PC-Compounds ::= { { id { id cid 5311023 }, 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 }, element { o, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 33, 33, 34, 34 }, aid2 { 13, 14, 35, 66, 9, 13, 42, 14, 18, 45, 17, 32, 32, 62, 63, 32, 64, 65, 10, 14, 36, 12, 37, 38, 13, 15, 16, 39, 17, 40, 41, 19, 21, 20, 22, 43, 44, 23, 46, 47, 24, 48, 25, 49, 26, 50, 27, 51, 30, 31, 28, 52, 29, 53, 28, 54, 29, 55, 56, 57, 33, 58, 34, 59, 35, 60, 35, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 14, bottom 10, below 36, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -22953, 10, -4 }, { 13174, 10, -4 }, { 76575, 10, -4 }, { -7211, 10, -4 }, { 25621, 10, -4 }, { 11292, 10, -4 }, { 27423, 10, -4 }, { 5752, 10, -4 }, { 4312, 10, -4 }, { 10032, 10, -4 }, { -30641, 10, -4 }, { 15756, 10, -4 }, { -20146, 10, -4 }, { 14585, 10, -4 }, { -43739, 10, -4 }, { -32568, 10, -4 }, { 21669, 10, -4 }, { 36881, 10, -4 }, { -45751, 10, -4 }, { -36379, 10, -4 }, { -5372, 10, -3 }, { -30516, 10, -4 }, { 47425, 10, -4 }, { -57744, 10, -4 }, { -38136, 10, -4 }, { -65713, 10, -4 }, { -32275, 10, -4 }, { -67724, 10, -4 }, { -36086, 10, -4 }, { 5768, 10, -3 }, { 46967, 10, -4 }, { 14908, 10, -4 }, { 67474, 10, -4 }, { 56761, 10, -4 }, { 67014, 10, -4 }, { 1164, 10, -4 }, { 2074, 10, -4 }, { 17885, 10, -4 }, { -26595, 10, -4 }, { 7845, 10, -4 }, { 23605, 10, -4 }, { -5717, 10, -4 }, { 25772, 10, -4 }, { 29851, 10, -4 }, { 25896, 10, -4 }, { 40971, 10, -4 }, { 33403, 10, -4 }, { -3805, 10, -3 }, { -38021, 10, -4 }, { -52453, 10, -4 }, { -27659, 10, -4 }, { -59307, 10, -4 }, { -41107, 10, -4 }, { -73469, 10, -4 }, { -30698, 10, -4 }, { -77056, 10, -4 }, { -3746, 10, -3 }, { 58134, 10, -4 }, { 39059, 10, -4 }, { 75433, 10, -4 }, { 56295, 10, -4 }, { 29098, 10, -4 }, { 35368, 10, -4 }, { 8377, 10, -4 }, { -3922, 10, -4 }, { 74708, 10, -4 } }, y { { 6419, 10, -4 }, { 24522, 10, -4 }, { 373, 10, -4 }, { 9192, 10, -4 }, { 20775, 10, -4 }, { -33816, 10, -4 }, { -51508, 10, -4 }, { -54772, 10, -4 }, { 9561, 10, -4 }, { -4429, 10, -4 }, { 7519, 10, -4 }, { -11282, 10, -4 }, { 7621, 10, -4 }, { 1916, 10, -3 }, { 13952, 10, -4 }, { -6237, 10, -4 }, { -25002, 10, -4 }, { 29119, 10, -4 }, { 27631, 10, -4 }, { -7326, 10, -4 }, { 6164, 10, -4 }, { -17737, 10, -4 }, { 21481, 10, -4 }, { 33521, 10, -4 }, { -19911, 10, -4 }, { 12053, 10, -4 }, { -30323, 10, -4 }, { 25732, 10, -4 }, { -3141, 10, -3 }, { 15092, 10, -4 }, { 20775, 10, -4 }, { -45879, 10, -4 }, { 7998, 10, -4 }, { 13681, 10, -4 }, { 7292, 10, -4 }, { 13815, 10, -4 }, { -10688, 10, -4 }, { -3915, 10, -4 }, { 13886, 10, -4 }, { -12395, 10, -4 }, { -5072, 10, -4 }, { 9796, 10, -4 }, { -29181, 10, -4 }, { -23832, 10, -4 }, { 16088, 10, -4 }, { 33209, 10, -4 }, { 37646, 10, -4 }, { 33822, 10, -4 }, { 1554, 10, -4 }, { -4464, 10, -4 }, { -17265, 10, -4 }, { 44173, 10, -4 }, { -20759, 10, -4 }, { 6, 10, -1 }, { -39277, 10, -4 }, { 30319, 10, -4 }, { -4121, 10, -3 }, { 15552, 10, -4 }, { 25726, 10, -4 }, { 3037, 10, -4 }, { 13211, 10, -4 }, { -61128, 10, -4 }, { -46346, 10, -4 }, { -64244, 10, -4 }, { -52081, 10, -4 }, { 933, 10, -4 } }, z { { -18752, 10, -4 }, { 6298, 10, -4 }, { 18727, 10, -4 }, { -1966, 10, -4 }, { -12928, 10, -4 }, { -9197, 10, -4 }, { -1114, 10, -3 }, { -174, 10, -2 }, { -10595, 10, -4 }, { -13208, 10, -4 }, { 4312, 10, -4 }, { -709, 10, -4 }, { -6841, 10, -4 }, { -4673, 10, -4 }, { -68, 10, -4 }, { 10596, 10, -4 }, { -382, 10, -3 }, { -9426, 10, -4 }, { 1778, 10, -4 }, { 2397, 10, -3 }, { -5922, 10, -4 }, { 2972, 10, -4 }, { -1952, 10, -4 }, { -2229, 10, -4 }, { 2972, 10, -3 }, { -993, 10, -3 }, { 8721, 10, -4 }, { -8082, 10, -4 }, { 22095, 10, -4 }, { -8925, 10, -4 }, { 11971, 10, -4 }, { -12289, 10, -4 }, { -1976, 10, -4 }, { 18921, 10, -4 }, { 11948, 10, -4 }, { -20214, 10, -4 }, { -17444, 10, -4 }, { -20843, 10, -4 }, { 12337, 10, -4 }, { 6804, 10, -4 }, { 3749, 10, -4 }, { 8066, 10, -4 }, { 5452, 10, -4 }, { -11031, 10, -4 }, { -21929, 10, -4 }, { -18736, 10, -4 }, { -3475, 10, -4 }, { 6302, 10, -4 }, { 30016, 10, -4 }, { -77, 10, -2 }, { -7491, 10, -4 }, { -8, 10, -2 }, { 40132, 10, -4 }, { -1453, 10, -3 }, { 278, 10, -3 }, { -11215, 10, -4 }, { 2657, 10, -3 }, { -19774, 10, -4 }, { 17539, 10, -4 }, { -7464, 10, -4 }, { 29768, 10, -4 }, { -13888, 10, -4 }, { -7535, 10, -4 }, { -19895, 10, -4 }, { -18834, 10, -4 }, { 28256, 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 "00510A2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 882959, 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 { 55879, 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 { "10305334 12 17676479558109916459", "10764073 3 17895187788668441254", "10864689 126 18269004098571538502", "11007060 377 17843394344164895140", "11524674 6 18412258475683414759", "11719270 70 18412260623541706700", "12422481 6 18261113019414002422", "12655364 131 18200026236312892754", "13165054 160 18339656547056324779", "13692114 37 18340476884791924343", "13773456 30 18410292485027844791", "15064986 96 18411696548565641730", "15361156 5 16732709371705676896", "15439362 3 18265896848715165741", "15815584 197 18200333068312016509", "17913733 40 18201166515580117362", "19246450 95 18411407433137296138", "19301679 30 17752507600980340747", "21033648 29 18129083671788562088", "23559900 14 18263659376115476847", "38695281 34 18413669119469584166", "4073 2 18114465655817038832", "4403749 210 18267298923239842880", "45266715 3 18260819368516003935", "5085150 59 18339355370210130099", "563151 74 18200606821491085179", "7237137 82 11023839370085094417", "9981440 41 18412825811473450955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67777, 10, -2 }, { 1765, 10, -2 }, { 587, 10, -2 }, { 204, 10, -2 }, { 117, 10, -1 }, { 926, 10, -2 }, { -117, 10, -2 }, { -146, 10, -1 }, { -499, 10, -2 }, { -46, 10, -2 }, { 253, 10, -2 }, { -25, 10, -2 }, { 154, 10, -2 }, { 4, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1431247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3756, 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, 90, 122, 137, 88, 67, 118, 31, 81, 146, 56, 108, 128, 17, 6, 123, 30, 83, 150, 159, 115, 40, 54, 151, 131, 139, 105, 132, 66, 44, 161, 49, 166, 106, 147, 22, 116, 24, 36, 133, 85, 63, 99, 65, 18, 11, 87, 62, 103, 154, 45, 98, 127, 152, 15, 43, 155, 95, 16, 75, 94, 162, 84, 129, 156, 126, 92, 38, 125, 97, 46, 8, 33, 57, 153, 114, 86, 96, 68, 48, 138, 28, 79, 27, 130, 77, 109, 104, 93, 32, 165, 72, 50, 136, 21, 158, 82, 121, 134, 157, 29, 160, 12, 89, 70, 13, 74, 35, 143, 101, 111, 25, 163, 55, 107, 39, 117, 140, 52, 41, 69, 113, 34, 47, 112, 144, 61, 26, 149, 64, 23, 73, 19, 141, 102, 142, 4, 110, 148, 124, 9, 76, 10, 42, 14, 71, 164, 7, 119, 120, 3, 145, 53, 60, 100, 58, 37, 78, 91, 80, 2, 20, 5, 51, 135, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.57", "11 0.35", "13 0.57", "14 0.57", "15 -0.14", "16 -0.14", "17 0.25", "18 0.44", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "32 0.55", "33 -0.15", "34 -0.15", "35 0.08", "4 -0.73", "42 0.37", "45 0.37", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.7", "60 0.15", "61 0.15", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.45", "7 -0.85", "8 -0.85", "9 0.36" } }, { 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 { 13, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 7 donor", "1 8 donor", "4 6 7 8 32 cation", "6 15 19 21 24 26 28 rings", "6 16 20 22 25 27 29 rings", "6 23 30 31 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }