PC-Compounds ::= { { id { id cid 59026380 }, 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 }, 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, 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, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 25, 18, 28, 26, 29, 6, 11, 7, 23, 27, 20, 24, 9, 11, 14, 10, 20, 13, 16, 19, 13, 17, 21, 30, 15, 31, 18, 22, 32, 23, 24, 19, 33, 34, 22, 35, 36, 37, 38, 26, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -27575, 10, -4 }, { -4999, 10, -3 }, { -446, 10, -3 }, { -27982, 10, -4 }, { 49942, 10, -4 }, { -17111, 10, -4 }, { 59868, 10, -4 }, { -16557, 10, -4 }, { -5497, 10, -4 }, { 6742, 10, -4 }, { -27862, 10, -4 }, { 28811, 10, -4 }, { 17043, 10, -4 }, { -16559, 10, -4 }, { -27737, 10, -4 }, { 8209, 10, -4 }, { 3942, 10, -3 }, { -38936, 10, -4 }, { -38926, 10, -4 }, { -6205, 10, -4 }, { 30277, 10, -4 }, { 19978, 10, -4 }, { 37502, 10, -4 }, { 53378, 10, -4 }, { -14932, 10, -4 }, { -17042, 10, -4 }, { 53058, 10, -4 }, { -61045, 10, -4 }, { -5811, 10, -4 }, { 15772, 10, -4 }, { -792, 10, -3 }, { 274, 10, -4 }, { -47412, 10, -4 }, { 1986, 10, -4 }, { 3932, 10, -3 }, { 21112, 10, -4 }, { 28617, 10, -4 }, { 59167, 10, -4 }, { -10177, 10, -4 }, { -8115, 10, -4 }, { -23758, 10, -4 }, { -21768, 10, -4 }, { 58237, 10, -4 }, { 59459, 10, -4 }, { 43816, 10, -4 }, { -58503, 10, -4 }, { -65162, 10, -4 }, { -68931, 10, -4 }, { 411, 10, -3 }, { -12179, 10, -4 }, { -9953, 10, -4 } }, y { { -20435, 10, -4 }, { -10231, 10, -4 }, { -48496, 10, -4 }, { 31641, 10, -4 }, { -887, 10, -3 }, { 39783, 10, -4 }, { -4462, 10, -4 }, { 13762, 10, -4 }, { 22092, 10, -4 }, { 17893, 10, -4 }, { 1897, 10, -3 }, { 8125, 10, -4 }, { 12161, 10, -4 }, { 496, 10, -4 }, { -7604, 10, -4 }, { 19587, 10, -4 }, { 2224, 10, -4 }, { -2494, 10, -4 }, { 10692, 10, -4 }, { 34986, 10, -4 }, { 9819, 10, -4 }, { 15554, 10, -4 }, { -5137, 10, -4 }, { 2308, 10, -4 }, { -27041, 10, -4 }, { -41882, 10, -4 }, { -16779, 10, -4 }, { -4212, 10, -4 }, { -62449, 10, -4 }, { 11037, 10, -4 }, { -3326, 10, -4 }, { 24029, 10, -4 }, { 15166, 10, -4 }, { 42037, 10, -4 }, { 6705, 10, -4 }, { 1686, 10, -3 }, { -8087, 10, -4 }, { 7018, 10, -4 }, { -25391, 10, -4 }, { -23441, 10, -4 }, { -45937, 10, -4 }, { -43512, 10, -4 }, { -25831, 10, -4 }, { -10841, 10, -4 }, { -19434, 10, -4 }, { -1427, 10, -4 }, { 4176, 10, -4 }, { -11783, 10, -4 }, { -67009, 10, -4 }, { -67006, 10, -4 }, { -64305, 10, -4 } }, z { { -7241, 10, -4 }, { 5633, 10, -4 }, { -5815, 10, -4 }, { 11118, 10, -4 }, { 16284, 10, -4 }, { 9441, 10, -4 }, { 8366, 10, -4 }, { 113, 10, -4 }, { -1579, 10, -4 }, { -8133, 10, -4 }, { 664, 10, -3 }, { -6984, 10, -4 }, { -675, 10, -4 }, { -4523, 10, -4 }, { -2699, 10, -4 }, { -21902, 10, -4 }, { 685, 10, -4 }, { 375, 10, -3 }, { 8354, 10, -4 }, { 3223, 10, -4 }, { -20753, 10, -4 }, { -2821, 10, -3 }, { 12122, 10, -4 }, { -1145, 10, -4 }, { -7575, 10, -4 }, { -528, 10, -3 }, { 27948, 10, -4 }, { 12341, 10, -4 }, { -3503, 10, -4 }, { 10076, 10, -4 }, { -9876, 10, -4 }, { -27866, 10, -4 }, { 13449, 10, -4 }, { 2281, 10, -4 }, { -25924, 10, -4 }, { -38932, 10, -4 }, { 17551, 10, -4 }, { -8966, 10, -4 }, { -17317, 10, -4 }, { 25, 10, -3 }, { -12944, 10, -4 }, { 4483, 10, -4 }, { 2468, 10, -3 }, { 3452, 10, -3 }, { 3314, 10, -3 }, { 22625, 10, -4 }, { 6624, 10, -4 }, { 12971, 10, -4 }, { -4057, 10, -4 }, { -11147, 10, -4 }, { 6455, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384ABCC00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 103303, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40634, 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 { "10319926 262 17986954042930080144", "1100329 8 18268151053467683475", "12236239 1 18113626680857656956", "12422481 6 17973721372923155994", "12553582 1 18199484314439978277", "12633257 1 17775003522230852272", "12788726 201 18267045966429421581", "12839892 36 18338521824584970793", "13004483 165 18408601482867050801", "13140716 1 18055358186997854197", "13583140 156 17630867336703483784", "13726171 33 17622763067658704293", "13994607 96 11527655453302129605", "14705955 166 17346322557386546056", "14950920 106 18197472088461363416", "15320294 125 18260822700825764614", "15403338 16 17313093125657091371", "16728300 4 18041552547406892939", "17818456 19 18410292549336329078", "1813 80 17676777470321983884", "19319366 153 17393627082197187709", "20511986 3 18113613508583343916", "20554085 129 17770206173085597265", "20642791 105 18336267839061005205", "20775530 9 17903346353603788726", "21033648 29 16845290480376511496", "21133410 171 16834835503533962630", "21814621 53 15409243697273978895", "22956985 138 17975995171744791727", "229767 44 18337940196067394362", "23559900 14 17700436696956902268", "3380486 77 18268446770661767509", "3882209 13 17338123726574700934", "4394409 98 18336250289797481167", "46194498 28 14924231572650136038", "463206 1 18191586560745528866", "5171179 24 16679493768977543157", "5309563 4 16397194807355148623", "602551 16 18271812302639420324", "7970288 3 17385719158721789482", "9896288 288 18199193875523713953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55927, 10, -2 }, { 1105, 10, -2 }, { 593, 10, -2 }, { 194, 10, -2 }, { 648, 10, -2 }, { 1036, 10, -2 }, { 26, 10, -2 }, { 273, 10, -2 }, { -707, 10, -2 }, { -441, 10, -2 }, { 93, 10, -2 }, { 263, 10, -2 }, { -33, 10, -2 }, { -33, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1226152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 138, 74, 57, 122, 17, 61, 110, 111, 58, 134, 131, 109, 118, 19, 64, 103, 88, 42, 75, 112, 35, 69, 29, 70, 84, 59, 46, 106, 48, 51, 121, 85, 63, 12, 9, 97, 104, 47, 77, 52, 119, 41, 137, 53, 139, 78, 13, 100, 30, 101, 114, 16, 140, 126, 49, 82, 32, 98, 125, 38, 66, 115, 96, 15, 128, 50, 123, 102, 60, 72, 27, 36, 26, 89, 95, 37, 65, 83, 39, 91, 45, 136, 18, 71, 73, 68, 62, 129, 92, 105, 20, 99, 31, 44, 94, 107, 43, 90, 34, 24, 23, 93, 7, 135, 80, 40, 14, 21, 1, 113, 116, 3, 54, 11, 5, 79, 8, 120, 87, 76, 132, 133, 56, 108, 55, 127, 33, 124, 2, 28, 130, 25, 81, 86, 22, 10, 117, 67, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "11 0.31", "12 0.05", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.05", "18 0.08", "19 -0.15", "2 -0.36", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.3", "24 0.14", "25 0.28", "26 0.28", "27 0.26", "28 0.28", "29 0.28", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.31", "5 0.31", "6 -0.31", "7 -0.71" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 acceptor", "5 5 7 17 23 24 rings", "6 10 12 13 16 21 22 rings", "6 4 6 8 9 11 20 rings", "6 8 11 14 15 18 19 rings" } } }, count { heavy-atom 29, 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 } } }