PC-Compounds ::= { { id { id cid 68684143 }, 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 { cl, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 22, 36, 13, 15, 51, 14, 52, 53, 15, 19, 17, 19, 9, 10, 13, 37, 9, 11, 14, 38, 39, 40, 12, 41, 42, 12, 43, 44, 45, 46, 47, 48, 49, 50, 16, 17, 18, 20, 21, 54, 23, 22, 55, 22, 56, 24, 57, 25, 58, 26, 27, 29, 59, 30, 60, 29, 30, 31, 61, 62, 32, 33, 34, 63, 35, 64, 36, 65, 36, 66 }, order { single, single, single, single, single, single, single, 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, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 13, below 37, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 14, below 38, parity any, type tetrahedral }, planar { left 23, ltop 19, lbottom 57, right 24, rtop 58, rbottom 25, parity opposite, 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, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 42049, 10, -4 }, { -107396, 10, -4 }, { 41928, 10, -4 }, { 49645, 10, -4 }, { 19185, 10, -4 }, { 11116, 10, -4 }, { 53797, 10, -4 }, { 51515, 10, -4 }, { 5243, 10, -3 }, { 65328, 10, -4 }, { 63302, 10, -4 }, { 64492, 10, -4 }, { 40641, 10, -4 }, { 51007, 10, -4 }, { 31669, 10, -4 }, { 34653, 10, -4 }, { 2371, 10, -3 }, { 47778, 10, -4 }, { 9537, 10, -4 }, { 26301, 10, -4 }, { 50078, 10, -4 }, { 39325, 10, -4 }, { -4097, 10, -4 }, { -15149, 10, -4 }, { -28965, 10, -4 }, { -32067, 10, -4 }, { -38941, 10, -4 }, { -55122, 10, -4 }, { -45145, 10, -4 }, { -5202, 10, -3 }, { -68688, 10, -4 }, { -73456, 10, -4 }, { -76996, 10, -4 }, { -86532, 10, -4 }, { -90071, 10, -4 }, { -94839, 10, -4 }, { 5631, 10, -3 }, { 42217, 10, -4 }, { 4366, 10, -3 }, { 61161, 10, -4 }, { 74763, 10, -4 }, { 66021, 10, -4 }, { 72662, 10, -4 }, { 62229, 10, -4 }, { 73445, 10, -4 }, { 55931, 10, -4 }, { 32773, 10, -4 }, { 37514, 10, -4 }, { 42525, 10, -4 }, { 60101, 10, -4 }, { 49418, 10, -4 }, { 41033, 10, -4 }, { 48753, 10, -4 }, { 56414, 10, -4 }, { 17949, 10, -4 }, { 60264, 10, -4 }, { -4917, 10, -4 }, { -14178, 10, -4 }, { -24661, 10, -4 }, { -36712, 10, -4 }, { -47035, 10, -4 }, { -5951, 10, -3 }, { -67461, 10, -4 }, { -7363, 10, -3 }, { -90276, 10, -4 }, { -96527, 10, -4 } }, y { { 65631, 10, -4 }, { -18967, 10, -4 }, { 363, 10, -4 }, { -63371, 10, -4 }, { 4057, 10, -4 }, { 25945, 10, -4 }, { -20941, 10, -4 }, { -42315, 10, -4 }, { -36247, 10, -4 }, { -16536, 10, -4 }, { -3775, 10, -3 }, { -22541, 10, -4 }, { -14087, 10, -4 }, { -57573, 10, -4 }, { 9096, 10, -4 }, { 22359, 10, -4 }, { 30651, 10, -4 }, { 2739, 10, -3 }, { 12906, 10, -4 }, { 43993, 10, -4 }, { 40761, 10, -4 }, { 4907, 10, -3 }, { 7897, 10, -4 }, { 15248, 10, -4 }, { 10126, 10, -4 }, { -1701, 10, -4 }, { 17104, 10, -4 }, { 429, 10, -4 }, { -6549, 10, -4 }, { 12255, 10, -4 }, { -4595, 10, -4 }, { -11997, 10, -4 }, { -2049, 10, -4 }, { -16853, 10, -4 }, { -6905, 10, -4 }, { -14307, 10, -4 }, { -17799, 10, -4 }, { -38811, 10, -4 }, { -39174, 10, -4 }, { -40469, 10, -4 }, { -19815, 10, -4 }, { -563, 10, -3 }, { -41961, 10, -4 }, { -41385, 10, -4 }, { -19762, 10, -4 }, { -18317, 10, -4 }, { -17442, 10, -4 }, { -16834, 10, -4 }, { -60738, 10, -4 }, { -61497, 10, -4 }, { 3959, 10, -4 }, { -60073, 10, -4 }, { -73491, 10, -4 }, { 21164, 10, -4 }, { 5059, 10, -3 }, { 44546, 10, -4 }, { -2695, 10, -4 }, { 25787, 10, -4 }, { -7386, 10, -4 }, { 26367, 10, -4 }, { -15931, 10, -4 }, { 18186, 10, -4 }, { -13969, 10, -4 }, { 3397, 10, -4 }, { -22559, 10, -4 }, { -4986, 10, -4 } }, z { { -746, 10, -3 }, { -625, 10, -4 }, { 8501, 10, -4 }, { -15085, 10, -4 }, { 5669, 10, -4 }, { -372, 10, -4 }, { 11432, 10, -4 }, { -2574, 10, -4 }, { 11511, 10, -4 }, { 231, 10, -3 }, { -11264, 10, -4 }, { -11705, 10, -4 }, { 7641, 10, -4 }, { -1817, 10, -4 }, { 5495, 10, -4 }, { 2503, 10, -4 }, { -455, 10, -4 }, { 2384, 10, -4 }, { 2686, 10, -4 }, { -35, 10, -2 }, { -693, 10, -4 }, { -3638, 10, -4 }, { 2755, 10, -4 }, { 19, 10, -4 }, { -8, 10, -3 }, { 6633, 10, -4 }, { -6888, 10, -4 }, { -268, 10, -4 }, { 6539, 10, -4 }, { -6983, 10, -4 }, { -353, 10, -4 }, { 10467, 10, -4 }, { -11264, 10, -4 }, { 10375, 10, -4 }, { -11357, 10, -4 }, { -539, 10, -4 }, { 21659, 10, -4 }, { -7251, 10, -4 }, { 17418, 10, -4 }, { 1667, 10, -3 }, { 688, 10, -3 }, { 1588, 10, -4 }, { -7369, 10, -4 }, { -21549, 10, -4 }, { -17388, 10, -4 }, { -17093, 10, -4 }, { 1451, 10, -3 }, { -249, 10, -3 }, { 436, 10, -3 }, { 2875, 10, -4 }, { 14322, 10, -4 }, { -19424, 10, -4 }, { -14293, 10, -4 }, { 4545, 10, -4 }, { -5824, 10, -4 }, { -776, 10, -4 }, { 5023, 10, -4 }, { -25, 10, -2 }, { 12179, 10, -4 }, { -12129, 10, -4 }, { 11684, 10, -4 }, { -12158, 10, -4 }, { 19311, 10, -4 }, { -20042, 10, -4 }, { 18823, 10, -4 }, { -19877, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0418096F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1066906, 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 { 50928, 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 { "10319688 140 18410295826538644844", "10411042 1 18264202518624175800", "10951579 204 16371272334956001629", "11607047 191 17271146946922949592", "11621639 208 18191030199267477362", "117089 54 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17762616192805786306", "9555976 147 17416696747999765185", "9831232 110 18336260150430540406", "9962374 69 18340477949991195215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71554, 10, -2 }, { 2933, 10, -2 }, { 86, 10, -1 }, { 108, 10, -2 }, { 7961, 10, -2 }, { 35, 10, -2 }, { 1, 10, -1 }, { -2766, 10, -2 }, { 285, 10, -2 }, { -301, 10, -1 }, { 296, 10, -2 }, { -13, 10, -2 }, { -79, 10, -2 }, { 167, 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 { 1552148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3914, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 17, 7, 32, 16, 26, 12, 11, 18, 39, 10, 24, 27, 14, 15, 9, 6, 34, 20, 19, 33, 31, 25, 13, 28, 35, 30, 4, 37, 8, 22, 23, 38, 2, 36, 21, 1, 29, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "13 0.37", "14 0.27", "15 0.41", "17 0.31", "18 -0.15", "19 0.65", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.18", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.87", "30 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.99", "5 -0.62", "51 0.4", "52 0.36", "53 0.36", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15" } }, { 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 { "10", "1 3 donor", "1 4 cation", "1 4 donor", "3 3 5 15 cation", "3 5 6 19 cation", "6 16 17 18 20 21 22 rings", "6 25 26 27 28 29 30 rings", "6 31 32 33 34 35 36 rings", "6 5 6 15 16 17 19 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }