18545, 10, -4 }, { -26071, 10, -4 }, { 18382, 10, -4 }, { -1173, 10, -4 }, { -20766, 10, -4 }, { 1999, 10, -4 }, { -12233, 10, -4 }, { 10374, 10, -4 }, { -8471, 10, -4 }, { 3357, 10, -4 }, { 2514, 10, -4 }, { -9956, 10, -4 }, { -21188, 10, -4 }, { -699, 10, -3 }, { 34031, 10, -4 }, { -58, 10, -4 }, { 34695, 10, -4 }, { -13844, 10, -4 }, { 807, 10, -3 }, { -3953, 10, -4 }, { -35884, 10, -4 }, { 30541, 10, -4 }, { 8434, 10, -4 }, { 11421, 10, -4 }, { -10856, 10, -4 }, { -31148, 10, -4 }, { 11286, 10, -4 }, { 42443, 10, -4 }, { 34711, 10, -4 }, { 2632, 10, -3 }, { 33935, 10, -4 }, { 44059, 10, -4 }, { -5526, 10, -4 }, { -44994, 10, -4 }, { -32609, 10, -4 }, { -38288, 10, -4 }, { 37717, 10, -4 }, { 29066, 10, -4 }, { 34747, 10, -4 } }, z { { -17742, 10, -4 }, { -285, 10, -3 }, { 6231, 10, -4 }, { -27453, 10, -4 }, { -20363, 10, -4 }, { 2239, 10, -4 }, { -4923, 10, -4 }, { 11356, 10, -4 }, { -444, 10, -4 }, { -14861, 10, -4 }, { 2883, 10, -4 }, { -8701, 10, -4 }, { 1385, 10, -4 }, { -4594, 10, -4 }, { -2185, 10, -4 }, { 424, 10, -3 }, { 16665, 10, -4 }, { 22206, 10, -4 }, { 14978, 10, -4 }, { -8987, 10, -4 }, { 4108, 10, -4 }, { -3728, 10, -4 }, { 13274, 10, -4 }, { 6051, 10, -4 }, { 257, 10, -4 }, { 5746, 10, -4 }, { 11409, 10, -4 }, { -6197, 10, -4 }, { -18442, 10, -4 }, { 22233, 10, -4 }, { 31883, 10, -4 }, { 18862, 10, -4 }, { -1247, 10, -3 }, { 628, 10, -3 }, { -6322, 10, -4 }, { 11349, 10, -4 }, { 23751, 10, -4 }, { 11877, 10, -4 }, { 956, 10, -3 }, { 15915, 10, -4 }, { 17477, 10, -4 }, { 121, 10, -3 }, { -6013, 10, -4 }, { -16638, 10, -4 }, { -361, 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 "01C89CDF00000001" }, { 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 { 561724, 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 { 45745, 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 { "10319926 262 18336261262911784522", "11405975 8 18261108565279429713", "12107183 9 18116141173897856249", "12633257 1 18336254682905251314", "13583140 156 18189036737440737063", "13965767 371 17489002934876179218", "14223995 32 17685484352489777325", "14790565 3 17905323284522905568", "15238133 3 18191589657522210493", "1979834 28 17703789202034592076", "20715895 44 18197490723823533945", "21033648 29 17346600733791371355", "21859007 373 17315057880406533189", "23559900 14 18270132192457615439", "3117164 225 18261105232279475435", "3680242 22 18266462005812240073", "460360 51 18336278881110070137", "484985 159 16381382151237471738", "5104073 3 18334021592544075297", "5283268 108 18200595779067220584", "6823239 73 18271544056072168078", "8509985 295 18410847737877554180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51794, 10, -2 }, { 1222, 10, -2 }, { 413, 10, -2 }, { 183, 10, -2 }, { 1031, 10, -2 }, { 172, 10, -2 }, { 54, 10, -2 }, { 5, 10, -2 }, { -338, 10, -2 }, { 157, 10, -2 }, { -139, 10, -2 }, { -247, 10, -2 }, { -79, 10, -2 }, { 13, 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 { 1053313, 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 { 3016, 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, 35, 105, 41, 11, 123, 102, 9, 60, 83, 107, 57, 49, 64, 76, 43, 101, 114, 23, 104, 67, 30, 38, 115, 24, 34, 111, 128, 65, 66, 37, 121, 110, 88, 36, 27, 85, 95, 59, 22, 14, 54, 7, 21, 52, 71, 82, 98, 96, 70, 99, 8, 89, 19, 45, 100, 13, 92, 51, 18, 79, 113, 47, 94, 124, 62, 122, 120, 55, 109, 63, 86, 108, 68, 112, 2, 73, 48, 75, 46, 91, 125, 80, 90, 39, 127, 25, 16, 31, 3, 28, 17, 44, 12, 97, 50, 72, 15, 29, 58, 6, 56, 77, 119, 10, 118, 81, 26, 4, 116, 117, 53, 74, 69, 61, 87, 42, 20, 33, 126, 103, 84, 40, 32, 106, 93, 5, 78 } } } } }, 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 1.45", "10 -0.79", "11 -0.62", "12 -0.55", "13 -0.62", "14 -0.62", "15 0.3", "16 0.06", "17 -0.15", "18 -0.15", "19 0.16", "2 0.49", "20 0.87", "21 0.28", "22 0.74", "24 0.39", "25 0.39", "26 -0.15", "27 0.28", "28 0.28", "29 0.42", "3 -0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "39 0.15", "4 -0.65", "5 -0.65", "6 -0.5", "7 -0.57", "8 -0.36", "9 -0.36" } }, { 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 { "9", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 9 acceptor", "6 11 15 16 17 18 19 rings", "6 13 14 22 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }