PC-Compounds ::= { { id { id cid 6857530 }, 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 { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 2, 6, 7, 15, 3, 10, 25, 4, 11, 26, 5, 8, 27, 9, 14, 18, 12, 16, 28, 8, 29, 30, 31, 32, 13, 17, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 19, 42, 43, 44, 45, 46, 21, 22, 47, 20, 48, 49, 50, 51, 52, 20, 53, 54, 55, 56, 23, 57, 58, 59, 60, 61, 24, 62, 63, 64, 65, 66 }, 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, 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 1, above 2, top 6, bottom 7, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 10, bottom 3, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 4, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 8, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 14, bottom 9, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 16, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 17, below 33, parity any, type tetrahedral }, tetrahedral { center 16, above 6, top 21, bottom 22, below 47, 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, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -13853, 10, -4 }, { -5197, 10, -4 }, { 9312, 10, -4 }, { 15618, 10, -4 }, { 30745, 10, -4 }, { -27454, 10, -4 }, { -7924, 10, -4 }, { 6876, 10, -4 }, { 38192, 10, -4 }, { -13545, 10, -4 }, { 17438, 10, -4 }, { -28087, 10, -4 }, { 3224, 10, -3 }, { 37179, 10, -4 }, { -14775, 10, -4 }, { -39764, 10, -4 }, { 53368, 10, -4 }, { 32128, 10, -4 }, { 52381, 10, -4 }, { 59367, 10, -4 }, { -52801, 10, -4 }, { -38158, 10, -4 }, { -65332, 10, -4 }, { -77952, 10, -4 }, { -4814, 10, -4 }, { 9359, 10, -4 }, { 15473, 10, -4 }, { -26925, 10, -4 }, { -8678, 10, -4 }, { -12988, 10, -4 }, { 7521, 10, -4 }, { 10682, 10, -4 }, { 3675, 10, -3 }, { -11174, 10, -4 }, { -11939, 10, -4 }, { 13426, 10, -4 }, { 16471, 10, -4 }, { -33984, 10, -4 }, { -32663, 10, -4 }, { 37565, 10, -4 }, { 33544, 10, -4 }, { 349, 10, -2 }, { 32853, 10, -4 }, { -19614, 10, -4 }, { -20475, 10, -4 }, { -4965, 10, -4 }, { -4095, 10, -3 }, { 55771, 10, -4 }, { 58112, 10, -4 }, { 27249, 10, -4 }, { 27734, 10, -4 }, { 42565, 10, -4 }, { 56249, 10, -4 }, { 54885, 10, -4 }, { 70049, 10, -4 }, { 5861, 10, -3 }, { -52184, 10, -4 }, { -53907, 10, -4 }, { -3152, 10, -3 }, { -34516, 10, -4 }, { -47406, 10, -4 }, { -65913, 10, -4 }, { -65296, 10, -4 }, { -78976, 10, -4 }, { -77819, 10, -4 }, { -86796, 10, -4 } }, y { { -128, 10, -3 }, { 10444, 10, -4 }, { 9729, 10, -4 }, { -3645, 10, -4 }, { -4953, 10, -4 }, { 2836, 10, -4 }, { -14286, 10, -4 }, { -15944, 10, -4 }, { 7639, 10, -4 }, { 22779, 10, -4 }, { 2187, 10, -3 }, { 18104, 10, -4 }, { 20737, 10, -4 }, { -17481, 10, -4 }, { -2212, 10, -4 }, { -4483, 10, -4 }, { 7077, 10, -4 }, { -6279, 10, -4 }, { -18205, 10, -4 }, { -5481, 10, -4 }, { 269, 10, -4 }, { -19582, 10, -4 }, { -6569, 10, -4 }, { -1085, 10, -4 }, { 9929, 10, -4 }, { 991, 10, -3 }, { -3139, 10, -4 }, { 1323, 10, -4 }, { -14373, 10, -4 }, { -23252, 10, -4 }, { -18073, 10, -4 }, { -24839, 10, -4 }, { 7775, 10, -4 }, { 31213, 10, -4 }, { 26062, 10, -4 }, { 31051, 10, -4 }, { 22969, 10, -4 }, { 2068, 10, -3 }, { 23157, 10, -4 }, { 29273, 10, -4 }, { 21511, 10, -4 }, { -17514, 10, -4 }, { -26671, 10, -4 }, { 6554, 10, -4 }, { -10988, 10, -4 }, { -3085, 10, -4 }, { -2693, 10, -4 }, { 7463, 10, -4 }, { 1587, 10, -3 }, { 187, 10, -3 }, { -15647, 10, -4 }, { -6338, 10, -4 }, { -26739, 10, -4 }, { -20149, 10, -4 }, { -6052, 10, -4 }, { -4757, 10, -4 }, { -1467, 10, -4 }, { 1109, 10, -3 }, { -23933, 10, -4 }, { -21925, 10, -4 }, { -25192, 10, -4 }, { -5121, 10, -4 }, { -17325, 10, -4 }, { 9652, 10, -4 }, { -2696, 10, -4 }, { -6088, 10, -4 } }, z { { 2739, 10, -4 }, { -2369, 10, -4 }, { 2518, 10, -4 }, { -2567, 10, -4 }, { 1587, 10, -4 }, { -3412, 10, -4 }, { -2863, 10, -4 }, { 1047, 10, -4 }, { -3912, 10, -4 }, { 942, 10, -4 }, { -2206, 10, -4 }, { -1011, 10, -4 }, { 1375, 10, -4 }, { -5013, 10, -4 }, { 18178, 10, -4 }, { 1742, 10, -4 }, { -1671, 10, -4 }, { 16971, 10, -4 }, { -33, 10, -2 }, { -7936, 10, -4 }, { -5, 10, -1 }, { -392, 10, -4 }, { 522, 10, -4 }, { -5967, 10, -4 }, { -13383, 10, -4 }, { 13461, 10, -4 }, { -13574, 10, -4 }, { -14305, 10, -4 }, { -13813, 10, -4 }, { 686, 10, -4 }, { 11762, 10, -4 }, { -4099, 10, -4 }, { -14832, 10, -4 }, { -5622, 10, -4 }, { 11271, 10, -4 }, { 2245, 10, -4 }, { -13085, 10, -4 }, { 786, 10, -3 }, { -959, 10, -3 }, { -2995, 10, -4 }, { 12229, 10, -4 }, { -15754, 10, -4 }, { -886, 10, -4 }, { 22602, 10, -4 }, { 21371, 10, -4 }, { 22924, 10, -4 }, { 12504, 10, -4 }, { 9011, 10, -4 }, { -6202, 10, -4 }, { 22372, 10, -4 }, { 20553, 10, -4 }, { 20231, 10, -4 }, { -8996, 10, -4 }, { 719, 10, -3 }, { -5555, 10, -4 }, { -18859, 10, -4 }, { -15821, 10, -4 }, { -3624, 10, -4 }, { 7089, 10, -4 }, { -10448, 10, -4 }, { 1006, 10, -4 }, { 11369, 10, -4 }, { -1381, 10, -4 }, { -4099, 10, -4 }, { -16795, 10, -4 }, { -1894, 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 "0068A33A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792797, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, 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fval { 2784, 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 { 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 { "0" } }, { 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 { 52, 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 { "6", "1 22 hydrophobe", "1 24 hydrophobe", "5 1 2 6 10 12 rings", "6 1 2 3 4 7 8 rings", "6 3 4 5 9 11 13 rings", "6 5 9 14 17 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }