PC-Compounds ::= { { id { id cid 22997375 }, 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 }, element { f, f, f, o, o, n, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 30, 30, 30, 21, 29, 22, 31, 10, 11, 14, 12, 13, 15, 14, 19, 17, 19, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 40, 41, 42, 17, 18, 20, 21, 43, 23, 22, 44, 22, 24, 25, 26, 45, 27, 46, 28, 47, 28, 48, 30, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 72204, 10, -4 }, { 72727, 10, -4 }, { 70894, 10, -4 }, { -50687, 10, -4 }, { -34601, 10, -4 }, { -18287, 10, -4 }, { -31707, 10, -4 }, { 2666, 10, -4 }, { 4416, 10, -4 }, { -16729, 10, -4 }, { -22234, 10, -4 }, { -28964, 10, -4 }, { -34295, 10, -4 }, { -10721, 10, -4 }, { -4308, 10, -3 }, { -17234, 10, -4 }, { -8988, 10, -4 }, { -31238, 10, -4 }, { 9515, 10, -4 }, { -15142, 10, -4 }, { -3712, 10, -3 }, { -29062, 10, -4 }, { 23872, 10, -4 }, { 3015, 10, -3 }, { 31504, 10, -4 }, { 44059, 10, -4 }, { 45413, 10, -4 }, { 5169, 10, -3 }, { -58194, 10, -4 }, { 66559, 10, -4 }, { -37388, 10, -4 }, { -15581, 10, -4 }, { -7645, 10, -4 }, { -13762, 10, -4 }, { -24865, 10, -4 }, { -37655, 10, -4 }, { -26993, 10, -4 }, { -36308, 10, -4 }, { -43158, 10, -4 }, { -44897, 10, -4 }, { -52279, 10, -4 }, { -41002, 10, -4 }, { -37144, 10, -4 }, { -8988, 10, -4 }, { 2449, 10, -3 }, { 2691, 10, -3 }, { 48865, 10, -4 }, { 51188, 10, -4 }, { -56541, 10, -4 }, { -56355, 10, -4 }, { -68787, 10, -4 }, { -28159, 10, -4 }, { -44504, 10, -4 }, { -41833, 10, -4 } }, y { { -1852, 10, -4 }, { 9953, 10, -4 }, { -11682, 10, -4 }, { 20432, 10, -4 }, { 43072, 10, -4 }, { -18512, 10, -4 }, { -43626, 10, -4 }, { -8158, 10, -4 }, { 15843, 10, -4 }, { -28651, 10, -4 }, { -23576, 10, -4 }, { -37838, 10, -4 }, { -32916, 10, -4 }, { -6753, 10, -4 }, { -52794, 10, -4 }, { 5528, 10, -4 }, { 16886, 10, -4 }, { 674, 10, -3 }, { 338, 10, -3 }, { 29358, 10, -4 }, { 19328, 10, -4 }, { 30647, 10, -4 }, { 2343, 10, -4 }, { -8902, 10, -4 }, { 12577, 10, -4 }, { -9914, 10, -4 }, { 11566, 10, -4 }, { 32, 10, -3 }, { 8312, 10, -4 }, { -77, 10, -3 }, { 4966, 10, -3 }, { -23833, 10, -4 }, { -34513, 10, -4 }, { -28886, 10, -4 }, { -15306, 10, -4 }, { -32184, 10, -4 }, { -45814, 10, -4 }, { -37215, 10, -4 }, { -2711, 10, -3 }, { -57387, 10, -4 }, { -47775, 10, -4 }, { -60985, 10, -4 }, { -2339, 10, -4 }, { 38333, 10, -4 }, { -17004, 10, -4 }, { 21422, 10, -4 }, { -18704, 10, -4 }, { 19627, 10, -4 }, { 296, 10, -3 }, { 2013, 10, -4 }, { 11077, 10, -4 }, { 51245, 10, -4 }, { 4385, 10, -3 }, { 59395, 10, -4 } }, z { { 11912, 10, -4 }, { -6274, 10, -4 }, { -7441, 10, -4 }, { 2251, 10, -4 }, { 3278, 10, -4 }, { -239, 10, -4 }, { -2524, 10, -4 }, { 59, 10, -4 }, { 1328, 10, -4 }, { 10236, 10, -4 }, { -13445, 10, -4 }, { 10684, 10, -4 }, { -12227, 10, -4 }, { 302, 10, -4 }, { -1848, 10, -4 }, { 1046, 10, -4 }, { 1554, 10, -4 }, { 1289, 10, -4 }, { 596, 10, -4 }, { 2303, 10, -4 }, { 2041, 10, -4 }, { 2548, 10, -4 }, { 333, 10, -4 }, { 5691, 10, -4 }, { -5287, 10, -4 }, { 5427, 10, -4 }, { -5551, 10, -4 }, { -194, 10, -4 }, { 1695, 10, -4 }, { -48, 10, -3 }, { -9061, 10, -4 }, { 20023, 10, -4 }, { 8349, 10, -4 }, { -17973, 10, -4 }, { -20154, 10, -4 }, { 14317, 10, -4 }, { 17949, 10, -4 }, { -22115, 10, -4 }, { -9325, 10, -4 }, { -11628, 10, -4 }, { 1368, 10, -4 }, { 5125, 10, -4 }, { 941, 10, -4 }, { 2715, 10, -4 }, { 10228, 10, -4 }, { -9636, 10, -4 }, { 9643, 10, -4 }, { -9991, 10, -4 }, { -772, 10, -3 }, { 10467, 10, -4 }, { 1947, 10, -4 }, { -1473, 10, -3 }, { -15014, 10, -4 }, { -682, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "015EE97F00000001" }, { 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 { 1173349, 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 { 45852, 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 { "10050765 1 18267584804541944776", "10119406 146 18269843021205647334", "10411042 1 18051131685960713991", "10940486 97 18333737926765486668", "1100329 8 18338517547335659585", "11007060 377 18341052921658136481", "11062273 19 17546156403786020431", "11227688 84 17255974883937272438", "11297010 23 17325753795871532989", "11763715 3 17975432500362169941", "12107183 9 17974279933779008890", "12236239 1 18114747015188309168", "12788726 201 18336253618133774523", "13140716 1 18268993257699257129", "13631057 29 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58448, 10, -2 }, { 1493, 10, -2 }, { 622, 10, -2 }, { 92, 10, -2 }, { 3188, 10, -2 }, { 207, 10, -2 }, { 8, 10, -2 }, { 3, 10, -1 }, { 62, 10, -2 }, { -155, 10, -1 }, { 61, 10, -2 }, { -11, 10, -2 }, { 43, 10, -2 }, { -6, 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 { 1275546, 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 { 3214, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 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 { "35", "1 -0.34", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.41", "15 0.27", "17 0.31", "18 -0.15", "19 0.62", "2 -0.34", "20 -0.15", "21 0.08", "22 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.28", "3 -0.34", "30 1.16", "31 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.84", "7 -0.81", "8 -0.62", "9 -0.62" } }, { 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 { 62, 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 4 acceptor", "1 5 acceptor", "1 7 cation", "3 6 8 14 cation", "3 8 9 19 cation", "6 16 17 18 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 6 7 10 11 12 13 rings", "6 8 9 14 16 17 19 rings" } } }, count { heavy-atom 31, 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 1 } } }