PC-Compounds ::= { { id { id cid 25068278 }, 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 }, element { 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, 2, 2, 3, 3, 3, 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, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 55, 3, 4, 8, 27, 6, 12, 15, 5, 9, 28, 7, 14, 29, 10, 13, 30, 11, 16, 19, 11, 31, 32, 10, 33, 34, 35, 36, 37, 38, 17, 39, 40, 18, 41, 42, 20, 43, 44, 45, 46, 47, 20, 21, 18, 48, 49, 50, 51, 52, 53, 54, 22, 23, 24, 56, 25, 57, 26, 58, 26, 59, 60 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 8, bottom 4, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 12, bottom 6, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 9, bottom 5, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 10, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 16, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 13, bottom 17, below 50, 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 }, conformers { { x { { 56865, 10, -4 }, { 14236, 10, -4 }, { 29299, 10, -4 }, { 8986, 10, -4 }, { -5543, 10, -4 }, { 37505, 10, -4 }, { -14963, 10, -4 }, { 4691, 10, -4 }, { 17816, 10, -4 }, { 32575, 10, -4 }, { -10113, 10, -4 }, { 34703, 10, -4 }, { 52669, 10, -4 }, { -1294, 10, -3 }, { 30861, 10, -4 }, { -28194, 10, -4 }, { 49863, 10, -4 }, { 57793, 10, -4 }, { -15016, 10, -4 }, { -26989, 10, -4 }, { -40603, 10, -4 }, { -49773, 10, -4 }, { -43181, 10, -4 }, { -6152, 10, -3 }, { -54929, 10, -4 }, { -64098, 10, -4 }, { 13963, 10, -4 }, { 9298, 10, -4 }, { -5295, 10, -4 }, { 35842, 10, -4 }, { 551, 10, -3 }, { 767, 10, -3 }, { 14535, 10, -4 }, { 16703, 10, -4 }, { 38395, 10, -4 }, { 34141, 10, -4 }, { -11321, 10, -4 }, { -16069, 10, -4 }, { 32232, 10, -4 }, { 29789, 10, -4 }, { 57779, 10, -4 }, { 55226, 10, -4 }, { -9966, 10, -4 }, { -11778, 10, -4 }, { 26693, 10, -4 }, { 41323, 10, -4 }, { 2586, 10, -3 }, { 52293, 10, -4 }, { 52838, 10, -4 }, { 68392, 10, -4 }, { -5137, 10, -4 }, { -21602, 10, -4 }, { -18451, 10, -4 }, { -34908, 10, -4 }, { 60635, 10, -4 }, { -48009, 10, -4 }, { -36429, 10, -4 }, { -68647, 10, -4 }, { -56956, 10, -4 }, { -73244, 10, -4 } }, y { { 9093, 10, -4 }, { 2819, 10, -4 }, { 4792, 10, -4 }, { -11409, 10, -4 }, { -12513, 10, -4 }, { -6604, 10, -4 }, { -2166, 10, -4 }, { 14066, 10, -4 }, { -22386, 10, -4 }, { -20574, 10, -4 }, { 11663, 10, -4 }, { 18362, 10, -4 }, { -5187, 10, -4 }, { -25781, 10, -4 }, { 4623, 10, -4 }, { -7617, 10, -4 }, { 20032, 10, -4 }, { 8398, 10, -4 }, { -3035, 10, -4 }, { -20865, 10, -4 }, { 88, 10, -4 }, { -3806, 10, -4 }, { 11279, 10, -4 }, { 3485, 10, -4 }, { 18571, 10, -4 }, { 14673, 10, -4 }, { 3366, 10, -4 }, { -12737, 10, -4 }, { -10335, 10, -4 }, { -5748, 10, -4 }, { 15401, 10, -4 }, { 23608, 10, -4 }, { -3224, 10, -3 }, { -22407, 10, -4 }, { -28211, 10, -4 }, { -22372, 10, -4 }, { 12633, 10, -4 }, { 1969, 10, -3 }, { 19353, 10, -4 }, { 2673, 10, -3 }, { -13107, 10, -4 }, { -6625, 10, -4 }, { -32761, 10, -4 }, { -3058, 10, -3 }, { -4379, 10, -4 }, { 5118, 10, -4 }, { 13217, 10, -4 }, { 21086, 10, -4 }, { 29417, 10, -4 }, { 9401, 10, -4 }, { -1377, 10, -4 }, { 4481, 10, -4 }, { -12797, 10, -4 }, { -27456, 10, -4 }, { 17613, 10, -4 }, { -12379, 10, -4 }, { 14613, 10, -4 }, { 474, 10, -4 }, { 27269, 10, -4 }, { 20352, 10, -4 } }, z { { 2001, 10, -3 }, { 354, 10, -4 }, { -3752, 10, -4 }, { -3451, 10, -4 }, { 1263, 10, -4 }, { 3109, 10, -4 }, { -5496, 10, -4 }, { -445, 10, -3 }, { 2646, 10, -4 }, { -854, 10, -4 }, { -826, 10, -4 }, { 1575, 10, -4 }, { 952, 10, -4 }, { 28, 10, -4 }, { -19176, 10, -4 }, { -211, 10, -4 }, { -114, 10, -4 }, { 5781, 10, -4 }, { -2098, 10, -3 }, { 2118, 10, -4 }, { 1735, 10, -4 }, { 115, 10, -2 }, { -6185, 10, -4 }, { 13341, 10, -4 }, { -4342, 10, -4 }, { 5422, 10, -4 }, { 11358, 10, -4 }, { -14306, 10, -4 }, { 1211, 10, -3 }, { 1396, 10, -3 }, { -15279, 10, -4 }, { 41, 10, -4 }, { -867, 10, -4 }, { 13566, 10, -4 }, { 445, 10, -3 }, { -1155, 10, -3 }, { 10045, 10, -4 }, { -5296, 10, -4 }, { 12227, 10, -4 }, { -3528, 10, -4 }, { 6573, 10, -4 }, { -9602, 10, -4 }, { 7909, 10, -4 }, { -9732, 10, -4 }, { -23753, 10, -4 }, { -22315, 10, -4 }, { -23762, 10, -4 }, { -10747, 10, -4 }, { 4725, 10, -4 }, { 3192, 10, -4 }, { -25355, 10, -4 }, { -25424, 10, -4 }, { -24585, 10, -4 }, { 5395, 10, -4 }, { 22795, 10, -4 }, { 17941, 10, -4 }, { -13966, 10, -4 }, { 20965, 10, -4 }, { -10523, 10, -4 }, { 6858, 10, -4 } }, data { { 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fval { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "19", "1 -0.68", "14 0.14", "16 -0.17", "18 0.28", "20 -0.29", "21 0.03", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "7 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 { 28, 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 { "7", "1 1 acceptor", "1 1 donor", "5 5 7 14 16 20 rings", "6 2 3 4 6 9 10 rings", "6 2 4 5 7 8 11 rings", "6 21 22 23 24 25 26 rings", "6 3 6 12 13 17 18 rings" } } }, count { heavy-atom 26, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }