PC-Compounds ::= { { id { id cid 19324 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 7, 7, 8, 4, 11, 28, 5, 6, 20, 8, 21, 9, 22, 23, 12, 13, 24, 25, 10, 26, 27, 11, 29, 30, 31, 32, 14, 33, 34, 15, 16, 35, 36, 37, 17, 38, 18, 39, 19, 40, 19, 41, 42 }, order { 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 20, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 8, below 21, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 2, bottom 12, below 13, 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, 40, 41, 42 }, conformers { { x { { 131, 10, -3 }, { -7478, 10, -4 }, { 27936, 10, -4 }, { 2339, 10, -3 }, { 11945, 10, -4 }, { 34931, 10, -4 }, { -10658, 10, -4 }, { 5219, 10, -4 }, { 46778, 10, -4 }, { 50816, 10, -4 }, { 38825, 10, -4 }, { -15247, 10, -4 }, { -21577, 10, -4 }, { -18245, 10, -4 }, { -34038, 10, -4 }, { -19124, 10, -4 }, { -44049, 10, -4 }, { -29135, 10, -4 }, { -41597, 10, -4 }, { 1962, 10, -3 }, { 1525, 10, -3 }, { 38213, 10, -4 }, { 31663, 10, -4 }, { 10515, 10, -4 }, { 3494, 10, -4 }, { 55253, 10, -4 }, { 44053, 10, -4 }, { 20126, 10, -4 }, { 58584, 10, -4 }, { 55178, 10, -4 }, { 35291, 10, -4 }, { 41944, 10, -4 }, { -23938, 10, -4 }, { -7277, 10, -4 }, { -26824, 10, -4 }, { -9647, 10, -4 }, { -20692, 10, -4 }, { -3611, 10, -3 }, { -9558, 10, -4 }, { -53746, 10, -4 }, { -2723, 10, -3 }, { -49389, 10, -4 } }, y { { 4725, 10, -4 }, { 15316, 10, -4 }, { -2732, 10, -4 }, { -1385, 10, -4 }, { 8717, 10, -4 }, { 305, 10, -3 }, { 10263, 10, -4 }, { 9622, 10, -4 }, { -6516, 10, -4 }, { -8466, 10, -4 }, { -1243, 10, -3 }, { 22034, 10, -4 }, { -303, 10, -4 }, { 17728, 10, -4 }, { 294, 10, -3 }, { -13228, 10, -4 }, { -6746, 10, -4 }, { -22915, 10, -4 }, { -19674, 10, -4 }, { -11168, 10, -4 }, { 18657, 10, -4 }, { 13169, 10, -4 }, { 3453, 10, -4 }, { 16002, 10, -4 }, { -205, 10, -4 }, { -2648, 10, -4 }, { -16201, 10, -4 }, { -5667, 10, -4 }, { -16164, 10, -4 }, { 838, 10, -4 }, { -2243, 10, -3 }, { -12958, 10, -4 }, { 27129, 10, -4 }, { 29581, 10, -4 }, { 10966, 10, -4 }, { 12851, 10, -4 }, { 26529, 10, -4 }, { 12919, 10, -4 }, { -16137, 10, -4 }, { -423, 10, -3 }, { -32983, 10, -4 }, { -27217, 10, -4 } }, z { { 5804, 10, -4 }, { -13149, 10, -4 }, { 1158, 10, -3 }, { -2317, 10, -4 }, { -2873, 10, -4 }, { -11413, 10, -4 }, { -2, 10, -3 }, { -16325, 10, -4 }, { -1037, 10, -3 }, { 4204, 10, -4 }, { 12784, 10, -4 }, { 8575, 10, -4 }, { -821, 10, -4 }, { 2283, 10, -3 }, { -6181, 10, -4 }, { 3809, 10, -4 }, { -6912, 10, -4 }, { 3077, 10, -4 }, { -2284, 10, -4 }, { -5603, 10, -4 }, { 429, 10, -4 }, { -8698, 10, -4 }, { -21865, 10, -4 }, { -23445, 10, -4 }, { -20857, 10, -4 }, { -16134, 10, -4 }, { -14741, 10, -4 }, { 17445, 10, -4 }, { 4896, 10, -4 }, { 8056, 10, -4 }, { 9989, 10, -4 }, { 23271, 10, -4 }, { 4253, 10, -4 }, { 8892, 10, -4 }, { 23406, 10, -4 }, { 27527, 10, -4 }, { 28876, 10, -4 }, { -9941, 10, -4 }, { 8046, 10, -4 }, { -11108, 10, -4 }, { 6678, 10, -4 }, { -286, 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 "00004B7C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 33553, 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 { 40637, 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 { "10366900 7 17775284963053389994", "10465860 250 18202280338223221417", "11046707 91 18408322189690898486", "11315181 36 18411420601258735104", "11578080 2 18189035620691848052", "11796584 16 18409727383026822023", "12363563 72 18059580242886780687", "12553582 1 17749404637126405792", "12633257 1 17775019967728895545", "12824470 246 18408603673204679475", "13544653 18 18269553995533257875", "13583140 156 16701736030450667270", "14178342 30 18129107719019547822", "14289901 80 17418091005920735460", "14341114 328 12103568627746240127", "14576447 43 17967250931777780654", "15806764 133 15554181285249654432", "16752209 62 18336817624469399475", "17804303 29 18410571820946973855", "1798214 20 17968090958239466854", "18186145 218 14201391694584037509", "18222031 100 17131553954763865661", "18915474 69 18040435503738243574", "193927 3 18338526329768560279", "19862831 5 15864070962204427628", "200 152 17385723582521999828", "20281475 54 18335421214959028114", "20374829 77 18334851740586547327", "20645477 70 16081088139415753002", "20671657 53 18187645855389706589", "21033648 29 15769200640921122298", "21250096 35 18337105760776959695", "21452121 71 18334862761261684213", "22646028 28 18186799175680864994", "22854114 59 15410895162899472486", "23175994 123 18201998867726152889", "23402539 116 17989202629981556221", "23503958 8 18200599090465861474", "23557571 272 17488756587862287745", "23559900 14 18339915013044099192", "3004659 81 17894342289748669198", "3086196 2 18202286887658146233", "312423 11 18272382991997490344", "339767 52 18187635921362673434", "3729539 64 12470015907297752912", "4028521 119 11386361539075037670", "59755656 520 17699580134480768345", "7226269 152 18059576837558451329", "81228 2 17702128927188153009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 942, 10, -2 }, { 208, 10, -2 }, { 151, 10, -2 }, { 704, 10, -2 }, { 3, 10, -2 }, { 29, 10, -2 }, { -572, 10, -2 }, { -36, 10, -2 }, { -218, 10, -2 }, { 64, 10, -2 }, { 41, 10, -2 }, { 61, 10, -2 }, { -85, 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 { 786986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2105, 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, 47, 46, 26, 34, 8, 39, 45, 10, 28, 42, 48, 14, 33, 19, 20, 54, 6, 22, 55, 13, 41, 49, 12, 37, 35, 32, 25, 38, 21, 50, 3, 40, 52, 30, 4, 43, 7, 53, 2, 9, 18, 51, 29, 44, 11, 31, 27, 16, 23, 24, 5, 36, 15, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "11 0.27", "13 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "28 0.36", "3 -0.9", "38 0.15", "39 0.15", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "5 0.28", "7 0.7", "8 0.28" } }, { 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 { 52, 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 { "8", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 5 7 8 rings", "6 13 15 16 17 18 19 rings", "6 3 4 6 9 10 11 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }