PC-Compounds ::= { { id { id cid 9938915 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { cl, cl, s, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 35, 36, 36, 37, 37, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 34, 35, 20, 22, 24, 40, 31, 41, 27, 39, 72, 39, 21, 22, 22, 27, 57, 26, 28, 33, 13, 14, 18, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 17, 49, 50, 51, 52, 19, 53, 54, 20, 55, 56, 21, 23, 24, 25, 32, 31, 58, 27, 30, 29, 35, 30, 36, 59, 34, 34, 60, 39, 61, 62, 37, 38, 63, 38, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, 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, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -55073, 10, -4 }, { 82571, 10, -4 }, { -628, 10, -3 }, { -2355, 10, -3 }, { -45967, 10, -4 }, { 25003, 10, -4 }, { 52865, 10, -4 }, { 53356, 10, -4 }, { -2787, 10, -4 }, { 16913, 10, -4 }, { 51748, 10, -4 }, { -53811, 10, -4 }, { -63265, 10, -4 }, { -59772, 10, -4 }, { -77225, 10, -4 }, { -73739, 10, -4 }, { -83081, 10, -4 }, { -40082, 10, -4 }, { -33489, 10, -4 }, { -19849, 10, -4 }, { -16314, 10, -4 }, { 3476, 10, -4 }, { -25652, 10, -4 }, { -2902, 10, -3 }, { -31411, 10, -4 }, { 40637, 10, -4 }, { 27046, 10, -4 }, { 62705, 10, -4 }, { 57933, 10, -4 }, { 43748, 10, -4 }, { -40506, 10, -4 }, { -38115, 10, -4 }, { 51862, 10, -4 }, { -43857, 10, -4 }, { 76335, 10, -4 }, { 67201, 10, -4 }, { 85341, 10, -4 }, { 80866, 10, -4 }, { 52764, 10, -4 }, { -11414, 10, -4 }, { -58108, 10, -4 }, { -52599, 10, -4 }, { -59602, 10, -4 }, { -63978, 10, -4 }, { -60307, 10, -4 }, { -53251, 10, -4 }, { -83855, 10, -4 }, { -76742, 10, -4 }, { -73049, 10, -4 }, { -77922, 10, -4 }, { -84909, 10, -4 }, { -92781, 10, -4 }, { -33681, 10, -4 }, { -41012, 10, -4 }, { -32716, 10, -4 }, { -39482, 10, -4 }, { 19573, 10, -4 }, { -28846, 10, -4 }, { 36959, 10, -4 }, { -40683, 10, -4 }, { 4264, 10, -3 }, { 59688, 10, -4 }, { 6385, 10, -3 }, { 96043, 10, -4 }, { 88058, 10, -4 }, { -7614, 10, -4 }, { -3832, 10, -4 }, { -13316, 10, -4 }, { -56409, 10, -4 }, { -61505, 10, -4 }, { -6589, 10, -3 }, { 5346, 10, -3 } }, y { { -4627, 10, -3 }, { -10378, 10, -4 }, { 21136, 10, -4 }, { -18953, 10, -4 }, { -26848, 10, -4 }, { -1075, 10, -3 }, { -365, 10, -2 }, { -20154, 10, -4 }, { -3595, 10, -4 }, { 10224, 10, -4 }, { -426, 10, -4 }, { 28113, 10, -4 }, { 1733, 10, -3 }, { 34795, 10, -4 }, { 22906, 10, -4 }, { 4034, 10, -3 }, { 29616, 10, -4 }, { 2218, 10, -3 }, { 16617, 10, -4 }, { 10938, 10, -4 }, { -1689, 10, -4 }, { 7761, 10, -4 }, { -12464, 10, -4 }, { -20783, 10, -4 }, { -14599, 10, -4 }, { 6707, 10, -4 }, { 1046, 10, -4 }, { 7772, 10, -4 }, { 20377, 10, -4 }, { 19451, 10, -4 }, { -25014, 10, -4 }, { -31199, 10, -4 }, { -14414, 10, -4 }, { -33315, 10, -4 }, { 502, 10, -3 }, { 30761, 10, -4 }, { 15475, 10, -4 }, { 28155, 10, -4 }, { -23556, 10, -4 }, { -25893, 10, -4 }, { -19917, 10, -4 }, { 35857, 10, -4 }, { 13216, 10, -4 }, { 899, 10, -3 }, { 27545, 10, -4 }, { 42941, 10, -4 }, { 14821, 10, -4 }, { 30174, 10, -4 }, { 48618, 10, -4 }, { 44465, 10, -4 }, { 22046, 10, -4 }, { 3408, 10, -3 }, { 29955, 10, -4 }, { 14327, 10, -4 }, { 24477, 10, -4 }, { 8631, 10, -4 }, { 19785, 10, -4 }, { -8193, 10, -4 }, { 27447, 10, -4 }, { -37622, 10, -4 }, { -16602, 10, -4 }, { -16322, 10, -4 }, { 4069, 10, -3 }, { 13846, 10, -4 }, { 36127, 10, -4 }, { -22394, 10, -4 }, { -23958, 10, -4 }, { -3665, 10, -3 }, { -9102, 10, -4 }, { -22853, 10, -4 }, { -22507, 10, -4 }, { -42725, 10, -4 } }, z { { 3249, 10, -4 }, { -6082, 10, -4 }, { -8719, 10, -4 }, { -2547, 10, -3 }, { 24312, 10, -4 }, { 3122, 10, -4 }, { 247, 10, -3 }, { 18292, 10, -4 }, { -2052, 10, -4 }, { -3215, 10, -4 }, { -1553, 10, -4 }, { -1213, 10, -4 }, { -6681, 10, -4 }, { 1125, 10, -3 }, { -9363, 10, -4 }, { 8539, 10, -4 }, { 3023, 10, -4 }, { 1892, 10, -4 }, { -10716, 10, -4 }, { -7707, 10, -4 }, { -41, 10, -2 }, { -4202, 10, -4 }, { -2418, 10, -4 }, { -13111, 10, -4 }, { 1012, 10, -3 }, { 1034, 10, -4 }, { 351, 10, -4 }, { -41, 10, -4 }, { 3618, 10, -4 }, { 4248, 10, -4 }, { 11956, 10, -4 }, { -11275, 10, -4 }, { -5339, 10, -4 }, { 1259, 10, -4 }, { -1614, 10, -4 }, { 5816, 10, -4 }, { 619, 10, -4 }, { 4277, 10, -4 }, { 657, 10, -3 }, { -2826, 10, -3 }, { 27114, 10, -4 }, { -8915, 10, -4 }, { -16133, 10, -4 }, { 418, 10, -4 }, { 19475, 10, -4 }, { 14617, 10, -4 }, { -12648, 10, -4 }, { -17566, 10, -4 }, { 1375, 10, -4 }, { 17789, 10, -4 }, { 10749, 10, -4 }, { 564, 10, -4 }, { 6262, 10, -4 }, { 9495, 10, -4 }, { -18337, 10, -4 }, { -15189, 10, -4 }, { -5412, 10, -4 }, { 18535, 10, -4 }, { 6888, 10, -4 }, { -19669, 10, -4 }, { -10813, 10, -4 }, { -12629, 10, -4 }, { 8672, 10, -4 }, { -472, 10, -4 }, { 596, 10, -3 }, { -37898, 10, -4 }, { -20617, 10, -4 }, { -28959, 10, -4 }, { 27045, 10, -4 }, { 37084, 10, -4 }, { 19868, 10, -4 }, { 10029, 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 "0097A7E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1068397, 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 { 66126, 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 18410572873245947642", "10580692 12 18409730689866614841", "11103572 155 18334295349148498562", "12522641 33 18198902523214089717", "12539765 74 17560241298083416269", "13540713 5 17824841150656308677", "13782708 43 18187355529445507162", "14118638 360 18336539517068997014", "14394314 77 18334293180000096716", "15064986 266 18413107281517060303", "15064986 96 18202010884633379494", "15361156 5 17895486881532571324", "15439362 3 18126570008103071933", "19301679 30 18192440886208417019", "21781055 127 17130707175991033128", "2747138 104 18118405287604532922", "335507 130 18266741475830566132", "4073 2 18335420192698873976", "4938544 92 18411141363870392929", "5028188 123 18337681901619511156", "5104073 3 18261106370777943274", "6009941 240 18333454244043489521", "6086070 43 17131540726064211865", "6698420 124 18268717113136092345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80706, 10, -2 }, { 2708, 10, -2 }, { 562, 10, -2 }, { 165, 10, -2 }, { 2806, 10, -2 }, { 168, 10, -2 }, { -1, 10, -2 }, { -1681, 10, -2 }, { -56, 10, -1 }, { -1031, 10, -2 }, { -93, 10, -2 }, { -263, 10, -2 }, { 154, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1719698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4554, 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, 26, 84, 41, 88, 12, 83, 61, 46, 56, 75, 40, 90, 107, 106, 53, 74, 104, 28, 96, 73, 100, 89, 42, 66, 85, 30, 111, 76, 13, 92, 9, 55, 82, 51, 81, 44, 64, 38, 11, 102, 60, 14, 62, 52, 29, 72, 47, 97, 94, 37, 59, 70, 33, 25, 69, 23, 86, 91, 20, 110, 18, 36, 99, 113, 93, 65, 109, 32, 31, 80, 34, 101, 19, 98, 8, 95, 63, 67, 112, 87, 27, 15, 3, 57, 48, 10, 71, 105, 58, 49, 78, 7, 35, 68, 17, 43, 103, 21, 77, 2, 24, 79, 54, 4, 45, 50, 108, 16, 5, 22, 39, 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 { "41", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.18", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 0.08", "25 -0.15", "26 -0.24", "27 0.71", "28 -0.15", "3 -0.08", "30 -0.15", "31 0.08", "32 -0.15", "33 0.32", "34 0.18", "35 0.18", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.66", "4 -0.36", "40 0.28", "41 0.28", "5 -0.36", "57 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.65", "72 0.5", "8 -0.57", "9 -0.57" } }, { 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 { 122, 10, -1 } }, { 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 { "13", "1 10 donor", "1 11 cation", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 39 anion", "5 11 26 28 29 30 rings", "5 3 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 24 25 31 32 34 rings", "6 28 29 35 36 37 38 rings" } } }, count { heavy-atom 41, 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 } } }