PC-Compounds ::= { { id { id cid 9904673 }, 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 }, element { cl, o, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 19, 14, 20, 14, 5, 6, 13, 7, 10, 22, 9, 11, 23, 8, 14, 24, 9, 12, 25, 26, 27, 11, 28, 29, 30, 31, 15, 16, 32, 33, 34, 17, 35, 18, 36, 19, 21, 19, 37, 38, 39, 40, 41, 42, 43 }, order { single, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 9, bottom 11, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 14, bottom 8, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 25, 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 }, conformers { { x { { 55829, 10, -4 }, { -9764, 10, -4 }, { -1678, 10, -4 }, { -29982, 10, -4 }, { -26963, 10, -4 }, { -26269, 10, -4 }, { -11556, 10, -4 }, { -4148, 10, -4 }, { -10836, 10, -4 }, { -32304, 10, -4 }, { -31724, 10, -4 }, { 10976, 10, -4 }, { -43926, 10, -4 }, { -7009, 10, -4 }, { 17216, 10, -4 }, { 18527, 10, -4 }, { 31076, 10, -4 }, { 32388, 10, -4 }, { 38663, 10, -4 }, { -5936, 10, -4 }, { 37418, 10, -4 }, { -31691, 10, -4 }, { -30325, 10, -4 }, { -9124, 10, -4 }, { -5806, 10, -4 }, { -7507, 10, -4 }, { -7791, 10, -4 }, { -26528, 10, -4 }, { -42701, 10, -4 }, { -41834, 10, -4 }, { -2554, 10, -3 }, { -46186, 10, -4 }, { -45636, 10, -4 }, { -51133, 10, -4 }, { 11512, 10, -4 }, { 13759, 10, -4 }, { 38156, 10, -4 }, { -8605, 10, -4 }, { -11329, 10, -4 }, { 4878, 10, -4 }, { 42688, 10, -4 }, { 30012, 10, -4 }, { 44444, 10, -4 } }, y { { 3329, 10, -4 }, { -18973, 10, -4 }, { -18432, 10, -4 }, { -3362, 10, -4 }, { 1584, 10, -4 }, { 8057, 10, -4 }, { 1253, 10, -4 }, { 9587, 10, -4 }, { 7997, 10, -4 }, { 15969, 10, -4 }, { 20299, 10, -4 }, { 794, 10, -3 }, { -7388, 10, -4 }, { -13104, 10, -4 }, { -1249, 10, -4 }, { 1563, 10, -3 }, { -2757, 10, -4 }, { 14122, 10, -4 }, { 4929, 10, -4 }, { -32715, 10, -4 }, { -12717, 10, -4 }, { -4515, 10, -4 }, { 7278, 10, -4 }, { 5442, 10, -4 }, { 20146, 10, -4 }, { 16209, 10, -4 }, { -121, 10, -3 }, { 22656, 10, -4 }, { 16229, 10, -4 }, { 22738, 10, -4 }, { 29223, 10, -4 }, { -15819, 10, -4 }, { -10899, 10, -4 }, { 582, 10, -4 }, { -7435, 10, -4 }, { 22806, 10, -4 }, { 20182, 10, -4 }, { -36154, 10, -4 }, { -38767, 10, -4 }, { -33756, 10, -4 }, { -2041, 10, -3 }, { -17859, 10, -4 }, { -7769, 10, -4 } }, z { { 1869, 10, -4 }, { -1141, 10, -4 }, { 20493, 10, -4 }, { -4815, 10, -4 }, { 8764, 10, -4 }, { -13343, 10, -4 }, { 10598, 10, -4 }, { -228, 10, -4 }, { -14125, 10, -4 }, { 8756, 10, -4 }, { -5918, 10, -4 }, { 228, 10, -4 }, { -6445, 10, -4 }, { 10854, 10, -4 }, { -8181, 10, -4 }, { 9056, 10, -4 }, { -7758, 10, -4 }, { 9476, 10, -4 }, { 1069, 10, -4 }, { -2286, 10, -4 }, { -16924, 10, -4 }, { 16559, 10, -4 }, { -23494, 10, -4 }, { 20464, 10, -4 }, { 2399, 10, -4 }, { -20611, 10, -4 }, { -19205, 10, -4 }, { 1522, 10, -3 }, { 12233, 10, -4 }, { -9392, 10, -4 }, { -7324, 10, -4 }, { 176, 10, -4 }, { -16681, 10, -4 }, { -4358, 10, -4 }, { -1502, 10, -3 }, { 15679, 10, -4 }, { 16418, 10, -4 }, { -12314, 10, -4 }, { 5061, 10, -4 }, { -98, 10, -3 }, { -11184, 10, -4 }, { -23148, 10, -4 }, { -2371, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0097222100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 626433, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10366900 7 17989210395245608008", "10863032 1 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18343022194650200580", "3286 77 18273496771057867325", "3323516 105 18342742866708771359", "3380486 145 17766284558384177427", "465052 167 16444780296479003497", "5104073 3 17561085761298481682", "5845 1 10410556454271706675", "59755656 215 18409729535084719807", "633830 44 18272090435546187749", "69090 78 18341327889759419127", "77492 1 15769780152015371644", "81228 2 17900543676936477491", "90525 40 16732978713198699256", "9709674 26 18202005464490055638", "9981440 41 16768692113705684128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41732, 10, -2 }, { 828, 10, -2 }, { 229, 10, -2 }, { 147, 10, -2 }, { 638, 10, -2 }, { 157, 10, -2 }, { -7, 10, -2 }, { -174, 10, -2 }, { 133, 10, -2 }, { -83, 10, -2 }, { -26, 10, -2 }, { -1, 10, -1 }, { 23, 10, -2 }, { 91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 883704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2357, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 18, 23, 5, 24, 2, 16, 8, 10, 9, 17, 15, 7, 12, 6, 4, 19, 11, 1, 20, 14, 13, 21, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "12 -0.14", "13 0.27", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.18", "2 -0.43", "20 0.28", "21 0.14", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "5 0.27", "6 0.27", "7 0.06", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 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 { "4", "1 3 acceptor", "1 4 cation", "6 12 15 16 17 18 19 rings", "8 4 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }