PC-Compounds ::= { { id { id cid 70119808 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 17, 9, 19, 13, 20, 16, 18, 16, 19, 8, 9, 10, 11, 12, 14, 23, 13, 24, 13, 25, 15, 16, 26, 27, 28, 31, 32, 33, 21, 29, 30, 22, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, 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, single, single } }, stereo { planar { left 10, ltop 7, lbottom 23, right 14, rtop 15, rbottom 16, parity same, 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 }, conformers { { x { { -2369, 10, -4 }, { -10728, 10, -4 }, { -45611, 10, -4 }, { 41164, 10, -4 }, { 3319, 10, -3 }, { -16821, 10, -4 }, { -6143, 10, -4 }, { -10675, 10, -4 }, { -14873, 10, -4 }, { 7816, 10, -4 }, { -23937, 10, -4 }, { -28136, 10, -4 }, { -32667, 10, -4 }, { 18052, 10, -4 }, { 17047, 10, -4 }, { 31423, 10, -4 }, { -1694, 10, -4 }, { 54576, 10, -4 }, { -12278, 10, -4 }, { -53992, 10, -4 }, { 64113, 10, -4 }, { -7456, 10, -4 }, { 9454, 10, -4 }, { -27486, 10, -4 }, { -34443, 10, -4 }, { 21809, 10, -4 }, { 671, 10, -3 }, { 22046, 10, -4 }, { 55634, 10, -4 }, { 568, 10, -2 }, { 568, 10, -3 }, { 1451, 10, -4 }, { -11399, 10, -4 }, { -63923, 10, -4 }, { -55162, 10, -4 }, { -50512, 10, -4 }, { 7448, 10, -3 }, { 61894, 10, -4 }, { 63038, 10, -4 }, { -13269, 10, -4 }, { -8814, 10, -4 }, { 3174, 10, -4 } }, y { { -25915, 10, -4 }, { 1916, 10, -3 }, { -13217, 10, -4 }, { -3684, 10, -4 }, { 11836, 10, -4 }, { 24667, 10, -4 }, { -3276, 10, -4 }, { -16269, 10, -4 }, { 6377, 10, -4 }, { 247, 10, -4 }, { -19611, 10, -4 }, { 3036, 10, -4 }, { -9958, 10, -4 }, { -65, 10, -3 }, { -4924, 10, -4 }, { 3427, 10, -4 }, { -27271, 10, -4 }, { -849, 10, -4 }, { 27756, 10, -4 }, { -286, 10, -3 }, { -9531, 10, -4 }, { 41509, 10, -4 }, { 3579, 10, -4 }, { -29735, 10, -4 }, { 1096, 10, -3 }, { -1468, 10, -3 }, { -5748, 10, -4 }, { 2359, 10, -4 }, { -299, 10, -3 }, { 9722, 10, -4 }, { -34996, 10, -4 }, { -17906, 10, -4 }, { -30384, 10, -4 }, { -7206, 10, -4 }, { 5298, 10, -4 }, { 69, 10, -3 }, { -7617, 10, -4 }, { -20136, 10, -4 }, { -7634, 10, -4 }, { 45406, 10, -4 }, { 48158, 10, -4 }, { 41151, 10, -4 } }, z { { -8719, 10, -4 }, { 5799, 10, -4 }, { 6605, 10, -4 }, { 5286, 10, -4 }, { -9726, 10, -4 }, { -16122, 10, -4 }, { -1542, 10, -4 }, { -3819, 10, -4 }, { 3474, 10, -4 }, { -443, 10, -3 }, { -1079, 10, -4 }, { 6215, 10, -4 }, { 3937, 10, -4 }, { 427, 10, -3 }, { 18636, 10, -4 }, { -1024, 10, -4 }, { -22895, 10, -4 }, { 1159, 10, -4 }, { -5186, 10, -4 }, { 11712, 10, -4 }, { 9084, 10, -4 }, { -1636, 10, -4 }, { -14657, 10, -4 }, { -2841, 10, -4 }, { 10112, 10, -4 }, { 20053, 10, -4 }, { 22113, 10, -4 }, { 25112, 10, -4 }, { -9534, 10, -4 }, { 2992, 10, -4 }, { -25243, 10, -4 }, { -27601, 10, -4 }, { -26887, 10, -4 }, { 13252, 10, -4 }, { 4496, 10, -4 }, { 21472, 10, -4 }, { 6178, 10, -4 }, { 7495, 10, -4 }, { 19815, 10, -4 }, { 6757, 10, -4 }, { -10212, 10, -4 }, { 87, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042DF18000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783628, 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 { 30448, 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 { "11595378 159 18116126984001442448", "12236239 1 18114465638494296578", "12403814 3 18412262860955676736", "12553582 1 18262785371698266915", "12633257 1 17703793669106476690", "12788726 201 18041550356651403033", "13140716 1 18198061584694809658", "14142880 1 18130514015956546289", "14251751 93 18335697183819385426", "14910302 57 17916602976758458710", "14955137 171 18195553569192475147", "15490181 8 17761759677188638397", "1601671 61 18340779191124625657", "200 152 17458060482203614218", "20600515 1 18129955601224481253", "21029758 27 18262807388185727617", "21330990 113 18201733820703931073", "21339142 126 18410851070676873054", "22182313 1 18128261090861169758", "2297311 6 18410866451540290100", "23402539 116 18272083924560214479", "23557571 272 18409453552849071036", "23598288 3 18189875557485896922", "2748010 2 18124895477653339911", "3250762 1 17836939897297668167", "34934 24 18121223335642862788", "350125 39 18125736585998372319", "4409770 3 18187633662436437149", "465052 167 18190473847079388147", "59755656 215 18272095933447231166", "81228 2 17697848686675764110", "90316 7 18409726274719381809", "9862522 239 18270386188723851446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 969, 10, -2 }, { 335, 10, -2 }, { 139, 10, -2 }, { 1174, 10, -2 }, { 303, 10, -2 }, { -33, 10, -2 }, { -311, 10, -2 }, { 446, 10, -2 }, { -238, 10, -2 }, { -177, 10, -2 }, { -6, 10, -2 }, { -55, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 857052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 19, 35, 51, 53, 15, 58, 52, 16, 49, 48, 11, 5, 28, 26, 12, 23, 50, 36, 31, 57, 30, 60, 21, 46, 56, 54, 42, 24, 3, 14, 27, 17, 55, 37, 32, 59, 47, 43, 25, 10, 9, 13, 61, 4, 38, 20, 39, 45, 44, 22, 40, 6, 33, 41, 63, 62, 29, 8, 34, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "10 -0.18", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.12", "15 0.14", "16 0.71", "17 0.28", "18 0.28", "19 0.66", "2 -0.23", "20 0.28", "22 0.06", "23 0.15", "24 0.15", "25 0.15", "3 -0.36", "4 -0.43", "5 -0.57", "6 -0.57", "7 0.03", "8 0.08", "9 0.08" } }, { 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 { 8, 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 { "6", "1 1 acceptor", "1 15 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }