PC-Compounds ::= { { id { id cid 4679731 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 15, 29, 23, 32, 24, 34, 8, 9, 12, 10, 11, 13, 12, 19, 17, 19, 10, 35, 36, 11, 37, 38, 39, 40, 41, 42, 14, 15, 16, 17, 18, 20, 22, 43, 21, 23, 44, 26, 25, 45, 24, 46, 25, 47, 24, 48, 27, 28, 30, 49, 31, 50, 51, 52, 53, 33, 54, 33, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -49374, 10, -4 }, { 40597, 10, -4 }, { 60855, 10, -4 }, { -2074, 10, -4 }, { -29784, 10, -4 }, { 5336, 10, -4 }, { 28819, 10, -4 }, { -10787, 10, -4 }, { -8123, 10, -4 }, { -23668, 10, -4 }, { -20915, 10, -4 }, { 8483, 10, -4 }, { -43453, 10, -4 }, { 21475, 10, -4 }, { -53253, 10, -4 }, { -48029, 10, -4 }, { 31614, 10, -4 }, { 24515, 10, -4 }, { 15836, 10, -4 }, { -66838, 10, -4 }, { 44746, 10, -4 }, { -61615, 10, -4 }, { 37725, 10, -4 }, { 4785, 10, -3 }, { -71018, 10, -4 }, { 12919, 10, -4 }, { 22275, 10, -4 }, { 705, 10, -4 }, { -48401, 10, -4 }, { 1945, 10, -3 }, { -212, 10, -3 }, { 40719, 10, -4 }, { 7253, 10, -4 }, { 68278, 10, -4 }, { -13179, 10, -4 }, { -5798, 10, -4 }, { -1194, 10, -4 }, { -10492, 10, -4 }, { -21469, 10, -4 }, { -30323, 10, -4 }, { -25845, 10, -4 }, { -1838, 10, -3 }, { -41006, 10, -4 }, { 16767, 10, -4 }, { -74222, 10, -4 }, { 52805, 10, -4 }, { -64872, 10, -4 }, { -81596, 10, -4 }, { 31835, 10, -4 }, { -6778, 10, -4 }, { -4109, 10, -3 }, { -4506, 10, -3 }, { -58166, 10, -4 }, { 26736, 10, -4 }, { -1161, 10, -3 }, { 48278, 10, -4 }, { 43221, 10, -4 }, { 30852, 10, -4 }, { 5052, 10, -4 }, { 63729, 10, -4 }, { 78413, 10, -4 }, { 68863, 10, -4 } }, y { { 18078, 10, -4 }, { 38164, 10, -4 }, { 19263, 10, -4 }, { 11064, 10, -4 }, { 8774, 10, -4 }, { -11003, 10, -4 }, { -15868, 10, -4 }, { 10999, 10, -4 }, { 17595, 10, -4 }, { 3413, 10, -4 }, { 10189, 10, -4 }, { 2087, 10, -4 }, { 6484, 10, -4 }, { 6942, 10, -4 }, { 11143, 10, -4 }, { -658, 10, -4 }, { -2715, 10, -4 }, { 20667, 10, -4 }, { -19297, 10, -4 }, { 8793, 10, -4 }, { 176, 10, -3 }, { -3008, 10, -4 }, { 24858, 10, -4 }, { 15391, 10, -4 }, { 1716, 10, -4 }, { -33394, 10, -4 }, { -42498, 10, -4 }, { -38095, 10, -4 }, { 32249, 10, -4 }, { -56157, 10, -4 }, { -51754, 10, -4 }, { 44651, 10, -4 }, { -60784, 10, -4 }, { 20951, 10, -4 }, { 21344, 10, -4 }, { 6437, 10, -4 }, { 17894, 10, -4 }, { 27996, 10, -4 }, { -7224, 10, -4 }, { 3955, 10, -4 }, { 1587, 10, -3 }, { 257, 10, -4 }, { -4623, 10, -4 }, { 28237, 10, -4 }, { 12435, 10, -4 }, { -5511, 10, -4 }, { -8545, 10, -4 }, { -122, 10, -4 }, { -3921, 10, -3 }, { -31326, 10, -4 }, { 34972, 10, -4 }, { 36305, 10, -4 }, { 36562, 10, -4 }, { -6319, 10, -3 }, { -55364, 10, -4 }, { 40184, 10, -4 }, { 5518, 10, -3 }, { 4405, 10, -3 }, { -7142, 10, -3 }, { 28678, 10, -4 }, { 24102, 10, -4 }, { 11503, 10, -4 } }, z { { 17012, 10, -4 }, { -1093, 10, -4 }, { -3291, 10, -4 }, { 2736, 10, -4 }, { -1162, 10, -4 }, { 1742, 10, -4 }, { -606, 10, -4 }, { 14518, 10, -4 }, { -8877, 10, -4 }, { 11133, 10, -4 }, { -12821, 10, -4 }, { 1599, 10, -4 }, { -3159, 10, -4 }, { 397, 10, -4 }, { 5937, 10, -4 }, { -14488, 10, -4 }, { -712, 10, -4 }, { 273, 10, -4 }, { 618, 10, -4 }, { 3818, 10, -4 }, { -1933, 10, -4 }, { -16604, 10, -4 }, { -959, 10, -4 }, { -2064, 10, -4 }, { -7451, 10, -4 }, { 699, 10, -4 }, { 5718, 10, -4 }, { -4234, 10, -4 }, { 15765, 10, -4 }, { 58, 10, -2 }, { -4151, 10, -4 }, { -13798, 10, -4 }, { 866, 10, -4 }, { 8769, 10, -4 }, { 17277, 10, -4 }, { 23151, 10, -4 }, { -17368, 10, -4 }, { -6308, 10, -4 }, { 9564, 10, -4 }, { 19797, 10, -4 }, { -20803, 10, -4 }, { -16735, 10, -4 }, { -21784, 10, -4 }, { 1199, 10, -4 }, { 10911, 10, -4 }, { -282, 10, -3 }, { -25361, 10, -4 }, { -9095, 10, -4 }, { 9727, 10, -4 }, { -8296, 10, -4 }, { 8087, 10, -4 }, { 25353, 10, -4 }, { 13351, 10, -4 }, { 9725, 10, -4 }, { -8009, 10, -4 }, { -20333, 10, -4 }, { -12243, 10, -4 }, { -185, 10, -2 }, { 931, 10, -4 }, { 15047, 10, -4 }, { 6141, 10, -4 }, { 14266, 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 "0047683300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1676318, 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 { 56005, 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 { "10010297 198 18268718208199453589", "102385 1 17904197027727251404", "10411042 1 17689154509165118658", "10595046 47 18342737382789966681", "10622 236 17913746372883881223", "11135609 187 18410567380225271793", "11135926 11 18409441493208489199", "11136131 41 18261945289144537170", "11181472 205 18267018363993577813", "11227688 84 17691135833524062950", "11488393 25 18117265961292364403", "11719270 70 18409719652058997106", "11763715 3 17402352373111672854", "11991303 11 18043255841278921006", "12107183 9 17550675409719889361", "12236239 1 17847063272237075145", "12597179 24 18187367648756676595", "12788726 201 17346605119564852265", "13540713 4 17697606842596864848", "13540713 5 17682673275615670316", "1361 2 18410011035203311081", "13692114 37 18128240393424455822", "13785724 45 17406844981753922855", "138480 1 17905889180464617590", "13911987 19 18335712688171770028", "13968360 50 18408595963812547710", "14190465 44 17982439697289825944", "14790565 3 18338519745493537581", "15250474 111 18200582598192566375", "15274700 147 15659740259551454141", "15400415 2 18410291458462219221", "15705408 1 18122919633250615206", "15927050 60 18341611546474859566", "16993438 75 18045784748119901179", "17138139 8 17701516619312349767", "18365409 1 18123752216993140343", "19315958 150 18335991892328651169", "19319366 153 18342730832194460303", "19427546 62 18337111275683591004", "20028762 73 18272365326860559158", "21133410 221 13489921935841489071", "21133410 52 18124572233556557182", "21772528 278 18340208612676096295", "21792961 116 11959746966784672280", "21796203 349 17691718613151599155", "23569914 152 16892260333626217679", "23576562 1 17899709135481020460", "3103668 31 17904766926727027407", "335352 9 18410578414534637588", "38695281 34 18410013260191724834", "4058900 60 18411146847905222389", "4073 2 18409736153898250947", "4403749 210 18191584365943088904", "5309563 4 17833551194014067106", "563151 97 18413113835780111161", "5758199 1 18342175591802637904", "6058803 2 17986115111226398457", "6669772 16 18413108356013680598", "9658208 31 18127124406397026096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66217, 10, -2 }, { 1498, 10, -2 }, { 739, 10, -2 }, { 123, 10, -2 }, { 1515, 10, -2 }, { 1396, 10, -2 }, { 4, 10, -2 }, { -1556, 10, -2 }, { -73, 10, -2 }, { -97, 10, -1 }, { 16, 10, -2 }, { 157, 10, -2 }, { -74, 10, -2 }, { -235, 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 { 1451789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3564, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 17, 19, 13, 10, 14, 3, 26, 15, 12, 11, 9, 24, 7, 25, 8, 6, 20, 22, 5, 23, 16, 18, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.08", "16 -0.15", "17 0.31", "18 -0.15", "19 0.62", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "33 -0.15", "34 0.28", "4 -0.84", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 19 cation", "6 13 15 16 20 22 25 rings", "6 14 17 18 21 23 24 rings", "6 26 27 28 30 31 33 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 17 19 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }