PC-Compounds ::= { { id { id cid 10316503 }, 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 any, 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 { { -56322, 10, -4 }, { -40712, 10, -4 }, { 66622, 10, -4 }, { -8136, 10, -4 }, { -16395, 10, -4 }, { 6114, 10, -4 }, { 13362, 10, -4 }, { 28333, 10, -4 }, { -9626, 10, -4 }, { -2986, 10, -3 }, { 503, 10, -3 }, { -1727, 10, -3 }, { 13952, 10, -4 }, { -31426, 10, -4 }, { 35472, 10, -4 }, { -18121, 10, -4 }, { 28218, 10, -4 }, { 35306, 10, -4 }, { 29303, 10, -4 }, { 50482, 10, -4 }, { 47659, 10, -4 }, { 55692, 10, -4 }, { -6853, 10, -3 }, { -57803, 10, -4 }, { -61346, 10, -4 }, { -7207, 10, -4 }, { 5668, 10, -4 }, { 1374, 10, -3 }, { -9822, 10, -4 }, { -15093, 10, -4 }, { -29142, 10, -4 }, { 5245, 10, -4 }, { 9501, 10, -4 }, { -15032, 10, -4 }, { -16297, 10, -4 }, { 9026, 10, -4 }, { 1411, 10, -3 }, { -37528, 10, -4 }, { -35515, 10, -4 }, { -23379, 10, -4 }, { -23945, 10, -4 }, { -8585, 10, -4 }, { 28065, 10, -4 }, { 33504, 10, -4 }, { 32519, 10, -4 }, { 31849, 10, -4 }, { 23384, 10, -4 }, { 25818, 10, -4 }, { 39638, 10, -4 }, { 54634, 10, -4 }, { 54018, 10, -4 }, { 5234, 10, -3 }, { -68189, 10, -4 }, { -7873, 10, -3 }, { -66102, 10, -4 }, { -51331, 10, -4 }, { -549, 10, -2 }, { -68105, 10, -4 }, { -56868, 10, -4 }, { -72194, 10, -4 }, { -59128, 10, -4 } }, y { { 4181, 10, -4 }, { 698, 10, -3 }, { 229, 10, -3 }, { -8922, 10, -4 }, { 3085, 10, -4 }, { -9041, 10, -4 }, { 407, 10, -3 }, { 474, 10, -3 }, { 1591, 10, -3 }, { -146, 10, -4 }, { 16735, 10, -4 }, { -20868, 10, -4 }, { -21287, 10, -4 }, { -15362, 10, -4 }, { -838, 10, -3 }, { 3794, 10, -4 }, { -21178, 10, -4 }, { 1667, 10, -3 }, { 6822, 10, -4 }, { 16274, 10, -4 }, { -9031, 10, -4 }, { 3166, 10, -4 }, { 15084, 10, -4 }, { 8166, 10, -4 }, { -13751, 10, -4 }, { -8183, 10, -4 }, { -953, 10, -3 }, { 3717, 10, -4 }, { 1625, 10, -3 }, { 24767, 10, -4 }, { 2148, 10, -4 }, { 18612, 10, -4 }, { 25543, 10, -4 }, { -29276, 10, -4 }, { -24454, 10, -4 }, { -30499, 10, -4 }, { -2155, 10, -3 }, { -18108, 10, -4 }, { -20015, 10, -4 }, { -492, 10, -3 }, { 12643, 10, -4 }, { 4461, 10, -4 }, { -22361, 10, -4 }, { -29939, 10, -4 }, { 16681, 10, -4 }, { 26227, 10, -4 }, { -506, 10, -4 }, { 16777, 10, -4 }, { 5895, 10, -4 }, { 24368, 10, -4 }, { 17602, 10, -4 }, { -18507, 10, -4 }, { 12903, 10, -4 }, { 13361, 10, -4 }, { 25651, 10, -4 }, { 1628, 10, -4 }, { 18537, 10, -4 }, { 6786, 10, -4 }, { -20567, 10, -4 }, { -1458, 10, -3 }, { -17096, 10, -4 } }, z { { 3511, 10, -4 }, { -2056, 10, -4 }, { 12779, 10, -4 }, { 1798, 10, -4 }, { -3201, 10, -4 }, { -3819, 10, -4 }, { 585, 10, -4 }, { -4342, 10, -4 }, { 1793, 10, -4 }, { 3556, 10, -4 }, { -2845, 10, -4 }, { -834, 10, -4 }, { 1063, 10, -4 }, { 1672, 10, -4 }, { -839, 10, -4 }, { -18588, 10, -4 }, { -4273, 10, -4 }, { 2824, 10, -4 }, { -19626, 10, -4 }, { 1962, 10, -4 }, { 4781, 10, -4 }, { 7224, 10, -4 }, { -582, 10, -3 }, { 21835, 10, -4 }, { 859, 10, -4 }, { 12766, 10, -4 }, { -14754, 10, -4 }, { 11598, 10, -4 }, { 12764, 10, -4 }, { -1659, 10, -4 }, { 14292, 10, -4 }, { -13624, 10, -4 }, { 1894, 10, -4 }, { 5812, 10, -4 }, { -11143, 10, -4 }, { -2264, 10, -4 }, { 12036, 10, -4 }, { -6958, 10, -4 }, { 10696, 10, -4 }, { -22615, 10, -4 }, { -21407, 10, -4 }, { -23892, 10, -4 }, { -15178, 10, -4 }, { -317, 10, -4 }, { 13457, 10, -4 }, { -1295, 10, -4 }, { -25198, 10, -4 }, { -22571, 10, -4 }, { -23165, 10, -4 }, { 8069, 10, -4 }, { -831, 10, -3 }, { 7234, 10, -4 }, { -16534, 10, -4 }, { -2263, 10, -4 }, { -4371, 10, -4 }, { 27752, 10, -4 }, { 23749, 10, -4 }, { 25246, 10, -4 }, { 8111, 10, -4 }, { 2168, 10, -4 }, { -9312, 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 "009D6AD700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 762642, 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 { 2547, 10, -2 } }, { 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 18113337526574035368", "10411042 1 17691124838555679326", "10906281 52 18337126642965916622", "11089746 13 17489864951391124897", "12107183 9 17623300364288840531", "12107698 1 16225765207507699780", "12236239 1 17894629274867532305", "12422481 6 17894351077362176325", "12516196 113 18202845465408843321", "12596602 18 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10, -2 }, { 1575, 10, -2 }, { 207, 10, -2 }, { 125, 10, -2 }, { 698, 10, -2 }, { 57, 10, -2 }, { -8, 10, -2 }, { -38, 10, -1 }, { 47, 10, -1 }, { -25, 10, -2 }, { -3, 10, -2 }, { 42, 10, -2 }, { -34, 10, -2 }, { 2, 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 { 1078722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3039, 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 "2010.05.05" }, value ivec { 2, 3, 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 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }