PC-Compounds ::= { { id { id cid 9818903 }, 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 }, element { o, 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, 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 14, 4, 6, 8, 25, 5, 9, 26, 7, 27, 28, 7, 29, 30, 31, 32, 10, 33, 34, 35, 36, 37, 11, 38, 39, 12, 13, 40, 14, 15, 16, 17, 41, 18, 42, 18, 19, 43, 20, 21, 22, 44, 23, 45, 24, 46, 24, 47, 25 }, order { single, single, single, single, single, triple, 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, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 9, below 26, parity clockwise, 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 }, conformers { { x { { -15967, 10, -4 }, { -58033, 10, -4 }, { 89314, 10, -4 }, { -65978, 10, -4 }, { -79401, 10, -4 }, { -61172, 10, -4 }, { -76201, 10, -4 }, { -43712, 10, -4 }, { -67551, 10, -4 }, { -35887, 10, -4 }, { -20947, 10, -4 }, { -11577, 10, -4 }, { 685, 10, -4 }, { -2554, 10, -4 }, { 14144, 10, -4 }, { 6741, 10, -4 }, { 23724, 10, -4 }, { 20065, 10, -4 }, { 37636, 10, -4 }, { 47677, 10, -4 }, { 4097, 10, -3 }, { 61077, 10, -4 }, { 54371, 10, -4 }, { 64424, 10, -4 }, { 78151, 10, -4 }, { -61624, 10, -4 }, { -83956, 10, -4 }, { -86572, 10, -4 }, { -58804, 10, -4 }, { -56128, 10, -4 }, { -81545, 10, -4 }, { -79256, 10, -4 }, { -41598, 10, -4 }, { -40121, 10, -4 }, { -74494, 10, -4 }, { -71478, 10, -4 }, { -57988, 10, -4 }, { -39075, 10, -4 }, { -37667, 10, -4 }, { -13094, 10, -4 }, { 16675, 10, -4 }, { 3808, 10, -4 }, { 27293, 10, -4 }, { 45565, 10, -4 }, { 33504, 10, -4 }, { 68805, 10, -4 }, { 5683, 10, -3 } }, y { { 15083, 10, -4 }, { -1011, 10, -4 }, { -13053, 10, -4 }, { -5562, 10, -4 }, { -9176, 10, -4 }, { -1047, 10, -3 }, { -12319, 10, -4 }, { -558, 10, -4 }, { 5025, 10, -4 }, { 3075, 10, -4 }, { 3234, 10, -4 }, { -639, 10, -3 }, { -88, 10, -4 }, { 13095, 10, -4 }, { -4061, 10, -4 }, { 22738, 10, -4 }, { 5414, 10, -4 }, { 18571, 10, -4 }, { 1497, 10, -4 }, { 10861, 10, -4 }, { -11632, 10, -4 }, { 7088, 10, -4 }, { -15404, 10, -4 }, { -6045, 10, -4 }, { -991, 10, -3 }, { -14647, 10, -4 }, { -17791, 10, -4 }, { -892, 10, -4 }, { -6621, 10, -4 }, { -20116, 10, -4 }, { -5329, 10, -4 }, { -2247, 10, -3 }, { 6956, 10, -4 }, { -10176, 10, -4 }, { 158, 10, -3 }, { 14405, 10, -4 }, { 7207, 10, -4 }, { 12899, 10, -4 }, { -4101, 10, -4 }, { -1668, 10, -3 }, { -14271, 10, -4 }, { 32898, 10, -4 }, { 25983, 10, -4 }, { 21109, 10, -4 }, { -19185, 10, -4 }, { 14475, 10, -4 }, { -25661, 10, -4 } }, z { { 3581, 10, -4 }, { -348, 10, -4 }, { -3688, 10, -4 }, { -11841, 10, -4 }, { -5443, 10, -4 }, { 1039, 10, -3 }, { 913, 10, -3 }, { -3046, 10, -4 }, { -22681, 10, -4 }, { 9566, 10, -4 }, { 7425, 10, -4 }, { 8662, 10, -4 }, { 5269, 10, -4 }, { 2231, 10, -4 }, { 4428, 10, -4 }, { -1624, 10, -4 }, { 572, 10, -4 }, { -2389, 10, -4 }, { -335, 10, -4 }, { 2097, 10, -4 }, { -3634, 10, -4 }, { 1225, 10, -4 }, { -4506, 10, -4 }, { -2076, 10, -4 }, { -2965, 10, -4 }, { -16229, 10, -4 }, { -10446, 10, -4 }, { -5915, 10, -4 }, { 20356, 10, -4 }, { 8976, 10, -4 }, { 15673, 10, -4 }, { 11862, 10, -4 }, { -10749, 10, -4 }, { -6954, 10, -4 }, { -3042, 10, -3 }, { -18599, 10, -4 }, { -27538, 10, -4 }, { 13286, 10, -4 }, { 17656, 10, -4 }, { 11598, 10, -4 }, { 7098, 10, -4 }, { -3984, 10, -4 }, { -572, 10, -3 }, { 5021, 10, -4 }, { -5925, 10, -4 }, { 3216, 10, -4 }, { -7157, 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 "0095D31700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 517809, 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 { 35628, 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 { "10299344 5 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18343021129910021567", "5718773 13 18266459811474633730", "5758199 1 8935001468807736013", "59682541 35 11239994577503608279", "5969126 39 18341047437249195325", "59755656 215 17894345575414371235", "6081469 158 17749107765066700078", "9953998 17 12823295711347936767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49866, 10, -2 }, { 2572, 10, -2 }, { 164, 10, -2 }, { 112, 10, -2 }, { 473, 10, -2 }, { 5, 10, -1 }, { 39, 10, -2 }, { -1342, 10, -2 }, { 631, 10, -2 }, { -125, 10, -2 }, { 5, 10, -2 }, { 245, 10, -2 }, { -2, 10, -2 }, { 117, 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 { 1092312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 7, 19, 17, 8, 12, 16, 18, 3, 2, 14, 21, 4, 10, 20, 6, 13, 5, 9, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.28", "10 0.18", "11 -0.04", "12 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "18 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.07", "25 0.48", "3 -0.56", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "6 0.27", "8 0.27" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "5 1 11 12 13 14 rings", "5 2 4 5 6 7 rings", "6 13 14 15 16 17 18 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 25, 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 1 } } }