PC-Compounds ::= { { id { id cid 69677226 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 19, 19, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 14, 11, 29, 12, 30, 15, 32, 18, 20, 8, 14, 16, 17, 16, 17, 18, 20, 33, 12, 13, 23, 14, 24, 15, 25, 26, 27, 28, 31, 18, 20, 21, 34, 35, 22, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, 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 } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 15, bottom 11, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 7, below 26, 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 }, conformers { { x { { -32518, 10, -4 }, { -5803, 10, -3 }, { -38003, 10, -4 }, { -34142, 10, -4 }, { 1785, 10, -3 }, { 45769, 10, -4 }, { -13694, 10, -4 }, { -5075, 10, -4 }, { 7959, 10, -4 }, { 31952, 10, -4 }, { -48095, 10, -4 }, { -35429, 10, -4 }, { -43375, 10, -4 }, { -28716, 10, -4 }, { -3816, 10, -3 }, { -531, 10, -3 }, { 7773, 10, -4 }, { 19093, 10, -4 }, { 55794, 10, -4 }, { 4424, 10, -3 }, { 69352, 10, -4 }, { 80766, 10, -4 }, { -52471, 10, -4 }, { -29241, 10, -4 }, { -51112, 10, -4 }, { -31981, 10, -4 }, { -45948, 10, -4 }, { -29426, 10, -4 }, { -65717, 10, -4 }, { -29464, 10, -4 }, { -8793, 10, -4 }, { -30896, 10, -4 }, { 32174, 10, -4 }, { 54405, 10, -4 }, { 55319, 10, -4 }, { 69852, 10, -4 }, { 70602, 10, -4 }, { 80748, 10, -4 }, { 9038, 10, -3 }, { 79994, 10, -4 } }, y { { -5114, 10, -4 }, { 8732, 10, -4 }, { 22928, 10, -4 }, { -32297, 10, -4 }, { -16767, 10, -4 }, { -168, 10, -2 }, { 9434, 10, -4 }, { -542, 10, -4 }, { 16808, 10, -4 }, { 1611, 10, -4 }, { 1246, 10, -4 }, { 9398, 10, -4 }, { -10286, 10, -4 }, { 791, 10, -3 }, { -2212, 10, -3 }, { 19713, 10, -4 }, { 3922, 10, -4 }, { -4417, 10, -4 }, { 5001, 10, -4 }, { -4806, 10, -4 }, { -1747, 10, -4 }, { 8191, 10, -4 }, { -1858, 10, -4 }, { 5038, 10, -4 }, { -13651, 10, -4 }, { 15501, 10, -4 }, { -26123, 10, -4 }, { -19366, 10, -4 }, { 2905, 10, -4 }, { 2757, 10, -3 }, { 29732, 10, -4 }, { -3974, 10, -3 }, { 11633, 10, -4 }, { 12771, 10, -4 }, { 98, 10, -2 }, { -6475, 10, -4 }, { -9739, 10, -4 }, { 12811, 10, -4 }, { 3144, 10, -4 }, { 16135, 10, -4 } }, z { { -10264, 10, -4 }, { -493, 10, -4 }, { 11421, 10, -4 }, { -3219, 10, -4 }, { 2074, 10, -4 }, { 3514, 10, -4 }, { -4727, 10, -4 }, { -2242, 10, -4 }, { -4813, 10, -4 }, { -354, 10, -4 }, { 6507, 10, -4 }, { 8238, 10, -4 }, { -2256, 10, -4 }, { -5365, 10, -4 }, { 5781, 10, -4 }, { -6206, 10, -4 }, { -2312, 10, -4 }, { 19, 10, -4 }, { 338, 10, -4 }, { 1378, 10, -4 }, { 2193, 10, -4 }, { 788, 10, -4 }, { 16042, 10, -4 }, { 16175, 10, -4 }, { -9248, 10, -4 }, { -12575, 10, -4 }, { 12345, 10, -4 }, { 11778, 10, -4 }, { -1731, 10, -4 }, { 11647, 10, -4 }, { -8368, 10, -4 }, { 213, 10, -3 }, { -2116, 10, -4 }, { 7951, 10, -4 }, { -9511, 10, -4 }, { 12075, 10, -4 }, { -521, 10, -3 }, { -9136, 10, -4 }, { 2167, 10, -4 }, { 8281, 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 "042730AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 538323, 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 { 78891, 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 { "10366900 7 17561072584665676587", "10968037 39 18410571782376566933", "11045977 3 18059850701050870456", "11315181 36 18130787871692636073", "12091667 2 16732699446141179404", "12616971 3 17095251336494754174", "12838862 33 18262501646764996893", "13288520 33 18334857234023499893", "13631057 29 18339076102931291419", "13740256 8 18335420209609555348", "13911882 115 18131079225194692622", "14251732 16 18411417350163696912", "14765038 42 18338248071806549555", "14849402 71 18270121352831098392", "15537594 2 17894347761278515963", "15716309 27 18040996233282912368", "17093844 174 18335416876572768801", "17780758 139 18413109472351177609", "17844677 252 17489870462129662344", "1813 80 17604443898358900261", "19377110 9 18187638069209851200", "20281389 69 11024104348461660082", "21236236 1 18409449223633046842", "21267235 1 18335143150350212139", "220451 1 18259988150415271074", "23035841 295 18335420153928045762", "23402539 116 16225762999968258236", "23466295 7 16952550223715697755", "23559900 14 18341604962627039737", "23622692 118 18197493133595384999", "335352 9 18408600375598243685", "4073 2 18408328791726058850", "4325135 7 18187083953787905596", "474229 33 18334856126127964510", "5104073 3 18413106194874542856", "559249 180 18334856126402115223", "5758199 1 18409168814567328840", "59682541 35 18187086195787480872", "67856867 119 18189057649969044516", "7062679 117 18408885157114436678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39761, 10, -2 }, { 1729, 10, -2 }, { 221, 10, -2 }, { 81, 10, -2 }, { 2904, 10, -2 }, { 104, 10, -2 }, { -5, 10, -2 }, { 43, 10, -2 }, { -242, 10, -2 }, { -282, 10, -2 }, { -7, 10, -2 }, { -64, 10, -2 }, { -15, 10, -2 }, { -62, 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 { 817655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2283, 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, 61, 20, 82, 80, 8, 41, 40, 114, 3, 100, 91, 112, 23, 95, 108, 63, 2, 66, 78, 77, 89, 30, 86, 65, 76, 4, 45, 92, 70, 113, 9, 13, 48, 118, 69, 36, 101, 42, 10, 110, 15, 117, 103, 105, 18, 7, 115, 106, 6, 62, 50, 58, 68, 97, 32, 34, 75, 90, 109, 44, 52, 93, 12, 17, 111, 37, 46, 73, 39, 22, 25, 38, 85, 31, 51, 107, 94, 28, 116, 43, 71, 11, 83, 53, 19, 99, 87, 16, 49, 14, 74, 81, 54, 55, 104, 64, 57, 24, 47, 96, 35, 33, 60, 26, 102, 79, 29, 5, 72, 88, 21, 27, 84, 98, 56, 59, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "10 -0.49", "11 0.28", "12 0.28", "13 0.28", "14 0.54", "15 0.28", "16 0.04", "17 0.43", "18 0.72", "19 0.06", "2 -0.68", "20 0.57", "29 0.4", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "33 0.37", "4 -0.68", "5 -0.57", "6 -0.57", "7 0.31", "8 -0.71", "9 -0.57" } }, { 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 { 8, 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 { "15", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 7 9 16 cation", "3 8 9 17 cation", "5 1 11 12 13 14 rings", "5 7 8 9 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }