PC-Compounds ::= { { id { id cid 11132282 }, 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 { 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 2, 13, 37, 3, 4, 6, 5, 7, 28, 8, 29, 30, 8, 31, 32, 9, 10, 9, 33, 34, 35, 36, 11, 12, 38, 39, 14, 15, 16, 40, 41, 17, 18, 19, 42, 43, 20, 44, 21, 45, 46, 22, 47, 23, 48, 24, 49, 50, 25, 51, 52, 53, 54, 55, 26, 56, 26, 57, 58, 59, 60, 27, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 4, bottom 3, below 6, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 7, bottom 5, below 28, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 9, lbottom 14, right 15, rtop 44, rbottom 20, 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 { { -25832, 10, -4 }, { -15291, 10, -4 }, { -18077, 10, -4 }, { -14765, 10, -4 }, { -16158, 10, -4 }, { -2263, 10, -4 }, { -8153, 10, -4 }, { -20937, 10, -4 }, { 1605, 10, -4 }, { 455, 10, -3 }, { 13339, 10, -4 }, { 18402, 10, -4 }, { -29753, 10, -4 }, { 20217, 10, -4 }, { 17636, 10, -4 }, { 25372, 10, -4 }, { -23648, 10, -4 }, { -39816, 10, -4 }, { 25259, 10, -4 }, { 29726, 10, -4 }, { 39317, 10, -4 }, { -27607, 10, -4 }, { -43773, 10, -4 }, { 32363, 10, -4 }, { 41862, 10, -4 }, { -37668, 10, -4 }, { 54089, 10, -4 }, { -28302, 10, -4 }, { -4424, 10, -4 }, { -2012, 10, -3 }, { -2189, 10, -3 }, { -5611, 10, -4 }, { -3694, 10, -4 }, { -13242, 10, -4 }, { -31879, 10, -4 }, { -17724, 10, -4 }, { -26043, 10, -4 }, { -1463, 10, -4 }, { 4979, 10, -4 }, { 24864, 10, -4 }, { 17463, 10, -4 }, { 28798, 10, -4 }, { 1344, 10, -3 }, { 11816, 10, -4 }, { 19435, 10, -4 }, { 26136, 10, -4 }, { -15956, 10, -4 }, { -4497, 10, -3 }, { 17073, 10, -4 }, { 3224, 10, -3 }, { 31977, 10, -4 }, { 27414, 10, -4 }, { 45621, 10, -4 }, { 44103, 10, -4 }, { 38916, 10, -4 }, { -22889, 10, -4 }, { -51667, 10, -4 }, { 40988, 10, -4 }, { 25602, 10, -4 }, { 35954, 10, -4 }, { 39643, 10, -4 }, { 44185, 10, -4 }, { -4077, 10, -3 }, { 6264, 10, -3 }, { 56805, 10, -4 }, { 52241, 10, -4 } }, y { { 4568, 10, -4 }, { 12942, 10, -4 }, { 1619, 10, -3 }, { 2649, 10, -3 }, { 31334, 10, -4 }, { 5352, 10, -4 }, { 7994, 10, -4 }, { 36425, 10, -4 }, { 2838, 10, -4 }, { 1516, 10, -4 }, { -4087, 10, -4 }, { 7853, 10, -4 }, { -7391, 10, -4 }, { 1671, 10, -4 }, { -15148, 10, -4 }, { 3571, 10, -4 }, { -19325, 10, -4 }, { -751, 10, -3 }, { 15922, 10, -4 }, { -23566, 10, -4 }, { 9539, 10, -4 }, { -31378, 10, -4 }, { -19564, 10, -4 }, { 21458, 10, -4 }, { -18796, 10, -4 }, { -31497, 10, -4 }, { -27401, 10, -4 }, { 14217, 10, -4 }, { 29525, 10, -4 }, { 26544, 10, -4 }, { 35596, 10, -4 }, { 33955, 10, -4 }, { 14148, 10, -4 }, { -454, 10, -4 }, { 36056, 10, -4 }, { 46695, 10, -4 }, { 423, 10, -3 }, { 5024, 10, -4 }, { -9322, 10, -4 }, { 5272, 10, -4 }, { 18788, 10, -4 }, { -445, 10, -3 }, { 1392, 10, -4 }, { -19203, 10, -4 }, { 6714, 10, -4 }, { -7359, 10, -4 }, { -19483, 10, -4 }, { 1605, 10, -4 }, { 22711, 10, -4 }, { 15988, 10, -4 }, { -23663, 10, -4 }, { -33972, 10, -4 }, { 6274, 10, -4 }, { 6371, 10, -4 }, { 20478, 10, -4 }, { -40676, 10, -4 }, { -19671, 10, -4 }, { 1527, 10, -3 }, { 21849, 10, -4 }, { 31609, 10, -4 }, { -19098, 10, -4 }, { -8377, 10, -4 }, { -40885, 10, -4 }, { -2383, 10, -3 }, { -27038, 10, -4 }, { -37841, 10, -4 } }, z { { -11527, 10, -4 }, { -6208, 10, -4 }, { 8649, 10, -4 }, { -13469, 10, -4 }, { 9806, 10, -4 }, { -5876, 10, -4 }, { 16912, 10, -4 }, { -3686, 10, -4 }, { 6745, 10, -4 }, { -18615, 10, -4 }, { 11176, 10, -4 }, { -19767, 10, -4 }, { -5769, 10, -4 }, { 23423, 10, -4 }, { 4641, 10, -4 }, { -32685, 10, -4 }, { -9628, 10, -4 }, { 3891, 10, -4 }, { 20997, 10, -4 }, { 7669, 10, -4 }, { -33736, 10, -4 }, { -383, 10, -3 }, { 9689, 10, -4 }, { 33251, 10, -4 }, { -334, 10, -4 }, { 5829, 10, -4 }, { 2452, 10, -4 }, { 11935, 10, -4 }, { -15505, 10, -4 }, { -23024, 10, -4 }, { 18096, 10, -4 }, { 11288, 10, -4 }, { 24768, 10, -4 }, { 21707, 10, -4 }, { -427, 10, -3 }, { -5639, 10, -4 }, { -217, 10, -2 }, { -27107, 10, -4 }, { -1991, 10, -3 }, { -11347, 10, -4 }, { -1966, 10, -3 }, { 26375, 10, -4 }, { 32044, 10, -4 }, { -3571, 10, -4 }, { -41346, 10, -4 }, { -33053, 10, -4 }, { -17287, 10, -4 }, { 6787, 10, -4 }, { 18394, 10, -4 }, { 12534, 10, -4 }, { 1838, 10, -3 }, { 5058, 10, -4 }, { -25401, 10, -4 }, { -43054, 10, -4 }, { -33665, 10, -4 }, { -6873, 10, -4 }, { 17149, 10, -4 }, { 35925, 10, -4 }, { 41851, 10, -4 }, { 31287, 10, -4 }, { -11071, 10, -4 }, { 2183, 10, -4 }, { 10323, 10, -4 }, { -3372, 10, -4 }, { 1305, 10, -3 }, { -274, 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 "00A9DD7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742266, 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 { 40924, 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 { "11578080 2 18411409601125511648", "12035759 4 18042708228310900382", "12553582 1 18191308389257954239", "12633257 1 17203327831736564307", "12788726 201 18266203706410220247", "13583140 156 18058710447922428400", "14223421 5 18199163200866974120", "15664445 248 18122353642207471101", "17349148 13 17385726949876638804", "1813 80 17531791537345137475", "21033648 29 17613695043399240608", "23419403 2 17202783577923326157", "23557571 272 18189876730106855825", "23559900 14 18336813226369952384", "2818148 4 18336565840327507256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55067, 10, -2 }, { 804, 10, -2 }, { 405, 10, -2 }, { 301, 10, -2 }, { 343, 10, -2 }, { 2, 10, -2 }, { -92, 10, -2 }, { -674, 10, -2 }, { 25, 10, -2 }, { -204, 10, -2 }, { 81, 10, -2 }, { 451, 10, -2 }, { 205, 10, -2 }, { 45, 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 { 1140537, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 64, 24, 65, 18, 35, 60, 37, 62, 15, 61, 11, 38, 71, 45, 27, 30, 47, 41, 31, 5, 20, 10, 40, 25, 49, 34, 56, 50, 14, 32, 29, 63, 53, 69, 42, 68, 8, 22, 46, 52, 6, 70, 13, 39, 44, 51, 66, 43, 57, 12, 28, 59, 23, 33, 19, 17, 21, 4, 16, 3, 9, 26, 48, 2, 67, 36, 55, 58, 72, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.87", "10 0.14", "11 -0.14", "13 0.1", "14 0.14", "15 -0.29", "17 -0.15", "18 -0.15", "2 0.51", "20 0.14", "22 -0.15", "23 -0.15", "26 -0.15", "37 0.4", "44 0.15", "47 0.15", "48 0.15", "56 0.15", "57 0.15", "6 -0.28", "63 0.15", "7 0.14", "9 -0.14" } }, { 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 { 108, 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 { "8", "1 1 cation", "1 1 donor", "1 21 hydrophobe", "1 24 hydrophobe", "1 27 hydrophobe", "5 2 3 4 5 8 rings", "5 2 3 6 7 9 rings", "6 13 17 18 22 23 26 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }