PC-Compounds ::= { { id { id cid 57470777 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 24, 24, 25 }, aid2 { 11, 25, 13, 23, 7, 13, 28, 23, 42, 43, 7, 8, 10, 26, 27, 11, 14, 13, 15, 17, 18, 29, 21, 15, 16, 22, 20, 30, 31, 19, 23, 19, 32, 20, 33, 34, 35, 24, 36, 37, 38, 39, 25, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -25183, 10, -4 }, { 168, 10, -4 }, { 59207, 10, -4 }, { -8449, 10, -4 }, { 59845, 10, -4 }, { -32006, 10, -4 }, { -2194, 10, -3 }, { -33029, 10, -4 }, { 1508, 10, -3 }, { -40493, 10, -4 }, { -2437, 10, -3 }, { 28896, 10, -4 }, { 1635, 10, -4 }, { -4254, 10, -3 }, { 1627, 10, -3 }, { 40333, 10, -4 }, { 26518, 10, -4 }, { -50005, 10, -4 }, { 39144, 10, -4 }, { -51028, 10, -4 }, { -15172, 10, -4 }, { 2989, 10, -3 }, { 53638, 10, -4 }, { -10002, 10, -4 }, { -16409, 10, -4 }, { -22365, 10, -4 }, { -2407, 10, -3 }, { -623, 10, -3 }, { -39846, 10, -4 }, { -43507, 10, -4 }, { 7512, 10, -4 }, { 258, 10, -2 }, { -56615, 10, -4 }, { 47983, 10, -4 }, { -58437, 10, -4 }, { -12472, 10, -4 }, { 20022, 10, -4 }, { 3531, 10, -3 }, { 35023, 10, -4 }, { -2527, 10, -4 }, { -15865, 10, -4 }, { 55409, 10, -4 }, { 69085, 10, -4 } }, y { { -20519, 10, -4 }, { -10388, 10, -4 }, { -4614, 10, -4 }, { 5883, 10, -4 }, { 16925, 10, -4 }, { 8451, 10, -4 }, { 5512, 10, -4 }, { 547, 10, -4 }, { -452, 10, -4 }, { 19389, 10, -4 }, { -10847, 10, -4 }, { 5868, 10, -4 }, { -2226, 10, -4 }, { 3579, 10, -4 }, { 4187, 10, -4 }, { 2912, 10, -4 }, { -3409, 10, -4 }, { 22422, 10, -4 }, { -1726, 10, -4 }, { 14517, 10, -4 }, { -143, 10, -2 }, { 10857, 10, -4 }, { 4584, 10, -4 }, { -26902, 10, -4 }, { -30252, 10, -4 }, { 13031, 10, -4 }, { -4096, 10, -4 }, { 1319, 10, -3 }, { 25661, 10, -4 }, { -2476, 10, -4 }, { 6303, 10, -4 }, { -6989, 10, -4 }, { 30936, 10, -4 }, { -4056, 10, -4 }, { 16876, 10, -4 }, { -8487, 10, -4 }, { 12277, 10, -4 }, { 3689, 10, -4 }, { 20524, 10, -4 }, { -32794, 10, -4 }, { -38741, 10, -4 }, { 24578, 10, -4 }, { 1866, 10, -3 } }, z { { 2279, 10, -4 }, { 25967, 10, -4 }, { -12432, 10, -4 }, { 1186, 10, -3 }, { -4592, 10, -4 }, { 6209, 10, -4 }, { 16867, 10, -4 }, { -5236, 10, -4 }, { 10844, 10, -4 }, { 7914, 10, -4 }, { -7234, 10, -4 }, { -794, 10, -3 }, { 16908, 10, -4 }, { -14979, 10, -4 }, { -2256, 10, -4 }, { -522, 10, -4 }, { 18262, 10, -4 }, { -1829, 10, -4 }, { 12579, 10, -4 }, { -13275, 10, -4 }, { -16862, 10, -4 }, { -21988, 10, -4 }, { -6209, 10, -4 }, { -1302, 10, -3 }, { -1316, 10, -4 }, { 2484, 10, -3 }, { 21684, 10, -4 }, { 5176, 10, -4 }, { 16766, 10, -4 }, { -23961, 10, -4 }, { -8321, 10, -4 }, { 28498, 10, -4 }, { -503, 10, -4 }, { 18464, 10, -4 }, { -20857, 10, -4 }, { -25566, 10, -4 }, { -2653, 10, -3 }, { -28245, 10, -4 }, { -22267, 10, -4 }, { -18128, 10, -4 }, { 534, 10, -3 }, { 389, 10, -4 }, { -8405, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036CEF3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 680331, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 { "10366900 7 16200155400243585224", "10369192 42 15719693012741621174", "105312 117 18412266112546516045", "107951 10 18412266129605897231", "11370993 144 15358251585485757289", "11796584 16 18202567272578704150", "12236239 1 18187641397013049929", "12363563 72 15267347339908654800", "12788726 201 17202491000144601520", "12895836 83 18410287017365626429", "133893 2 17766002701582736195", "13941206 138 18342176631163916863", "14251740 79 17274829016971159003", "14251757 17 16415476009200902677", "14251757 5 18343584048917710000", "14713325 29 18339652225828939043", "15163728 17 18120372060857234853", "15183329 4 18341613668736374934", "15463212 79 18335128830195881651", "15664445 248 16611370863594310487", "16752209 62 18199451307753678931", "17349148 13 12247680508623178012", "17357779 13 15985108534820835426", "17870717 6 17203324516337926533", "18608769 82 18059575836804587095", "20642791 178 17555450627278950403", "20645476 183 18408876348395085971", "20871999 31 17847061073445668801", "21756936 100 17676490579069609920", "21781051 124 18272081726355006823", "22122407 14 17458632147269198037", "22849339 104 18130500941886245167", "23198884 109 18412543206377256653", "23227448 37 17240485806064568705", "23559900 14 16988268859301615344", "4015057 19 16271918354750064738", "4169191 19 16663184091219162012", "4921388 177 18271816768925418762", "5283173 99 16988563455134695200", "53917941 68 18260826059579127184", "59755656 520 17703519826629821795", "9709674 26 16772937237789752953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48692, 10, -2 }, { 1202, 10, -2 }, { 23, 10, -1 }, { 208, 10, -2 }, { 909, 10, -2 }, { 172, 10, -2 }, { -4, 10, -1 }, { -665, 10, -2 }, { 542, 10, -2 }, { -285, 10, -2 }, { 37, 10, -2 }, { 68, 10, -2 }, { -8, 10, -2 }, { -42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1066259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2647, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 60, 164, 68, 71, 175, 125, 99, 185, 138, 150, 135, 129, 111, 149, 81, 59, 148, 157, 73, 91, 170, 127, 186, 77, 137, 152, 108, 166, 179, 156, 184, 121, 142, 123, 131, 16, 169, 159, 146, 84, 128, 176, 88, 122, 64, 76, 93, 143, 75, 116, 72, 177, 126, 183, 136, 181, 115, 140, 9, 12, 78, 43, 37, 106, 67, 61, 133, 110, 109, 158, 132, 147, 51, 162, 11, 89, 63, 118, 107, 120, 13, 112, 97, 102, 14, 56, 95, 100, 92, 134, 173, 161, 23, 96, 163, 94, 119, 49, 18, 153, 4, 167, 70, 86, 144, 105, 42, 44, 24, 22, 98, 103, 74, 79, 85, 139, 5, 145, 48, 3, 46, 15, 80, 33, 101, 83, 151, 165, 36, 7, 53, 69, 40, 25, 87, 180, 82, 2, 160, 50, 8, 114, 168, 35, 172, 10, 34, 90, 6, 154, 45, 62, 47, 117, 141, 26, 66, 30, 38, 178, 171, 41, 104, 28, 31, 65, 130, 155, 39, 52, 55, 17, 113, 182, 20, 32, 29, 58, 174, 27, 57, 21, 54, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.28", "10 -0.15", "11 0.09", "12 -0.14", "13 0.54", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "23 0.54", "24 -0.15", "25 -0.01", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.37", "43 0.37", "5 -0.8", "6 -0.14", "7 0.44", "8 0.05", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 11 21 24 25 rings", "6 6 8 10 14 18 20 rings", "6 9 12 15 16 17 19 rings" } } }, count { heavy-atom 25, 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 4 } } }