PC-Compounds ::= { { id { id cid 15051750 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23 }, aid2 { 8, 11, 11, 31, 16, 17, 37, 18, 38, 23, 9, 10, 16, 12, 15, 10, 11, 24, 12, 25, 13, 26, 27, 14, 17, 28, 15, 18, 19, 20, 29, 30, 22, 21, 32, 33, 34, 35, 22, 23, 36, 39 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 11, below 24, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 9, bottom 12, below 25, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 9, below 13, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 14, bottom 17, below 28, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -10046, 10, -4 }, { -23247, 10, -4 }, { -40665, 10, -4 }, { 6093, 10, -4 }, { 23909, 10, -4 }, { 53647, 10, -4 }, { -30112, 10, -4 }, { -1664, 10, -4 }, { -19179, 10, -4 }, { -17392, 10, -4 }, { -134, 10, -2 }, { -959, 10, -3 }, { -451, 10, -4 }, { 11198, 10, -4 }, { 10214, 10, -4 }, { -41018, 10, -4 }, { 3403, 10, -4 }, { 22742, 10, -4 }, { 2081, 10, -3 }, { -54026, 10, -4 }, { 3228, 10, -3 }, { 33242, 10, -4 }, { 4325, 10, -3 }, { -20057, 10, -4 }, { -16767, 10, -4 }, { -16433, 10, -4 }, { -3319, 10, -4 }, { -2365, 10, -4 }, { -4534, 10, -4 }, { 12401, 10, -4 }, { -31953, 10, -4 }, { 20099, 10, -4 }, { -59846, 10, -4 }, { -59593, 10, -4 }, { -52422, 10, -4 }, { 42144, 10, -4 }, { -2325, 10, -4 }, { 32534, 10, -4 }, { 4192, 10, -3 } }, y { { -81, 10, -2 }, { -21562, 10, -4 }, { 18675, 10, -4 }, { -29546, 10, -4 }, { -16646, 10, -4 }, { 20032, 10, -4 }, { 7836, 10, -4 }, { 3243, 10, -4 }, { 982, 10, -4 }, { 14467, 10, -4 }, { -11181, 10, -4 }, { 15478, 10, -4 }, { -16502, 10, -4 }, { -7008, 10, -4 }, { 2649, 10, -4 }, { 1249, 10, -3 }, { -30502, 10, -4 }, { -7596, 10, -4 }, { 11571, 10, -4 }, { 8923, 10, -4 }, { 1086, 10, -3 }, { 1302, 10, -4 }, { 20137, 10, -4 }, { -7, 10, -3 }, { 23219, 10, -4 }, { 16496, 10, -4 }, { 24464, 10, -4 }, { -1724, 10, -3 }, { -37858, 10, -4 }, { -34302, 10, -4 }, { -17477, 10, -4 }, { 19026, 10, -4 }, { 18041, 10, -4 }, { 2097, 10, -4 }, { 4068, 10, -4 }, { 755, 10, -4 }, { -27964, 10, -4 }, { -15511, 10, -4 }, { 27492, 10, -4 } }, z { { -15142, 10, -4 }, { -1104, 10, -4 }, { 17114, 10, -4 }, { -13439, 10, -4 }, { 21084, 10, -4 }, { 3005, 10, -4 }, { -661, 10, -4 }, { -14843, 10, -4 }, { 5634, 10, -4 }, { -417, 10, -4 }, { -1413, 10, -4 }, { -13219, 10, -4 }, { 5452, 10, -4 }, { 3038, 10, -4 }, { -7197, 10, -4 }, { 6505, 10, -4 }, { 382, 10, -4 }, { 10955, 10, -4 }, { -9284, 10, -4 }, { -159, 10, -4 }, { -1373, 10, -4 }, { 8726, 10, -4 }, { -3644, 10, -4 }, { 16364, 10, -4 }, { 589, 10, -3 }, { -2173, 10, -3 }, { -13179, 10, -4 }, { 16241, 10, -4 }, { 2031, 10, -4 }, { 5316, 10, -4 }, { -253, 10, -3 }, { -17176, 10, -4 }, { -1747, 10, -4 }, { 6319, 10, -4 }, { -983, 10, -3 }, { 14951, 10, -4 }, { -18035, 10, -4 }, { 25429, 10, -4 }, { -1176, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00E5ABE600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 852598, 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 { 51395, 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 { "10382601 240 18114467768892871712", "10493431 412 18335985358391482056", "10863032 1 18342744030650085546", "10948715 1 18343871004156145566", "1100329 8 17612597039162008723", "12173636 292 18271238434535961924", "12202030 40 13768752462247142170", "12251169 10 18113896022524661674", "12390115 104 18269009728819897664", "12633257 1 18189047603750083763", "12788726 201 17762352700387093631", "12892183 10 17749115448235938169", "13140716 1 18334013869544556522", "13583140 156 17894920671857266969", "13965767 371 18261680259444030436", "14142880 1 18117834619315149500", "14223421 5 18117279155700884101", "14739800 52 18058712702775426840", "14787075 74 18272929440934304873", "15209294 21 18335982068726036800", "15238133 3 17845931823596204504", "15309172 13 18187357736182692294", "15534591 1 18341894142653259524", "15775835 57 18408041835911811096", "16945 1 18190733133600614391", "18785283 64 18267023856354448298", "19784866 240 8790892903561122008", "19862831 5 12823296788456670324", "204376 136 18410014338318271181", "20510252 161 18199475535173137170", "20626108 58 11747517079990040337", "20739085 24 18042699307547937772", "21731228 192 18408045130051240402", "21756936 100 18271801384848579408", "221357 26 11527946721458221193", "23184049 59 18113339686989876053", "23402539 116 18053939829640585662", "23419403 2 16952797364270007047", "23558518 356 17686063094789480116", "23559900 14 18052260596639338935", "23566358 27 18199746951584971527", "25147074 1 18337371825485053826", "31174 14 17751072514234284130", "427121 178 18129119852455107705", "4340502 62 18336273396489437489", "474 4 18340769252032109041", "5104073 3 18188481506281986368", "58807428 26 18187363242315104154", "59755656 520 18410574020007224524", "633830 44 18202006473607027205", "7364860 26 18197785396759608335", "76465 3 10953745533805292665", "84936 31 17557412194087018279", "9999458 23 18266748991110633094" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42815, 10, -2 }, { 807, 10, -2 }, { 279, 10, -2 }, { 137, 10, -2 }, { 183, 10, -2 }, { 177, 10, -2 }, { 1, 10, -1 }, { -7, 10, 0 }, { 257, 10, -2 }, { -83, 10, -2 }, { -22, 10, -2 }, { -2, 10, -2 }, { 17, 10, -2 }, { -98, 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 { 942914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2282, 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 "2012.02.08" }, value ivec { 1, 16, 64, 65, 12, 40, 26, 23, 60, 11, 58, 66, 2, 46, 52, 9, 8, 50, 54, 30, 48, 21, 38, 68, 18, 19, 62, 27, 14, 61, 55, 25, 34, 7, 4, 59, 51, 45, 17, 20, 15, 5, 6, 37, 67, 49, 63, 36, 32, 10, 53, 22, 29, 31, 47, 44, 42, 28, 35, 69, 13, 41, 57, 56, 3, 39, 33, 24, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.26", "10 -0.05", "11 0.65", "12 0.46", "13 0.14", "14 -0.14", "15 0.1", "16 0.57", "17 0.28", "18 0.08", "19 -0.15", "2 -0.68", "20 0.06", "21 0.09", "22 -0.15", "23 0.42", "24 0.1", "25 0.1", "3 -0.57", "31 0.4", "32 0.15", "36 0.15", "37 0.4", "38 0.45", "39 0.06", "4 -0.68", "5 -0.53", "6 -0.57", "7 -0.36", "8 -0.49", "9 -0.05" } }, { 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 { 38, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 1 8 11 13 14 15 rings", "6 14 15 18 19 21 22 rings", "7 1 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }