PC-Compounds ::= { { id { id cid 10111777 }, 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 }, element { f, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30 }, aid2 { 27, 3, 9, 10, 5, 15, 18, 39, 11, 12, 18, 18, 22, 16, 46, 47, 11, 12, 16, 31, 32, 13, 19, 20, 21, 15, 17, 33, 34, 35, 36, 37, 38, 23, 24, 22, 40, 25, 41, 26, 42, 43, 28, 44, 29, 45, 27, 48, 27, 49, 30, 50, 30, 51, 52 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 18419, 10, -4 }, { 21872, 10, -4 }, { 25454, 10, -4 }, { -15326, 10, -4 }, { 25608, 10, -4 }, { 2327, 10, -4 }, { 6637, 10, -4 }, { 6169, 10, -4 }, { 19631, 10, -4 }, { 20848, 10, -4 }, { 22071, 10, -4 }, { 15651, 10, -4 }, { 21129, 10, -4 }, { -27714, 10, -4 }, { -25103, 10, -4 }, { 684, 10, -3 }, { -38314, 10, -4 }, { -1435, 10, -4 }, { 24981, 10, -4 }, { 3228, 10, -3 }, { 9063, 10, -4 }, { 1984, 10, -3 }, { -51577, 10, -4 }, { -34602, 10, -4 }, { 31366, 10, -4 }, { 8148, 10, -4 }, { 19299, 10, -4 }, { -61375, 10, -4 }, { -44402, 10, -4 }, { -57788, 10, -4 }, { 23721, 10, -4 }, { 28307, 10, -4 }, { -1846, 10, -3 }, { -30666, 10, -4 }, { -22275, 10, -4 }, { -34431, 10, -4 }, { 4195, 10, -4 }, { -649, 10, -4 }, { -18238, 10, -4 }, { 35658, 10, -4 }, { 41758, 10, -4 }, { 275, 10, -4 }, { 26394, 10, -4 }, { -54469, 10, -4 }, { -24205, 10, -4 }, { 8655, 10, -4 }, { 13157, 10, -4 }, { 40045, 10, -4 }, { -1247, 10, -4 }, { -71799, 10, -4 }, { -4161, 10, -3 }, { -65418, 10, -4 } }, y { { 54539, 10, -4 }, { -18515, 10, -4 }, { -13363, 10, -4 }, { -1467, 10, -3 }, { -144, 10, -4 }, { -11756, 10, -4 }, { -15899, 10, -4 }, { -5235, 10, -3 }, { -8769, 10, -4 }, { -32815, 10, -4 }, { 2772, 10, -4 }, { -11266, 10, -4 }, { 1613, 10, -3 }, { 1898, 10, -4 }, { -1293, 10, -3 }, { -37927, 10, -4 }, { 4294, 10, -4 }, { -14078, 10, -4 }, { -12965, 10, -4 }, { 22151, 10, -4 }, { 23083, 10, -4 }, { -15276, 10, -4 }, { 5384, 10, -4 }, { 5357, 10, -4 }, { 35126, 10, -4 }, { 36058, 10, -4 }, { 42081, 10, -4 }, { 7596, 10, -4 }, { 7568, 10, -4 }, { 8687, 10, -4 }, { -35325, 10, -4 }, { -37409, 10, -4 }, { 6956, 10, -4 }, { 6857, 10, -4 }, { -1817, 10, -3 }, { -17658, 10, -4 }, { -35589, 10, -4 }, { -33088, 10, -4 }, { -16185, 10, -4 }, { -12537, 10, -4 }, { 16865, 10, -4 }, { 18528, 10, -4 }, { -16735, 10, -4 }, { 4526, 10, -4 }, { 4474, 10, -4 }, { -54592, 10, -4 }, { -56943, 10, -4 }, { 39817, 10, -4 }, { 41471, 10, -4 }, { 8461, 10, -4 }, { 8411, 10, -4 }, { 10405, 10, -4 } }, z { { -7794, 10, -4 }, { 146, 10, -2 }, { 26471, 10, -4 }, { -25409, 10, -4 }, { 25148, 10, -4 }, { -10225, 10, -4 }, { -33569, 10, -4 }, { 14232, 10, -4 }, { 5369, 10, -4 }, { 12991, 10, -4 }, { 12306, 10, -4 }, { -8266, 10, -4 }, { 7122, 10, -4 }, { -12524, 10, -4 }, { -15129, 10, -4 }, { 16227, 10, -4 }, { -2051, 10, -4 }, { -22945, 10, -4 }, { -18266, 10, -4 }, { 1293, 10, -4 }, { 7913, 10, -4 }, { -3086, 10, -3 }, { -5931, 10, -4 }, { 11262, 10, -4 }, { -3746, 10, -4 }, { 2873, 10, -4 }, { -2955, 10, -4 }, { 3746, 10, -4 }, { 20939, 10, -4 }, { 1718, 10, -3 }, { 2718, 10, -4 }, { 19597, 10, -4 }, { -9465, 10, -4 }, { -21873, 10, -4 }, { -5911, 10, -4 }, { -18447, 10, -4 }, { 26601, 10, -4 }, { 9865, 10, -4 }, { -34994, 10, -4 }, { -16513, 10, -4 }, { 596, 10, -4 }, { 12415, 10, -4 }, { -39381, 10, -4 }, { -16366, 10, -4 }, { 14284, 10, -4 }, { 4603, 10, -4 }, { 20064, 10, -4 }, { -8287, 10, -4 }, { 348, 10, -3 }, { 822, 10, -4 }, { 314, 10, -2 }, { 24716, 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 "009A4B2100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 714582, 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 { 45672, 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 { "10190108 129 18194673779575975354", "10483366 6 17844276023873572780", "11421498 54 17973464104266490086", "11578080 2 17536349103980102054", "12128747 34 17533758431020266301", "12422481 6 17844229754190320570", "12633257 1 18263344989047106275", "13583140 156 18188758458615747519", "13636023 51 16372106863722332838", "13965767 371 17487306318982042122", "17921350 177 18338222770154578981", "21860390 5 18410575071878592609", "23559900 14 16916228733486705791", "25222932 49 18189904287134056851", "3044373 193 18337382770058788853", "474 4 17988646277171540391", "513202 73 17764573332050892858", "550186 7 17257680213364705910", "550186 83 17766020306236574305", "56616090 278 18410581698986730413", "5895379 119 17413292926151095680", "6287921 2 17417539008302841325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57525, 10, -2 }, { 89, 10, -1 }, { 568, 10, -2 }, { 299, 10, -2 }, { 2023, 10, -2 }, { 247, 10, -2 }, { 113, 10, -2 }, { 428, 10, -2 }, { -298, 10, -2 }, { -727, 10, -2 }, { -108, 10, -2 }, { -102, 10, -2 }, { -284, 10, -2 }, { -144, 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 { 1249092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3148, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 47, 40, 118, 82, 39, 29, 101, 25, 105, 108, 57, 143, 67, 23, 86, 111, 94, 124, 107, 145, 103, 139, 125, 126, 104, 130, 120, 53, 96, 51, 117, 26, 116, 89, 92, 85, 38, 133, 32, 87, 72, 59, 2, 112, 15, 114, 20, 144, 43, 110, 142, 132, 70, 74, 4, 113, 138, 146, 5, 115, 135, 16, 68, 123, 95, 98, 33, 137, 65, 36, 73, 77, 31, 91, 119, 9, 128, 134, 80, 21, 83, 45, 54, 11, 122, 58, 46, 99, 106, 55, 35, 78, 129, 37, 48, 42, 63, 147, 109, 13, 121, 127, 18, 62, 136, 49, 44, 141, 28, 52, 56, 27, 102, 79, 64, 131, 93, 90, 34, 60, 66, 3, 76, 88, 24, 17, 7, 61, 10, 71, 140, 84, 75, 22, 81, 50, 30, 100, 69, 8, 19, 14, 41, 12, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.19", "10 0.26", "11 0.17", "12 0.36", "13 0.05", "14 0.14", "15 0.37", "16 0.27", "17 -0.14", "18 0.72", "19 -0.15", "2 0.31", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.42", "30 -0.15", "39 0.4", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.36", "47 0.36", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 -0.62", "8 -0.99", "9 -0.2" } }, { 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 { 8, 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 { "9", "1 4 donor", "1 6 acceptor", "1 8 cation", "1 8 donor", "4 4 6 7 18 cation", "5 2 3 5 9 11 rings", "6 13 20 21 25 26 27 rings", "6 17 23 24 28 29 30 rings", "6 6 7 12 18 19 22 rings" } } }, count { heavy-atom 30, 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 3 } } }