PC-Compounds ::= { { id { id cid 11949196 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 33, 33, 34 }, aid2 { 10, 11, 15, 17, 28, 32, 34, 6, 7, 8, 10, 7, 8, 9, 12, 9, 11, 35, 36, 37, 38, 39, 13, 40, 14, 41, 42, 43, 16, 17, 18, 19, 20, 21, 22, 44, 45, 23, 46, 47, 24, 48, 25, 49, 26, 50, 27, 51, 30, 32, 28, 52, 29, 53, 29, 54, 31, 55, 31, 56, 57, 58, 33, 59, 60, 61, 34, 62, 63 }, order { single, single, single, single, double, 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, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 11, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 6, bottom 13, below 40, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 4, bottom 14, below 41, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -22461, 10, -4 }, { 56722, 10, -4 }, { -46562, 10, -4 }, { 4, 10, -4 }, { 19105, 10, -4 }, { -91, 10, -3 }, { 8594, 10, -4 }, { 13307, 10, -4 }, { 12962, 10, -4 }, { -14253, 10, -4 }, { -13495, 10, -4 }, { 33825, 10, -4 }, { 20371, 10, -4 }, { -17214, 10, -4 }, { -33819, 10, -4 }, { 38429, 10, -4 }, { 43517, 10, -4 }, { 29562, 10, -4 }, { 18121, 10, -4 }, { -14826, 10, -4 }, { -22373, 10, -4 }, { -42172, 10, -4 }, { 51938, 10, -4 }, { 36495, 10, -4 }, { 25055, 10, -4 }, { -17596, 10, -4 }, { -25142, 10, -4 }, { 606, 10, -2 }, { 34242, 10, -4 }, { -52726, 10, -4 }, { -22754, 10, -4 }, { -39448, 10, -4 }, { -60279, 10, -4 }, { -5682, 10, -3 }, { -3252, 10, -4 }, { 5277, 10, -4 }, { 10776, 10, -4 }, { 15956, 10, -4 }, { 14525, 10, -4 }, { 12235, 10, -4 }, { -15848, 10, -4 }, { -11538, 10, -4 }, { -1729, 10, -3 }, { -40163, 10, -4 }, { -30557, 10, -4 }, { 31435, 10, -4 }, { 40825, 10, -4 }, { 31406, 10, -4 }, { 11392, 10, -4 }, { -10788, 10, -4 }, { -24223, 10, -4 }, { 55573, 10, -4 }, { 4365, 10, -3 }, { 23353, 10, -4 }, { -15726, 10, -4 }, { -29117, 10, -4 }, { 71233, 10, -4 }, { 39652, 10, -4 }, { -55182, 10, -4 }, { -24898, 10, -4 }, { -3138, 10, -3 }, { -68605, 10, -4 }, { -62394, 10, -4 } }, y { { -1268, 10, -4 }, { -8654, 10, -4 }, { 36479, 10, -4 }, { -8506, 10, -4 }, { -1902, 10, -4 }, { 4103, 10, -4 }, { -4609, 10, -4 }, { -15294, 10, -4 }, { 10121, 10, -4 }, { -12816, 10, -4 }, { 10461, 10, -4 }, { -634, 10, -4 }, { 12887, 10, -4 }, { -24922, 10, -4 }, { 138, 10, -3 }, { 9233, 10, -4 }, { -9233, 10, -4 }, { 23368, 10, -4 }, { 4994, 10, -4 }, { -37634, 10, -4 }, { -23536, 10, -4 }, { 12827, 10, -4 }, { 10148, 10, -4 }, { 25956, 10, -4 }, { 7582, 10, -4 }, { -48956, 10, -4 }, { -34858, 10, -4 }, { 1046, 10, -4 }, { 18064, 10, -4 }, { 10592, 10, -4 }, { -4757, 10, -3 }, { 25736, 10, -4 }, { 21393, 10, -4 }, { 34021, 10, -4 }, { 1529, 10, -4 }, { 4031, 10, -4 }, { -12774, 10, -4 }, { -24553, 10, -4 }, { -17261, 10, -4 }, { 19119, 10, -4 }, { -1486, 10, -3 }, { 15061, 10, -4 }, { 18067, 10, -4 }, { -756, 10, -3 }, { 3443, 10, -4 }, { 16256, 10, -4 }, { -17115, 10, -4 }, { 29613, 10, -4 }, { -3462, 10, -4 }, { -38843, 10, -4 }, { -13858, 10, -4 }, { 17743, 10, -4 }, { 34116, 10, -4 }, { 1408, 10, -4 }, { -58852, 10, -4 }, { -33782, 10, -4 }, { 1336, 10, -4 }, { 20071, 10, -4 }, { 574, 10, -4 }, { -56386, 10, -4 }, { 28054, 10, -4 }, { 19972, 10, -4 }, { 42777, 10, -4 } }, z { { -4729, 10, -4 }, { -9491, 10, -4 }, { -8401, 10, -4 }, { -6735, 10, -4 }, { -8235, 10, -4 }, { 2005, 10, -4 }, { -19368, 10, -4 }, { -2076, 10, -4 }, { -721, 10, -4 }, { -9322, 10, -4 }, { -3648, 10, -4 }, { -11905, 10, -4 }, { 11919, 10, -4 }, { -1129, 10, -4 }, { -13463, 10, -4 }, { -20752, 10, -4 }, { -6653, 10, -4 }, { 12469, 10, -4 }, { 232, 10, -2 }, { -6352, 10, -4 }, { 11757, 10, -4 }, { -8501, 10, -4 }, { -23917, 10, -4 }, { 24292, 10, -4 }, { 35023, 10, -4 }, { 1309, 10, -4 }, { 19418, 10, -4 }, { -18072, 10, -4 }, { 3557, 10, -3 }, { 159, 10, -4 }, { 14194, 10, -4 }, { -12493, 10, -4 }, { 4591, 10, -4 }, { 56, 10, -4 }, { 12356, 10, -4 }, { -25216, 10, -4 }, { -26369, 10, -4 }, { -736, 10, -3 }, { 8563, 10, -4 }, { -6958, 10, -4 }, { -19989, 10, -4 }, { -13408, 10, -4 }, { 3247, 10, -4 }, { -14108, 10, -4 }, { -23753, 10, -4 }, { -25217, 10, -4 }, { 315, 10, -4 }, { 3769, 10, -4 }, { 2362, 10, -3 }, { -16369, 10, -4 }, { 16324, 10, -4 }, { -30742, 10, -4 }, { 24716, 10, -4 }, { 43797, 10, -4 }, { -2755, 10, -4 }, { 29468, 10, -4 }, { -20213, 10, -4 }, { 44771, 10, -4 }, { 3559, 10, -4 }, { 20164, 10, -4 }, { -19367, 10, -4 }, { 11384, 10, -4 }, { 3219, 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 "00B6548C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1369343, 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 { 45935, 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 { "10074138 170 17977065224207092377", "10165383 225 18337682906056243717", "11049842 53 18188765046578958734", "11578080 2 18200593734726370580", "12160290 23 18043793481006092687", "12166972 35 13829840284382723321", "12549972 3 18130504240389148674", "12758862 11 18342466924594404652", "13540713 4 17988080135857055144", "14068700 675 12823007574033035396", "14347329 18 18335707130515379893", "14790565 3 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name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68476, 10, -2 }, { 1199, 10, -2 }, { 508, 10, -2 }, { 282, 10, -2 }, { 54, 10, -2 }, { 537, 10, -2 }, { 241, 10, -2 }, { -1011, 10, -2 }, { -379, 10, -2 }, { 882, 10, -2 }, { 195, 10, -2 }, { -463, 10, -2 }, { -116, 10, -2 }, { 35, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1545798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3602, 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, 12, 9, 11, 6, 17, 3, 10, 8, 13, 7, 14, 2, 16, 5, 15, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.81", "10 0.41", "11 0.27", "12 -0.11", "13 -0.14", "14 -0.14", "15 0.41", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.62", "30 -0.15", "31 -0.15", "32 0.16", "33 -0.15", "34 0.16", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.11", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "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 { 62, 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 1 cation", "1 2 acceptor", "1 3 acceptor", "5 1 4 6 10 11 rings", "6 13 18 19 24 25 29 rings", "6 14 20 21 26 27 31 rings", "6 2 12 16 17 23 28 rings", "6 3 22 30 32 33 34 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }