PC-Compounds ::= { { id { id cid 70193040 }, 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 { f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 23, 23, 14, 24, 17, 25, 10, 20, 12, 20, 20, 32, 33, 10, 12, 13, 11, 16, 19, 15, 14, 26, 17, 17, 27, 18, 28, 21, 23, 22, 29, 22, 30, 31, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -54025, 10, -4 }, { -46178, 10, -4 }, { -37011, 10, -4 }, { 24938, 10, -4 }, { 48006, 10, -4 }, { -213, 10, -4 }, { 23411, 10, -4 }, { 11227, 10, -4 }, { 1213, 10, -3 }, { 44, 10, -3 }, { -12366, 10, -4 }, { 2371, 10, -3 }, { 12562, 10, -4 }, { 24584, 10, -4 }, { 35606, 10, -4 }, { -20916, 10, -4 }, { 36117, 10, -4 }, { -33249, 10, -4 }, { -16148, 10, -4 }, { 11468, 10, -4 }, { -3703, 10, -3 }, { -28481, 10, -4 }, { -42404, 10, -4 }, { 12652, 10, -4 }, { 51171, 10, -4 }, { 3352, 10, -4 }, { 4474, 10, -3 }, { -18028, 10, -4 }, { -9599, 10, -4 }, { -4659, 10, -3 }, { -31425, 10, -4 }, { 1977, 10, -3 }, { 2515, 10, -4 }, { 14795, 10, -4 }, { 5248, 10, -4 }, { 8827, 10, -4 }, { 4368, 10, -3 }, { 5182, 10, -3 }, { 60893, 10, -4 } }, y { { 13536, 10, -4 }, { -1002, 10, -4 }, { 1859, 10, -3 }, { 28982, 10, -4 }, { 15197, 10, -4 }, { -25931, 10, -4 }, { -25514, 10, -4 }, { -45538, 10, -4 }, { -5181, 10, -4 }, { -12665, 10, -4 }, { -6942, 10, -4 }, { -12264, 10, -4 }, { 8672, 10, -4 }, { 15567, 10, -4 }, { -5114, 10, -4 }, { -213, 10, -3 }, { 8663, 10, -4 }, { 3373, 10, -4 }, { -6251, 10, -4 }, { -31626, 10, -4 }, { 4066, 10, -4 }, { -749, 10, -4 }, { 8508, 10, -4 }, { 35277, 10, -4 }, { 20476, 10, -4 }, { 13673, 10, -4 }, { -10358, 10, -4 }, { -2643, 10, -4 }, { -9959, 10, -4 }, { 8314, 10, -4 }, { -211, 10, -4 }, { -50286, 10, -4 }, { -50583, 10, -4 }, { 4592, 10, -3 }, { 34592, 10, -4 }, { 31503, 10, -4 }, { 27831, 10, -4 }, { 12428, 10, -4 }, { 25439, 10, -4 } }, z { { 5393, 10, -4 }, { 1953, 10, -3 }, { 17953, 10, -4 }, { -5248, 10, -4 }, { 1848, 10, -4 }, { -713, 10, -4 }, { 4019, 10, -4 }, { 5066, 10, -4 }, { -1851, 10, -4 }, { -2912, 10, -4 }, { -6537, 10, -4 }, { 1751, 10, -4 }, { -4199, 10, -4 }, { -2966, 10, -4 }, { 2913, 10, -4 }, { 3378, 10, -4 }, { 594, 10, -4 }, { -115, 10, -4 }, { -19947, 10, -4 }, { 2665, 10, -4 }, { -13525, 10, -4 }, { -2344, 10, -3 }, { 10484, 10, -4 }, { -8854, 10, -4 }, { 14714, 10, -4 }, { -6949, 10, -4 }, { 5682, 10, -4 }, { 13857, 10, -4 }, { -27796, 10, -4 }, { -16458, 10, -4 }, { -3388, 10, -3 }, { 7639, 10, -4 }, { 4181, 10, -4 }, { -10287, 10, -4 }, { -81, 10, -3 }, { -184, 10, -2 }, { 17813, 10, -4 }, { 22106, 10, -4 }, { 14085, 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 "042F0F9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 944429, 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 { 40632, 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 { "10165383 225 17970373561505579284", "10382601 240 18341052908878677198", "10411042 1 17689431581705398738", "10493431 412 18339078302154376920", "10906281 52 18268434702188755420", "11049842 53 16486412053838895751", "11640471 11 17917714582607886049", "12236239 1 17989199348446979781", "12390115 104 18266467683911634966", "12553582 1 17977940185933413150", "12633257 1 17458631158819421761", "12788726 201 17630587107341454623", "12892183 10 18337404738362378881", "13140716 1 18335129887354442090", "13583140 156 16516786187130902636", "14739800 52 17202177730068226690", "14790565 3 18335711580592732956", "15081414 286 18410012139759544956", "15475509 8 17986689073723808462", "15842332 3 17916281884719170511", "1813 80 17624983733428859230", "18186145 218 18411135848831763262", "18219364 16 18114733923552647021", "19784866 34 18341888614972398954", "20511986 3 17846200151593904585", "20715895 44 17120866384468971065", "20739085 24 18334582291861117692", "21033648 29 17603580773647764805", "21041028 32 17831577578830840486", "21503847 285 18129107735909559174", "21756936 100 18131071588325686170", "22122407 14 18127422146673642377", "22182937 141 18193554708250011206", "23559900 14 16154829003629823919", "23598291 2 18059000697053316055", "23845131 108 18335137631011593867", "283562 15 18050272971178912446", "2838139 119 16341996910254224064", "3472631 163 17060339638974070361", "350125 39 17974284627608414358", "38570 142 18201176394094387012", "3886686 26 17617333671557699728", "392239 28 18123766506628804795", "474 4 18411416232696765893", "5104073 3 18337099168513877050", "5252454 2 17608943315037154676", "57527293 21 16733271247716119197", "602551 16 15647060364883247617", "633830 44 18273215292071240414", "81228 2 16677499285044148782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46599, 10, -2 }, { 927, 10, -2 }, { 38, 10, -1 }, { 153, 10, -2 }, { 287, 10, -2 }, { 25, 10, -1 }, { -14, 10, -2 }, { -669, 10, -2 }, { 375, 10, -2 }, { -355, 10, -2 }, { 41, 10, -2 }, { 208, 10, -2 }, { -5, 10, -1 }, { -79, 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 { 1029495, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2 } } } } }, 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 -0.34", "10 0.31", "12 0.31", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.14", "19 -0.15", "2 -0.34", "20 0.72", "21 -0.15", "22 -0.15", "23 1.16", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "4 -0.36", "5 -0.36", "6 -0.62", "7 -0.62", "8 -0.9" } }, { 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 { 4, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "4 6 7 8 20 cation", "6 11 16 18 19 21 22 rings", "6 6 7 9 10 12 20 rings", "6 9 12 13 14 15 17 rings" } } }, count { heavy-atom 25, 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 4 } } }