PC-Compounds ::= { { id { id cid 44263691 }, 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 { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32 }, aid2 { 14, 27, 17, 28, 21, 26, 31, 27, 28, 31, 9, 13, 14, 18, 11, 16, 33, 11, 12, 15, 34, 21, 35, 19, 20, 22, 15, 36, 37, 17, 38, 39, 40, 17, 41, 42, 43, 44, 45, 46, 23, 24, 25, 47, 48, 23, 49, 50, 51, 52, 26, 53, 54, 26, 55, 56, 57, 29, 30, 58, 59, 60, 61, 62, 63, 32, 64, 65, 66 }, order { single, single, single, single, double, single, single, double, double, 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, single, single, single, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 14, bottom 13, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 16, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 11, top 12, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 21, below 35, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 20, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 17, bottom 8, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 14, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 25, bottom 24, below 57, 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, 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 { { 44883, 10, -4 }, { 41159, 10, -4 }, { -314, 10, -4 }, { -63538, 10, -4 }, { 62367, 10, -4 }, { 32188, 10, -4 }, { -63362, 10, -4 }, { 22462, 10, -4 }, { 15213, 10, -4 }, { -7347, 10, -4 }, { 159, 10, -4 }, { -22772, 10, -4 }, { 14324, 10, -4 }, { 35542, 10, -4 }, { -332, 10, -4 }, { 18687, 10, -4 }, { 30894, 10, -4 }, { 25237, 10, -4 }, { -28535, 10, -4 }, { -29797, 10, -4 }, { -6469, 10, -4 }, { -25556, 10, -4 }, { -21071, 10, -4 }, { -43557, 10, -4 }, { -45016, 10, -4 }, { -49316, 10, -4 }, { 58022, 10, -4 }, { 40643, 10, -4 }, { 66621, 10, -4 }, { 52059, 10, -4 }, { -69283, 10, -4 }, { -84196, 10, -4 }, { 19941, 10, -4 }, { -6487, 10, -4 }, { -601, 10, -4 }, { 14522, 10, -4 }, { 18938, 10, -4 }, { 40024, 10, -4 }, { -915, 10, -4 }, { -5283, 10, -4 }, { 2077, 10, -3 }, { 1044, 10, -3 }, { 27695, 10, -4 }, { 3065, 10, -3 }, { 16002, 10, -4 }, { 31305, 10, -4 }, { -26063, 10, -4 }, { -27255, 10, -4 }, { -22636, 10, -4 }, { -20171, 10, -4 }, { -36187, 10, -4 }, { -25542, 10, -4 }, { -46521, 10, -4 }, { -48188, 10, -4 }, { -49397, 10, -4 }, { -4906, 10, -3 }, { -45573, 10, -4 }, { 65173, 10, -4 }, { 77133, 10, -4 }, { 64154, 10, -4 }, { 61538, 10, -4 }, { 51606, 10, -4 }, { 51336, 10, -4 }, { -87034, 10, -4 }, { -88719, 10, -4 }, { -87845, 10, -4 } }, y { { 8767, 10, -4 }, { -16863, 10, -4 }, { -5808, 10, -4 }, { -2177, 10, -4 }, { 3826, 10, -4 }, { -33723, 10, -4 }, { -24466, 10, -4 }, { 1458, 10, -3 }, { 6006, 10, -4 }, { 9352, 10, -4 }, { 9147, 10, -4 }, { 12153, 10, -4 }, { 1529, 10, -3 }, { 6572, 10, -4 }, { 19028, 10, -4 }, { -8613, 10, -4 }, { -8023, 10, -4 }, { 28784, 10, -4 }, { 3345, 10, -4 }, { 8778, 10, -4 }, { -401, 10, -4 }, { 26918, 10, -4 }, { -2564, 10, -4 }, { 1609, 10, -4 }, { 7856, 10, -4 }, { -2149, 10, -4 }, { 7032, 10, -4 }, { -29521, 10, -4 }, { 9653, 10, -4 }, { -37711, 10, -4 }, { -14067, 10, -4 }, { -1261, 10, -3 }, { 7892, 10, -4 }, { -724, 10, -4 }, { 19087, 10, -4 }, { 5721, 10, -4 }, { 22545, 10, -4 }, { 9347, 10, -4 }, { 29327, 10, -4 }, { 18894, 10, -4 }, { -1446, 10, -3 }, { -13622, 10, -4 }, { -10442, 10, -4 }, { 28644, 10, -4 }, { 34399, 10, -4 }, { 34424, 10, -4 }, { -835, 10, -4 }, { 16264, 10, -4 }, { 33698, 10, -4 }, { 29959, 10, -4 }, { 28768, 10, -4 }, { -8746, 10, -4 }, { -597, 10, -3 }, { 10918, 10, -4 }, { 17704, 10, -4 }, { 4831, 10, -4 }, { -12028, 10, -4 }, { 1993, 10, -3 }, { 8332, 10, -4 }, { 2561, 10, -4 }, { -33098, 10, -4 }, { -47745, 10, -4 }, { -38558, 10, -4 }, { -5096, 10, -4 }, { -22162, 10, -4 }, { -9816, 10, -4 } }, z { { 5126, 10, -4 }, { -1401, 10, -4 }, { 27947, 10, -4 }, { -4207, 10, -4 }, { -9142, 10, -4 }, { -14399, 10, -4 }, { 1869, 10, -4 }, { -3247, 10, -4 }, { 7421, 10, -4 }, { -4525, 10, -4 }, { 8933, 10, -4 }, { -2795, 10, -4 }, { -16391, 10, -4 }, { -5427, 10, -4 }, { -14266, 10, -4 }, { 3747, 10, -4 }, { -5522, 10, -4 }, { 1963, 10, -4 }, { 834, 10, -3 }, { -16315, 10, -4 }, { 18764, 10, -4 }, { 854, 10, -4 }, { 17795, 10, -4 }, { 8723, 10, -4 }, { -15529, 10, -4 }, { -4885, 10, -4 }, { 1838, 10, -4 }, { -6617, 10, -4 }, { 13829, 10, -4 }, { -1401, 10, -4 }, { -691, 10, -4 }, { -39, 10, -3 }, { 17182, 10, -4 }, { -8862, 10, -4 }, { 13541, 10, -4 }, { -21724, 10, -4 }, { -23214, 10, -4 }, { -15054, 10, -4 }, { -10601, 10, -4 }, { -24031, 10, -4 }, { 1278, 10, -3 }, { -1429, 10, -4 }, { -15739, 10, -4 }, { 11486, 10, -4 }, { 367, 10, -3 }, { -5207, 10, -4 }, { -201, 10, -2 }, { -23912, 10, -4 }, { -7234, 10, -4 }, { 9891, 10, -4 }, { 2741, 10, -4 }, { 25515, 10, -4 }, { 16088, 10, -4 }, { 12247, 10, -4 }, { -13492, 10, -4 }, { -25268, 10, -4 }, { -7913, 10, -4 }, { 17251, 10, -4 }, { 11113, 10, -4 }, { 21769, 10, -4 }, { -4283, 10, -4 }, { -5729, 10, -4 }, { 947, 10, -3 }, { 7021, 10, -4 }, { 2425, 10, -4 }, { -10305, 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 "02A3690B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 890119, 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 { 40808, 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 { "10 15 15410900690686127065", "10693767 8 18187358801335439707", "11089746 13 9007060158362874809", "11828532 37 16878517855196069147", "11963148 33 18337383933177761542", "12236239 1 17060342916107723312", "12553582 1 14908172015341009920", "12596602 18 17060339617693860400", "12623949 98 18272097054259486270", "12633257 1 15625937686300235757", "12788726 201 16272215154175589395", "13073987 5 18201719518199344537", "13383668 1 17895460463521420186", "13533116 47 18413392055455811237", "1361 2 18408608041187185979", "1361 4 18413952789085691639", "13782708 43 18264770965645352798", "13911987 19 18267319784397400068", "14294032 229 15503475069157192125", "15082195 135 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"45266715 3 17821728308699931850", "46194498 28 18040997370985256637", "484989 97 16734120123007876073", "5104073 3 18059856095487706616", "513532 50 18260256465285139704", "57527295 17 17752209383682851202", "59755656 215 18186800304982788674", "6004065 56 18335984271954666832", "70251023 43 18409731733928724681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61746, 10, -2 }, { 1722, 10, -2 }, { 306, 10, -2 }, { 163, 10, -2 }, { 1579, 10, -2 }, { 243, 10, -2 }, { 49, 10, -2 }, { 996, 10, -2 }, { -106, 10, -2 }, { -358, 10, -2 }, { -93, 10, -2 }, { 4, 10, -2 }, { -8, 10, -2 }, { 142, 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 { 1310002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3399, 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 "2010.05.05" }, value ivec { 1, 20, 15, 16, 11, 12, 19, 17, 13, 18, 14, 7, 10, 8, 21, 3, 4, 6, 9, 5, 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 { "23", "1 -0.43", "11 0.06", "12 0.14", "14 0.28", "17 0.28", "19 -0.28", "2 -0.43", "21 0.49", "23 -0.14", "24 0.14", "26 0.28", "27 0.66", "28 0.66", "29 0.06", "3 -0.57", "30 0.06", "31 0.66", "32 0.06", "4 -0.43", "5 -0.57", "52 0.15", "6 -0.57", "7 -0.57" } }, { 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 { 78, 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 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 9 14 16 17 rings", "6 10 11 12 19 21 23 rings", "6 12 19 20 24 25 26 rings", "6 8 9 10 11 13 15 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 5, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }