PC-Compounds ::= { { id { id cid 66232564 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 8, 9, 12, 28, 12, 7, 24, 25, 10, 26, 27, 7, 8, 13, 14, 11, 15, 16, 17, 10, 18, 19, 12, 20, 21, 22, 23 }, order { 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 } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 12, below 20, parity any, 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 }, conformers { { x { { 836, 10, -4 }, { 25043, 10, -4 }, { 42203, 10, -4 }, { -34486, 10, -4 }, { 27414, 10, -4 }, { -25607, 10, -4 }, { -37449, 10, -4 }, { -1267, 10, -3 }, { 13933, 10, -4 }, { 20342, 10, -4 }, { -49952, 10, -4 }, { 30395, 10, -4 }, { -28305, 10, -4 }, { -23967, 10, -4 }, { -39538, 10, -4 }, { -14174, 10, -4 }, { -9672, 10, -4 }, { 9719, 10, -4 }, { 21454, 10, -4 }, { 1286, 10, -3 }, { -48467, 10, -4 }, { -58545, 10, -4 }, { -52573, 10, -4 }, { -27181, 10, -4 }, { -42691, 10, -4 }, { 30958, 10, -4 }, { 20878, 10, -4 }, { 3174, 10, -3 } }, y { { 8798, 10, -4 }, { 14652, 10, -4 }, { 4033, 10, -4 }, { -9612, 10, -4 }, { -19116, 10, -4 }, { 5873, 10, -4 }, { -2812, 10, -4 }, { -2087, 10, -4 }, { -3612, 10, -4 }, { -6296, 10, -4 }, { 5778, 10, -4 }, { 4402, 10, -4 }, { 10695, 10, -4 }, { 13923, 10, -4 }, { -10394, 10, -4 }, { -9945, 10, -4 }, { -6746, 10, -4 }, { -12739, 10, -4 }, { 84, 10, -4 }, { -7026, 10, -4 }, { 13439, 10, -4 }, { -353, 10, -4 }, { 10861, 10, -4 }, { -16566, 10, -4 }, { -14804, 10, -4 }, { -21238, 10, -4 }, { -26593, 10, -4 }, { 21478, 10, -4 } }, z { { 11654, 10, -4 }, { -1189, 10, -3 }, { -1528, 10, -4 }, { -12812, 10, -4 }, { -729, 10, -4 }, { 4425, 10, -4 }, { -202, 10, -4 }, { 6226, 10, -4 }, { 12673, 10, -4 }, { -956, 10, -4 }, { -2075, 10, -4 }, { -4788, 10, -4 }, { 13916, 10, -4 }, { -2872, 10, -4 }, { 7439, 10, -4 }, { 13701, 10, -4 }, { -3191, 10, -4 }, { 17038, 10, -4 }, { 19741, 10, -4 }, { -893, 10, -3 }, { -9769, 10, -4 }, { -5017, 10, -4 }, { 7268, 10, -4 }, { -11378, 10, -4 }, { -15922, 10, -4 }, { -10051, 10, -4 }, { 1574, 10, -4 }, { -14076, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F2A0F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 77582, 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 { 40654, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10751810 167 18059859463327388529", "10799339 124 12391525169620405947", "12251169 10 8790884073107978289", "12616999 72 18413109467618639578", "12932764 1 17917707998539066201", "15242433 33 18202565064432250343", "18186145 218 17240485784252141643", "18342897 55 17749104500332340411", "18915474 69 18273495688731519719", "19107657 162 15554444124114866983", "20281407 28 17632573851415667379", "20432913 95 12895357694135663429", "20523700 14 18202563990563936391", "20606313 2 17894635872253933636", "20645477 70 18335703784746730771", "20724930 37 10737285749154886329", "20767249 442 14996281435509430409", "21119208 17 18408608062719362460", "22485316 2 17917989473294243473", "23402539 116 18114176454125097040", "23402655 69 18409450258630214973", "23557571 272 17274827904807231728", "23598291 2 18051991224674447906", "42 15 11527951153542482953", "548570 60 15936408957297952869", "94968 8 17060338530565967954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2291, 10, -1 }, { 905, 10, -2 }, { 128, 10, -2 }, { 115, 10, -2 }, { 587, 10, -2 }, { 33, 10, -2 }, { -4, 10, -2 }, { 42, 10, -2 }, { -27, 10, -1 }, { -44, 10, -2 }, { -5, 10, -2 }, { -43, 10, -2 }, { -18, 10, -2 }, { -76, 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 { 411417, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 7, 73, 42, 49, 37, 36, 68, 59, 2, 8, 57, 27, 29, 41, 3, 70, 38, 12, 44, 5, 21, 75, 46, 18, 4, 74, 62, 61, 34, 79, 52, 63, 26, 60, 13, 14, 65, 40, 20, 28, 25, 58, 16, 54, 69, 15, 19, 43, 33, 9, 23, 56, 76, 48, 53, 78, 32, 17, 77, 35, 64, 39, 47, 22, 55, 6, 51, 67, 24, 11, 30, 10, 72, 45, 71, 50, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.46", "10 0.33", "12 0.66", "2 -0.65", "24 0.36", "25 0.36", "26 0.36", "27 0.36", "28 0.5", "3 -0.57", "4 -0.99", "5 -0.99", "7 0.27", "8 0.23", "9 0.23" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 12 anion", "4 1 6 8 9 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }