PC-Compound ::= { id { id cid 51004304 }, 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, 67 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 37 }, aid2 { 12, 13, 13, 27, 18, 25, 10, 55, 21, 30, 16, 59, 25, 30, 34, 11, 13, 14, 12, 15, 38, 16, 18, 19, 17, 20, 39, 22, 23, 28, 20, 25, 19, 24, 40, 21, 29, 26, 41, 42, 43, 22, 44, 45, 46, 27, 30, 47, 31, 33, 34, 32, 48, 49, 50, 51, 52, 53, 54, 56, 57, 58, 32, 35, 60, 61, 62, 63, 36, 37, 64, 65, 37, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 10, above 4, top 13, bottom 11, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 16, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 2, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 20, bottom 17, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 22, bottom 23, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 20, bottom 12, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 14, top 24, bottom 19, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 12, bottom 21, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 13, top 26, bottom 17, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 22, bottom 18, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 15, top 30, bottom 27, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 17, top 33, bottom 31, below 34, 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, 67 }, conformers { { x { { -8257, 10, -4 }, { -6637, 10, -4 }, { -29502, 10, -4 }, { 4657, 10, -4 }, { -44084, 10, -4 }, { -17368, 10, -4 }, { -1242, 10, -3 }, { -35698, 10, -4 }, { 37638, 10, -4 }, { -578, 10, -4 }, { -14888, 10, -4 }, { -15894, 10, -4 }, { -859, 10, -4 }, { 9619, 10, -4 }, { -27082, 10, -4 }, { -9984, 10, -4 }, { 21407, 10, -4 }, { -29008, 10, -4 }, { 14607, 10, -4 }, { 4953, 10, -4 }, { -41115, 10, -4 }, { -39416, 10, -4 }, { -28837, 10, -4 }, { 35535, 10, -4 }, { -16624, 10, -4 }, { 20845, 10, -4 }, { -16015, 10, -4 }, { -26634, 10, -4 }, { -29011, 10, -4 }, { -36056, 10, -4 }, { 4251, 10, -3 }, { 35958, 10, -4 }, { 35764, 10, -4 }, { 43134, 10, -4 }, { 57469, 10, -4 }, { 57752, 10, -4 }, { 64118, 10, -4 }, { -14486, 10, -4 }, { 15255, 10, -4 }, { 22492, 10, -4 }, { 17535, 10, -4 }, { 10713, 10, -4 }, { 594, 10, -3 }, { -49974, 10, -4 }, { -48406, 10, -4 }, { -38459, 10, -4 }, { -35833, 10, -4 }, { 17481, 10, -4 }, { 18193, 10, -4 }, { -18751, 10, -4 }, { -1099, 10, -3 }, { -26144, 10, -4 }, { -35621, 10, -4 }, { -17985, 10, -4 }, { 4063, 10, -4 }, { -21133, 10, -4 }, { -38472, 10, -4 }, { -27608, 10, -4 }, { -13376, 10, -4 }, { 41599, 10, -4 }, { 3125, 10, -3 }, { 46053, 10, -4 }, { 30723, 10, -4 }, { 61809, 10, -4 }, { 59842, 10, -4 }, { 63079, 10, -4 }, { 7488, 10, -3 } }, y { { 1409, 10, -4 }, { 2422, 10, -3 }, { -25491, 10, -4 }, { 10325, 10, -4 }, { 8335, 10, -4 }, { -27969, 10, -4 }, { -40817, 10, -4 }, { 27959, 10, -4 }, { -22491, 10, -4 }, { 3964, 10, -4 }, { -816, 10, -4 }, { -7696, 10, -4 }, { 1142, 10, -3 }, { -7665, 10, -4 }, { 7925, 10, -4 }, { -21957, 10, -4 }, { -78, 10, -3 }, { -10942, 10, -4 }, { 12829, 10, -4 }, { -21981, 10, -4 }, { -4289, 10, -4 }, { -1247, 10, -4 }, { 20627, 10, -4 }, { 1587, 10, -4 }, { -30573, 10, -4 }, { 17902, 10, -4 }, { 28893, 10, -4 }, { 11894, 10, -4 }, { -7724, 10, -4 }, { 19169, 10, -4 }, { 11216, 10, -4 }, { 17858, 10, -4 }, { 6914, 10, -4 }, { -11816, 10, -4 }, { 12481, 10, -4 }, { -11932, 10, -4 }, { -741, 10, -4 }, { -7639, 10, -4 }, { -8456, 10, -4 }, { -6492, 10, -4 }, { 20375, 10, -4 }, { -28781, 10, -4 }, { -25343, 10, -4 }, { -10611, 10, -4 }, { 3876, 10, -4 }, { -10551, 10, -4 }, { 27031, 10, -4 }, { 28123, 10, -4 }, { 11678, 10, -4 }, { 38995, 10, -4 }, { 30313, 10, -4 }, { 3053, 10, -4 }, { 17462, 10, -4 }, { 1816, 10, -3 }, { 4133, 10, -4 }, { -13274, 10, -4 }, { -10942, 10, -4 }, { 2872, 10, -4 }, { -36642, 10, -4 }, { 24054, 10, -4 }, { -81, 10, -4 }, { 8418, 10, -4 }, { 16571, 10, -4 }, { 17043, 10, -4 }, { 19105, 10, -4 }, { -21283, 10, -4 }, { -1136, 10, -4 } }, z { { 10942, 10, -4 }, { 4428, 10, -4 }, { 9109, 10, -4 }, { -21331, 10, -4 }, { 837, 10, -3 }, { -13473, 10, -4 }, { 12837, 10, -4 }, { 15428, 10, -4 }, { -6133, 10, -4 }, { -9979, 10, -4 }, { -11798, 10, -4 }, { 1672, 10, -4 }, { 3163, 10, -4 }, { -4754, 10, -4 }, { -15013, 10, -4 }, { -2341, 10, -4 }, { 201, 10, -3 }, { 8825, 10, -4 }, { 5513, 10, -4 }, { -6903, 10, -4 }, { 1841, 10, -4 }, { -12997, 10, -4 }, { -6495, 10, -4 }, { -3512, 10, -4 }, { 7776, 10, -4 }, { 1835, 10, -3 }, { -507, 10, -3 }, { -29996, 10, -4 }, { 2403, 10, -3 }, { 6839, 10, -4 }, { 6445, 10, -4 }, { 1633, 10, -3 }, { -17873, 10, -4 }, { -3385, 10, -4 }, { 5024, 10, -4 }, { -727, 10, -4 }, { 2849, 10, -4 }, { -20372, 10, -4 }, { -1421, 10, -3 }, { 11387, 10, -4 }, { -1977, 10, -4 }, { -545, 10, -4 }, { -17309, 10, -4 }, { 3137, 10, -4 }, { -16682, 10, -4 }, { -18723, 10, -4 }, { -12109, 10, -4 }, { 20392, 10, -4 }, { 26957, 10, -4 }, { -1779, 10, -4 }, { -14687, 10, -4 }, { -36461, 10, -4 }, { -32893, 10, -4 }, { -3234, 10, -3 }, { -28803, 10, -4 }, { 29275, 10, -4 }, { 28555, 10, -4 }, { 26305, 10, -4 }, { -15373, 10, -4 }, { 23261, 10, -4 }, { -24981, 10, -4 }, { -21368, 10, -4 }, { -18841, 10, -4 }, { 14005, 10, -4 }, { -3381, 10, -4 }, { -2012, 10, -4 }, { 432, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030A439000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2681787, 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 { 89028, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1639467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3574, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.56", "10 0.28", "12 0.28", "13 0.56", "16 0.34", "18 0.28", "2 -0.56", "21 0.28", "23 0.06", "24 0.2", "25 0.66", "26 0.14", "27 0.28", "3 -0.43", "30 0.66", "31 -0.28", "32 -0.29", "34 0.49", "35 0.28", "36 -0.14", "37 -0.29", "4 -0.68", "5 -0.43", "55 0.4", "59 0.4", "6 -0.68", "60 0.15", "66 0.15", "67 0.15", "7 -0.57", "8 -0.57", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 10 13 14 17 19 rings", "5 3 12 16 18 25 rings", "6 11 12 15 18 21 22 rings", "6 17 19 24 26 31 32 rings", "6 24 31 34 35 36 37 rings", "6 5 15 21 22 23 30 rings", "7 2 10 11 13 15 23 27 rings", "8 1 10 11 12 13 14 16 20 rings" } } }, count { heavy-atom 37, atom-chiral 13, atom-chiral-def 13, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }