PC-Compounds ::= { { id { id cid 70507913 }, 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 }, element { s, o, o, 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, 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, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 9, 11, 10, 41, 13, 16, 19, 16, 17, 9, 10, 13, 12, 17, 40, 12, 32, 11, 16, 14, 15, 13, 33, 34, 35, 36, 37, 38, 39, 18, 20, 42, 43, 21, 44, 45, 22, 23, 24, 25, 26, 46, 27, 47, 28, 48, 29, 49, 30, 50, 30, 51, 31, 52, 31, 53, 54, 55 }, order { single, single, single, single, double, single, single, 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, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 7, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 13, bottom 9, below 33, 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 }, conformers { { x { { 9756, 10, -4 }, { 3373, 10, -3 }, { 13218, 10, -4 }, { 28163, 10, -4 }, { 4821, 10, -3 }, { -29794, 10, -4 }, { 14395, 10, -4 }, { -16207, 10, -4 }, { 2816, 10, -4 }, { 27816, 10, -4 }, { 26268, 10, -4 }, { -3629, 10, -4 }, { 8943, 10, -4 }, { 25178, 10, -4 }, { 36958, 10, -4 }, { 36129, 10, -4 }, { -28428, 10, -4 }, { -39886, 10, -4 }, { 34856, 10, -4 }, { -46987, 10, -4 }, { 24814, 10, -4 }, { -57857, 10, -4 }, { -42695, 10, -4 }, { 18223, 10, -4 }, { 22074, 10, -4 }, { -64435, 10, -4 }, { -49271, 10, -4 }, { 889, 10, -3 }, { 12742, 10, -4 }, { -60141, 10, -4 }, { 615, 10, -3 }, { -2006, 10, -4 }, { -4173, 10, -4 }, { 34697, 10, -4 }, { 17501, 10, -4 }, { 22816, 10, -4 }, { 37211, 10, -4 }, { 46901, 10, -4 }, { 35297, 10, -4 }, { -16162, 10, -4 }, { 42906, 10, -4 }, { -46917, 10, -4 }, { -36519, 10, -4 }, { 39769, 10, -4 }, { 42592, 10, -4 }, { -61286, 10, -4 }, { -34224, 10, -4 }, { 20254, 10, -4 }, { 27125, 10, -4 }, { -72895, 10, -4 }, { -45924, 10, -4 }, { 3751, 10, -4 }, { 106, 10, -2 }, { -6526, 10, -3 }, { -112, 10, -3 } }, y { { 30161, 10, -4 }, { 26624, 10, -4 }, { 17099, 10, -4 }, { -6718, 10, -4 }, { 4483, 10, -4 }, { 26803, 10, -4 }, { 13748, 10, -4 }, { 1668, 10, -3 }, { 1769, 10, -3 }, { 16622, 10, -4 }, { 21323, 10, -4 }, { 22704, 10, -4 }, { 1716, 10, -3 }, { 9748, 10, -4 }, { 3123, 10, -3 }, { 4332, 10, -4 }, { 19281, 10, -4 }, { 11767, 10, -4 }, { -19228, 10, -4 }, { 2418, 10, -4 }, { -30341, 10, -4 }, { 6966, 10, -4 }, { -10793, 10, -4 }, { -34751, 10, -4 }, { -36262, 10, -4 }, { -1698, 10, -4 }, { -19456, 10, -4 }, { -45084, 10, -4 }, { -46593, 10, -4 }, { -14908, 10, -4 }, { -51005, 10, -4 }, { 9112, 10, -4 }, { 33633, 10, -4 }, { 4364, 10, -4 }, { 2431, 10, -4 }, { 13408, 10, -4 }, { 40324, 10, -4 }, { 26644, 10, -4 }, { 34321, 10, -4 }, { 1027, 10, -3 }, { 27974, 10, -4 }, { 19256, 10, -4 }, { 6167, 10, -4 }, { -19364, 10, -4 }, { -20475, 10, -4 }, { 1724, 10, -3 }, { -14444, 10, -4 }, { -30199, 10, -4 }, { -32894, 10, -4 }, { 1844, 10, -4 }, { -2974, 10, -3 }, { -48513, 10, -4 }, { -51198, 10, -4 }, { -21653, 10, -4 }, { -59046, 10, -4 } }, z { { -15363, 10, -4 }, { 746, 10, -3 }, { 2741, 10, -3 }, { 771, 10, -4 }, { 3298, 10, -4 }, { -2534, 10, -4 }, { 4077, 10, -4 }, { 13328, 10, -4 }, { -3965, 10, -4 }, { -768, 10, -4 }, { -15489, 10, -4 }, { 9023, 10, -4 }, { 16092, 10, -4 }, { -25563, 10, -4 }, { -20175, 10, -4 }, { 1355, 10, -4 }, { 7081, 10, -4 }, { 13572, 10, -4 }, { 265, 10, -3 }, { 4142, 10, -4 }, { 1735, 10, -4 }, { -3324, 10, -4 }, { 2875, 10, -4 }, { 13209, 10, -4 }, { -10594, 10, -4 }, { -12057, 10, -4 }, { -5858, 10, -4 }, { 12356, 10, -4 }, { -11447, 10, -4 }, { -13324, 10, -4 }, { 27, 10, -4 }, { -876, 10, -3 }, { 9976, 10, -4 }, { -26314, 10, -4 }, { -2283, 10, -3 }, { -35628, 10, -4 }, { -14067, 10, -4 }, { -19703, 10, -4 }, { -30564, 10, -4 }, { 21225, 10, -4 }, { 4545, 10, -4 }, { 17438, 10, -4 }, { 2238, 10, -3 }, { 12458, 10, -4 }, { -503, 10, -3 }, { -2438, 10, -4 }, { 8622, 10, -4 }, { 22866, 10, -4 }, { -19607, 10, -4 }, { -17874, 10, -4 }, { -6851, 10, -4 }, { 21288, 10, -4 }, { -21048, 10, -4 }, { -20125, 10, -4 }, { -639, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433DD8900000001" }, { 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 { 864188, 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 { 59512, 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 { "10928967 22 17114401238136874747", "11069576 57 18340765949218433783", "11513181 2 17916309325217862423", "11796584 16 17917156000874315665", "14068700 675 18199188378582902634", "14863182 85 18338246972864477448", "15250474 111 18342176635885482961", "16114785 44 15185675878570696384", "17138139 8 18058448875291430615", "20028762 73 18343580716582341902", "20764821 26 18193559093565127675", "20775530 9 17832157025616502266", "21133410 52 18265601105826352226", "21133410 62 18119503648582773711", "25222932 49 17632282506335507325", "46194498 28 17822008709849876477", "463206 1 18413392055456155907", "6433294 58 18340485556605188395", "66674814 147 18334016055857016234", "86090 222 17841711009258807307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60251, 10, -2 }, { 1154, 10, -2 }, { 659, 10, -2 }, { 192, 10, -2 }, { 2214, 10, -2 }, { 947, 10, -2 }, { -11, 10, -2 }, { -38, 10, -2 }, { -353, 10, -2 }, { -634, 10, -2 }, { -66, 10, -2 }, { -8, 10, -1 }, { -97, 10, -2 }, { -199, 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 { 1282301, 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 { 3375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 30, 39, 29, 73, 83, 75, 28, 41, 12, 63, 84, 5, 18, 91, 78, 35, 7, 68, 66, 49, 55, 50, 47, 86, 14, 64, 58, 54, 48, 24, 40, 62, 92, 45, 3, 4, 80, 19, 74, 70, 37, 31, 44, 27, 82, 76, 57, 6, 79, 51, 56, 13, 32, 25, 60, 26, 42, 87, 67, 85, 71, 46, 20, 15, 59, 43, 88, 72, 61, 77, 2, 17, 34, 81, 9, 11, 89, 22, 53, 38, 36, 33, 16, 21, 52, 8, 65, 90, 10, 69 } } } } }, 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 { "41", "1 -0.45", "10 0.64", "11 0.23", "12 0.28", "13 0.58", "16 0.66", "17 0.57", "18 0.2", "19 0.42", "2 -0.68", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.43", "40 0.37", "41 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 -0.59", "8 -0.65", "9 0.44" } }, { 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 { 88, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 11 14 15 hydrophobe", "4 7 9 12 13 rings", "6 20 22 23 26 27 30 rings", "6 21 24 25 28 29 31 rings", "7 1 7 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }