PC-Compounds ::= { { id { id cid 44184905 }, 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, 68, 69, 70, 71, 72, 73, 74, 75 }, element { s, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34 }, aid2 { 32, 33, 10, 59, 13, 60, 12, 22, 24, 22, 31, 33, 12, 13, 15, 16, 10, 12, 17, 35, 11, 36, 14, 19, 37, 20, 38, 18, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 21, 50, 51, 52, 53, 54, 22, 55, 56, 23, 57, 58, 26, 27, 25, 28, 61, 26, 62, 63, 64, 65, 66, 67, 29, 30, 68, 69, 70, 31, 71, 32, 72, 34, 73, 74, 75 }, order { single, single, single, single, single, single, double, single, single, double, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 17, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 19, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 8, bottom 20, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 25, bottom 28, below 61, parity clockwise, type tetrahedral }, planar { left 23, ltop 21, lbottom 27, right 26, rtop 25, rbottom 64, parity same, type planar }, planar { left 28, ltop 24, lbottom 29, right 30, rtop 71, rbottom 31, parity opposite, type planar } }, 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, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 80315, 10, -4 }, { -52278, 10, -4 }, { -25465, 10, -4 }, { -51348, 10, -4 }, { 11052, 10, -4 }, { 4134, 10, -4 }, { 59937, 10, -4 }, { -27696, 10, -4 }, { -40889, 10, -4 }, { -4907, 10, -3 }, { -42266, 10, -4 }, { -40897, 10, -4 }, { -18567, 10, -4 }, { -30424, 10, -4 }, { -31362, 10, -4 }, { -20709, 10, -4 }, { -46909, 10, -4 }, { -21993, 10, -4 }, { -52726, 10, -4 }, { -4981, 10, -4 }, { -15259, 10, -4 }, { 3837, 10, -4 }, { -4478, 10, -4 }, { 20727, 10, -4 }, { 15083, 10, -4 }, { 8681, 10, -4 }, { -9273, 10, -4 }, { 32981, 10, -4 }, { 30894, 10, -4 }, { 44668, 10, -4 }, { 57352, 10, -4 }, { 6722, 10, -3 }, { 7176, 10, -3 }, { 77952, 10, -4 }, { -30627, 10, -4 }, { -58682, 10, -4 }, { -38746, 10, -4 }, { -16869, 10, -4 }, { -2369, 10, -3 }, { -34191, 10, -4 }, { -22488, 10, -4 }, { -36527, 10, -4 }, { -38089, 10, -4 }, { -12245, 10, -4 }, { -27575, 10, -4 }, { -16884, 10, -4 }, { -57508, 10, -4 }, { -46071, 10, -4 }, { -4186, 10, -3 }, { -14321, 10, -4 }, { -28119, 10, -4 }, { -56047, 10, -4 }, { -61527, 10, -4 }, { -48677, 10, -4 }, { -6089, 10, -4 }, { 453, 10, -4 }, { -22728, 10, -4 }, { -11011, 10, -4 }, { -58938, 10, -4 }, { -25454, 10, -4 }, { 23084, 10, -4 }, { 23114, 10, -4 }, { 8052, 10, -4 }, { 15741, 10, -4 }, { -14856, 10, -4 }, { -101, 10, -3 }, { -15836, 10, -4 }, { 33035, 10, -4 }, { 37149, 10, -4 }, { 20608, 10, -4 }, { 44896, 10, -4 }, { 67425, 10, -4 }, { 79894, 10, -4 }, { 87389, 10, -4 }, { 71307, 10, -4 } }, y { { 13378, 10, -4 }, { -1941, 10, -4 }, { 3662, 10, -4 }, { 18765, 10, -4 }, { 2054, 10, -4 }, { -3819, 10, -4 }, { 2793, 10, -4 }, { 24504, 10, -4 }, { 13834, 10, -4 }, { 66, 10, -3 }, { -11886, 10, -4 }, { 19045, 10, -4 }, { 12395, 10, -4 }, { -17093, 10, -4 }, { 32632, 10, -4 }, { 34178, 10, -4 }, { 24806, 10, -4 }, { -28279, 10, -4 }, { -22997, 10, -4 }, { 15822, 10, -4 }, { -23811, 10, -4 }, { 3541, 10, -4 }, { -33169, 10, -4 }, { -868, 10, -3 }, { -20011, 10, -4 }, { -30998, 10, -4 }, { -45084, 10, -4 }, { -2859, 10, -4 }, { 24, 10, -2 }, { -2751, 10, -4 }, { 2757, 10, -4 }, { 808, 10, -3 }, { 8158, 10, -4 }, { 9912, 10, -4 }, { 1205, 10, -3 }, { 2238, 10, -4 }, { -9163, 10, -4 }, { 6676, 10, -4 }, { -8782, 10, -4 }, { -20793, 10, -4 }, { 36954, 10, -4 }, { 26538, 10, -4 }, { 40919, 10, -4 }, { 39271, 10, -4 }, { 42018, 10, -4 }, { 29037, 10, -4 }, { 26372, 10, -4 }, { 222, 10, -2 }, { 34401, 10, -4 }, { -31223, 10, -4 }, { -37188, 10, -4 }, { -27079, 10, -4 }, { -19261, 10, -4 }, { -31258, 10, -4 }, { 19779, 10, -4 }, { 2337, 10, -3 }, { -2265, 10, -3 }, { -13885, 10, -4 }, { -9012, 10, -4 }, { 7737, 10, -4 }, { -12401, 10, -4 }, { -24905, 10, -4 }, { -161, 10, -2 }, { -38089, 10, -4 }, { -41831, 10, -4 }, { -51396, 10, -4 }, { -51305, 10, -4 }, { -5379, 10, -4 }, { 11125, 10, -4 }, { 58, 10, -2 }, { -6565, 10, -4 }, { 9115, 10, -4 }, { 20485, 10, -4 }, { 4408, 10, -4 }, { 6147, 10, -4 } }, z { { -157, 10, -4 }, { -28161, 10, -4 }, { 20086, 10, -4 }, { 7911, 10, -4 }, { 6864, 10, -4 }, { 28097, 10, -4 }, { -1203, 10, -3 }, { 7587, 10, -4 }, { -13175, 10, -4 }, { -14474, 10, -4 }, { -8299, 10, -4 }, { 1321, 10, -4 }, { 11062, 10, -4 }, { -16806, 10, -4 }, { 20212, 10, -4 }, { -212, 10, -3 }, { -22066, 10, -4 }, { -1045, 10, -3 }, { -6499, 10, -4 }, { 17299, 10, -4 }, { 2513, 10, -4 }, { 18323, 10, -4 }, { 7359, 10, -4 }, { 6051, 10, -4 }, { -2651, 10, -4 }, { 5456, 10, -4 }, { 15188, 10, -4 }, { -268, 10, -4 }, { -14206, 10, -4 }, { 6422, 10, -4 }, { 1539, 10, -4 }, { 9568, 10, -4 }, { -14088, 10, -4 }, { -27406, 10, -4 }, { -16469, 10, -4 }, { -941, 10, -3 }, { 1684, 10, -4 }, { 1898, 10, -4 }, { -19195, 10, -4 }, { -26427, 10, -4 }, { 24953, 10, -4 }, { 27704, 10, -4 }, { 17685, 10, -4 }, { 2611, 10, -4 }, { -5487, 10, -4 }, { -10994, 10, -4 }, { -19759, 10, -4 }, { -32667, 10, -4 }, { -207, 10, -2 }, { -17728, 10, -4 }, { -8688, 10, -4 }, { -16098, 10, -4 }, { -1155, 10, -4 }, { -567, 10, -4 }, { 27462, 10, -4 }, { 11529, 10, -4 }, { 10452, 10, -4 }, { 981, 10, -4 }, { -28388, 10, -4 }, { 28907, 10, -4 }, { 16105, 10, -4 }, { -8331, 10, -4 }, { -10098, 10, -4 }, { 9759, 10, -4 }, { 24027, 10, -4 }, { 18627, 10, -4 }, { 9019, 10, -4 }, { -21604, 10, -4 }, { -16307, 10, -4 }, { -15811, 10, -4 }, { 16612, 10, -4 }, { 20329, 10, -4 }, { -29479, 10, -4 }, { -2811, 10, -3 }, { -35253, 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 "02A2354900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716872, 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 { 50748, 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 { "10190206 1 18412829101307649392", "10454371 7 18272093824845090116", "10554248 39 17603587409957656118", "10577160 103 17773588507428804056", "10577160 183 17968084323485231130", "10674148 151 16774078436628534529", "10816530 23 17538261957132474749", "10838868 229 9077190313277515836", "11434127 23 18131349678731284701", "12717326 150 14402969452699520380", "12788726 201 18342450456777214226", "13726171 33 17702953513521868313", "13782708 43 14979955844554150412", "13947920 24 18261096474830590061", "13947947 140 12319153175466611981", "14114206 34 18057294289794079037", "14765038 42 17917160390472804537", "14931854 50 18200295664016530231", "15328829 1 17896576480692184162", "15463212 79 18336544923957783650", "15950262 2 16372390495131076375", "19958102 18 18202289083040796606", "21033650 10 18272382974733108254", "21639891 77 17900550278296729619", "22122407 14 16515693285995723284", "23569914 152 17484534330800989398", "255183 451 17340956064670689375", "2838139 119 17675924305107374836", "397830 11 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3983, 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 "2012.02.08" }, value ivec { 1, 29, 16, 51, 24, 60, 58, 55, 32, 44, 42, 50, 11, 57, 40, 59, 45, 31, 10, 12, 19, 53, 30, 23, 48, 33, 20, 25, 54, 14, 46, 28, 27, 7, 43, 4, 34, 56, 49, 21, 18, 13, 41, 52, 22, 17, 8, 38, 35, 26, 6, 2, 3, 36, 5, 15, 37, 9, 39, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.28", "12 0.45", "13 0.28", "2 -0.68", "20 0.06", "21 0.14", "22 0.66", "23 -0.28", "24 0.42", "25 0.14", "26 -0.29", "27 0.14", "28 -0.28", "29 0.14", "3 -0.68", "30 -0.1", "31 0.18", "32 -0.11", "33 0.2", "34 0.18", "4 -0.57", "5 -0.43", "59 0.4", "6 -0.57", "60 0.4", "64 0.15", "7 -0.57", "71 0.15", "72 0.15", "8 0.06", "9 0.06" } }, { 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 { 44, 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 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 8 15 16 hydrophobe", "5 1 7 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }