PC-Compounds ::= { { id { id cid 45105434 }, 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 }, element { f, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 14, 13, 23, 33, 21, 8, 9, 12, 10, 11, 13, 16, 21, 45, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 15, 16, 17, 18, 42, 19, 20, 43, 20, 44, 23, 46, 47, 22, 25, 27, 29, 25, 26, 30, 48, 28, 31, 28, 49, 50, 32, 51, 52, 53, 54, 55, 56, 57, 33, 58, 59 }, order { single, double, single, single, double, 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, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 7, lbottom 13, right 19, rtop 23, rbottom 46, parity same, type planar } }, 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 }, conformers { { x { { 57766, 10, -4 }, { -494, 10, -3 }, { -40426, 10, -4 }, { -4113, 10, -4 }, { 3222, 10, -3 }, { 8746, 10, -4 }, { -20273, 10, -4 }, { 30332, 10, -4 }, { 19977, 10, -4 }, { 21091, 10, -4 }, { 11038, 10, -4 }, { 43598, 10, -4 }, { -3518, 10, -4 }, { 5631, 10, -3 }, { 42209, 10, -4 }, { -15719, 10, -4 }, { 67633, 10, -4 }, { 53534, 10, -4 }, { -21277, 10, -4 }, { 66246, 10, -4 }, { -14167, 10, -4 }, { -2072, 10, -3 }, { -33395, 10, -4 }, { -19339, 10, -4 }, { -13184, 10, -4 }, { -33032, 10, -4 }, { -34413, 10, -4 }, { -40569, 10, -4 }, { -3924, 10, -3 }, { -11068, 10, -4 }, { -39844, 10, -4 }, { -50591, 10, -4 }, { -50873, 10, -4 }, { 25927, 10, -4 }, { 39771, 10, -4 }, { 22358, 10, -4 }, { 14546, 10, -4 }, { 18993, 10, -4 }, { 25898, 10, -4 }, { 15858, 10, -4 }, { 1661, 10, -4 }, { 32471, 10, -4 }, { 7753, 10, -3 }, { 52457, 10, -4 }, { -28388, 10, -4 }, { -16666, 10, -4 }, { 75064, 10, -4 }, { -2497, 10, -4 }, { -40719, 10, -4 }, { -5126, 10, -3 }, { -35815, 10, -4 }, { -554, 10, -4 }, { -11363, 10, -4 }, { -14642, 10, -4 }, { -50556, 10, -4 }, { -38883, 10, -4 }, { -35599, 10, -4 }, { -5768, 10, -3 }, { -57487, 10, -4 } }, y { { 16092, 10, -4 }, { 20843, 10, -4 }, { 19704, 10, -4 }, { -5743, 10, -4 }, { 6975, 10, -4 }, { 19612, 10, -4 }, { 5893, 10, -4 }, { 9119, 10, -4 }, { 6323, 10, -4 }, { 21033, 10, -4 }, { 18361, 10, -4 }, { -78, 10, -4 }, { 19766, 10, -4 }, { 4717, 10, -4 }, { -11915, 10, -4 }, { 18506, 10, -4 }, { -2323, 10, -4 }, { -18954, 10, -4 }, { 29827, 10, -4 }, { -14159, 10, -4 }, { -5548, 10, -4 }, { -18408, 10, -4 }, { 30721, 10, -4 }, { -42194, 10, -4 }, { -30126, 10, -4 }, { -42544, 10, -4 }, { -18759, 10, -4 }, { -30826, 10, -4 }, { 42113, 10, -4 }, { -54612, 10, -4 }, { -55345, 10, -4 }, { 37819, 10, -4 }, { 2411, 10, -3 }, { 46, 10, -4 }, { 10923, 10, -4 }, { 6381, 10, -4 }, { -2934, 10, -4 }, { 21934, 10, -4 }, { 3035, 10, -3 }, { 27631, 10, -4 }, { 17385, 10, -4 }, { -16027, 10, -4 }, { 1413, 10, -4 }, { -28189, 10, -4 }, { 5098, 10, -4 }, { 39363, 10, -4 }, { -19644, 10, -4 }, { -29862, 10, -4 }, { -995, 10, -3 }, { -30939, 10, -4 }, { 52277, 10, -4 }, { -52625, 10, -4 }, { -58899, 10, -4 }, { -62024, 10, -4 }, { -53882, 10, -4 }, { -62625, 10, -4 }, { -59541, 10, -4 }, { 43947, 10, -4 }, { 16442, 10, -4 } }, z { { 5102, 10, -4 }, { 27075, 10, -4 }, { -9909, 10, -4 }, { 16249, 10, -4 }, { -903, 10, -4 }, { 8339, 10, -4 }, { 4225, 10, -4 }, { 13543, 10, -4 }, { -9019, 10, -4 }, { 16029, 10, -4 }, { -6082, 10, -4 }, { -4999, 10, -4 }, { 14882, 10, -4 }, { -1843, 10, -4 }, { -12247, 10, -4 }, { 6665, 10, -4 }, { -5937, 10, -4 }, { -16342, 10, -4 }, { 209, 10, -3 }, { -13188, 10, -4 }, { 919, 10, -3 }, { 565, 10, -3 }, { -6183, 10, -4 }, { 1645, 10, -4 }, { 4966, 10, -4 }, { -994, 10, -4 }, { 301, 10, -3 }, { -312, 10, -4 }, { -11212, 10, -4 }, { 971, 10, -4 }, { -4571, 10, -4 }, { -18494, 10, -4 }, { -17397, 10, -4 }, { 17874, 10, -4 }, { 1879, 10, -3 }, { -19725, 10, -4 }, { -6746, 10, -4 }, { 26733, 10, -4 }, { 12809, 10, -4 }, { -9417, 10, -4 }, { -11598, 10, -4 }, { -1475, 10, -3 }, { -348, 10, -3 }, { -21957, 10, -4 }, { -1817, 10, -4 }, { 4607, 10, -4 }, { -16369, 10, -4 }, { 6966, 10, -4 }, { 3754, 10, -4 }, { -2268, 10, -4 }, { -9852, 10, -4 }, { 3326, 10, -4 }, { -9098, 10, -4 }, { 8193, 10, -4 }, { -6345, 10, -4 }, { 355, 10, -3 }, { -13749, 10, -4 }, { -2387, 10, -3 }, { -21156, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02B0411A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 103502, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45675, 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 { "10010297 198 16315592323202415827", "10258939 38 18049712225070534008", "10290309 65 18267318533607264526", "10940486 97 18259993681932690244", "11200772 48 18261679164321854436", "11285246 1 18126536090350703591", "11991303 11 18260269607826828599", "12202916 173 17772456903673166214", "12293681 25 17985527069572763161", "12788726 201 18042679696916733153", "12977781 61 18129084779678783584", "13540713 4 18200581631382079936", "1361 87 17914923966874420726", "13690498 29 18335711597133388834", "14659021 117 18264489666741033690", "14866123 147 18200329787585068083", "15439362 3 17614279966668858933", "15530120 55 17970375761436118878", "15773216 30 17905041449100062989", "15803439 3 18117258278191809325", "16993438 75 18343297080656807535", "17627616 140 18120935010552348863", "19301676 85 17836937698386248182", "19958102 18 18337108960464116772", "21033650 10 17968372446074459242", "21344244 181 18343291549461213405", "22849339 104 18410292493074213485", "23559900 14 17983013650152803123", "23572383 38 18201722817398781934", "244849 19 17844790650569541704", "24771750 20 17688299098446622189", "25025965 108 16555363446625624414", "255183 313 18196961953519892129", "3103668 31 18262226833815644159", "4015057 19 17917988352619899616", "4017518 198 18192154789567289374", "4409770 3 18409168810013846467", "44802255 64 18114756910375844884", "45266715 3 18053103917266991542", "5085150 59 18268980999957961850", "508706 21 18411696616710014367", "59755656 520 18199196105076185057", "6376802 90 18339911689024716720", "6669772 16 18123473778668700703", "70634741 139 18411707621049170964", "9961470 85 18195800766131083890" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6393, 10, -1 }, { 136, 10, -1 }, { 746, 10, -2 }, { 167, 10, -2 }, { 2181, 10, -2 }, { 903, 10, -2 }, { -31, 10, -2 }, { -104, 10, -2 }, { 795, 10, -2 }, { -1557, 10, -2 }, { 143, 10, -2 }, { 1, 10, -2 }, { -135, 10, -2 }, { 384, 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 { 1387742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 95, 55, 117, 123, 2, 124, 122, 70, 115, 34, 51, 113, 83, 32, 62, 89, 31, 96, 77, 63, 80, 41, 72, 37, 71, 94, 68, 121, 84, 119, 9, 85, 111, 106, 29, 98, 118, 108, 57, 22, 54, 99, 14, 74, 114, 53, 86, 13, 64, 116, 56, 93, 87, 45, 35, 82, 92, 24, 104, 38, 78, 12, 73, 7, 19, 81, 30, 91, 97, 79, 27, 125, 66, 49, 50, 109, 52, 46, 48, 76, 20, 16, 120, 88, 58, 61, 40, 103, 90, 110, 36, 100, 15, 75, 65, 11, 23, 112, 21, 47, 105, 42, 101, 67, 44, 102, 60, 8, 25, 107, 10, 43, 18, 17, 69, 33, 59, 26, 39, 4, 28, 6, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.19", "10 0.3", "11 0.3", "12 0.1", "13 0.62", "14 0.19", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.57", "20 -0.15", "21 0.54", "22 0.09", "23 0.09", "24 -0.14", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 0.14", "31 0.14", "32 -0.15", "33 -0.01", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "58 0.15", "59 0.15", "6 -0.66", "7 -0.54", "8 0.37", "9 0.37" } }, { 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 { 82, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 3 23 29 32 33 rings", "6 12 14 15 17 18 20 rings", "6 22 24 25 26 27 28 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }