PC-Compounds ::= { { id { id cid 68627 }, 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 }, element { si, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 2, 23, 24, 25, 10, 22, 5, 6, 12, 26, 9, 10, 16, 7, 13, 27, 8, 11, 28, 15, 18, 19, 11, 29, 30, 14, 31, 32, 33, 14, 34, 35, 17, 36, 37, 38, 39, 17, 21, 40, 41, 42, 43, 44, 20, 45, 46, 47, 48, 49, 22, 50, 51, 22, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { 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, 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 } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 18, bottom 15, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 14, bottom 5, below 31, 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 }, conformers { { x { { -56334, 10, -4 }, { -40719, 10, -4 }, { 666, 10, -2 }, { -815, 10, -3 }, { -16402, 10, -4 }, { 6105, 10, -4 }, { 13351, 10, -4 }, { 28327, 10, -4 }, { -9634, 10, -4 }, { -29874, 10, -4 }, { 5026, 10, -4 }, { -17285, 10, -4 }, { 13935, 10, -4 }, { -31442, 10, -4 }, { 3546, 10, -3 }, { -18113, 10, -4 }, { 28206, 10, -4 }, { 35297, 10, -4 }, { 29312, 10, -4 }, { 50473, 10, -4 }, { 47642, 10, -4 }, { 55675, 10, -4 }, { -57424, 10, -4 }, { -61256, 10, -4 }, { -68777, 10, -4 }, { -7232, 10, -4 }, { 5668, 10, -4 }, { 1372, 10, -3 }, { -984, 10, -3 }, { -15096, 10, -4 }, { -29156, 10, -4 }, { 5251, 10, -4 }, { 9495, 10, -4 }, { -15055, 10, -4 }, { -16303, 10, -4 }, { 901, 10, -3 }, { 14083, 10, -4 }, { -37535, 10, -4 }, { -35512, 10, -4 }, { -2337, 10, -3 }, { -23932, 10, -4 }, { -8573, 10, -4 }, { 28063, 10, -4 }, { 33486, 10, -4 }, { 32501, 10, -4 }, { 31846, 10, -4 }, { 23397, 10, -4 }, { 25832, 10, -4 }, { 39651, 10, -4 }, { 54622, 10, -4 }, { 54019, 10, -4 }, { 52317, 10, -4 }, { -54405, 10, -4 }, { -67673, 10, -4 }, { -50895, 10, -4 }, { -59077, 10, -4 }, { -56739, 10, -4 }, { -72097, 10, -4 }, { -78894, 10, -4 }, { -66387, 10, -4 }, { -68654, 10, -4 } }, y { { 4203, 10, -4 }, { 6996, 10, -4 }, { 2286, 10, -4 }, { -8913, 10, -4 }, { 3094, 10, -4 }, { -9038, 10, -4 }, { 4073, 10, -4 }, { 4737, 10, -4 }, { 1592, 10, -3 }, { -13, 10, -3 }, { 16738, 10, -4 }, { -20858, 10, -4 }, { -21284, 10, -4 }, { -15347, 10, -4 }, { -8383, 10, -4 }, { 3795, 10, -4 }, { -2118, 10, -3 }, { 16669, 10, -4 }, { 6811, 10, -4 }, { 16269, 10, -4 }, { -9034, 10, -4 }, { 3162, 10, -4 }, { 8161, 10, -4 }, { -13798, 10, -4 }, { 15048, 10, -4 }, { -8168, 10, -4 }, { -9533, 10, -4 }, { 3726, 10, -4 }, { 16266, 10, -4 }, { 24777, 10, -4 }, { 217, 10, -3 }, { 1861, 10, -3 }, { 25548, 10, -4 }, { -29264, 10, -4 }, { -24448, 10, -4 }, { -30496, 10, -4 }, { -2154, 10, -3 }, { -18101, 10, -4 }, { -19996, 10, -4 }, { -492, 10, -3 }, { 12645, 10, -4 }, { 4456, 10, -4 }, { -22369, 10, -4 }, { -29941, 10, -4 }, { 16686, 10, -4 }, { 26224, 10, -4 }, { -519, 10, -4 }, { 16765, 10, -4 }, { 5879, 10, -4 }, { 24365, 10, -4 }, { 17591, 10, -4 }, { -1851, 10, -3 }, { 18508, 10, -4 }, { 6851, 10, -4 }, { 1556, 10, -4 }, { -17282, 10, -4 }, { -20492, 10, -4 }, { -14653, 10, -4 }, { 13263, 10, -4 }, { 25627, 10, -4 }, { 12907, 10, -4 } }, z { { 343, 10, -3 }, { -2125, 10, -4 }, { 12813, 10, -4 }, { 1769, 10, -4 }, { -3244, 10, -4 }, { -3835, 10, -4 }, { 568, 10, -4 }, { -4346, 10, -4 }, { 1749, 10, -4 }, { 3502, 10, -4 }, { -2876, 10, -4 }, { -865, 10, -4 }, { 106, 10, -3 }, { 1625, 10, -4 }, { -829, 10, -4 }, { -18633, 10, -4 }, { -4263, 10, -4 }, { 2821, 10, -4 }, { -19629, 10, -4 }, { 1973, 10, -4 }, { 4803, 10, -4 }, { 7247, 10, -4 }, { 21819, 10, -4 }, { 106, 10, -3 }, { -5593, 10, -4 }, { 12737, 10, -4 }, { -1477, 10, -3 }, { 11582, 10, -4 }, { 1272, 10, -3 }, { -1713, 10, -4 }, { 14235, 10, -4 }, { -13656, 10, -4 }, { 1862, 10, -4 }, { 5786, 10, -4 }, { -11173, 10, -4 }, { -2266, 10, -4 }, { 12033, 10, -4 }, { -7008, 10, -4 }, { 10656, 10, -4 }, { -22661, 10, -4 }, { -21463, 10, -4 }, { -23928, 10, -4 }, { -15167, 10, -4 }, { -297, 10, -4 }, { 13451, 10, -4 }, { -1305, 10, -4 }, { -25203, 10, -4 }, { -22583, 10, -4 }, { -23158, 10, -4 }, { 8079, 10, -4 }, { -8296, 10, -4 }, { 7265, 10, -4 }, { 23688, 10, -4 }, { 25413, 10, -4 }, { 27596, 10, -4 }, { -9071, 10, -4 }, { 8401, 10, -4 }, { 2422, 10, -4 }, { -1836, 10, -4 }, { -4168, 10, -4 }, { -1632, 10, -3 } }, data { { urn { label "Conformer", name "ID", 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10, -2 }, { 1574, 10, -2 }, { 207, 10, -2 }, { 125, 10, -2 }, { 697, 10, -2 }, { 57, 10, -2 }, { -8, 10, -2 }, { -38, 10, -1 }, { 471, 10, -2 }, { -25, 10, -2 }, { -3, 10, -2 }, { 41, 10, -2 }, { -34, 10, -2 }, { 3, 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 { 1078794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 304, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 0.54", "10 0.28", "15 -0.28", "17 0.14", "2 -0.58", "20 0.06", "21 -0.14", "22 0.49", "23 -0.08", "24 -0.08", "25 -0.08", "3 -0.57", "52 0.15", "8 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 { 38, 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 { "5", "1 3 acceptor", "5 4 5 10 12 14 rings", "6 4 5 6 7 9 11 rings", "6 6 7 8 13 15 17 rings", "6 8 15 18 20 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }