PC-Compounds ::= { { id { id cid 46500447 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 19, 7, 7, 33, 51, 33, 12, 13, 34, 14, 9, 19, 44, 27, 11, 12, 15, 13, 16, 14, 19, 18, 17, 35, 20, 21, 18, 22, 36, 23, 37, 24, 38, 39, 40, 41, 25, 42, 25, 43, 45, 27, 28, 29, 46, 30, 33, 31, 47, 32, 48, 32, 49, 50 }, order { double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 27, rtop 46, rbottom 26, 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 }, conformers { { x { { -1466, 10, -4 }, { 31605, 10, -4 }, { 12765, 10, -4 }, { -61389, 10, -4 }, { -49694, 10, -4 }, { 13328, 10, -4 }, { 25289, 10, -4 }, { -12175, 10, -4 }, { -24458, 10, -4 }, { 34047, 10, -4 }, { 2474, 10, -3 }, { 26627, 10, -4 }, { 12087, 10, -4 }, { 32595, 10, -4 }, { 48114, 10, -4 }, { 27255, 10, -4 }, { 54221, 10, -4 }, { 46562, 10, -4 }, { -601, 10, -4 }, { 28476, 10, -4 }, { 28479, 10, -4 }, { 69121, 10, -4 }, { 3092, 10, -3 }, { 30922, 10, -4 }, { 32144, 10, -4 }, { -48296, 10, -4 }, { -34198, 10, -4 }, { -58692, 10, -4 }, { -5115, 10, -3 }, { -71943, 10, -4 }, { -64401, 10, -4 }, { -74798, 10, -4 }, { -56035, 10, -4 }, { 5691, 10, -4 }, { 54108, 10, -4 }, { 51812, 10, -4 }, { 27549, 10, -4 }, { 27555, 10, -4 }, { 72771, 10, -4 }, { 72512, 10, -4 }, { 73721, 10, -4 }, { 31869, 10, -4 }, { 31874, 10, -4 }, { -11806, 10, -4 }, { 34046, 10, -4 }, { -32107, 10, -4 }, { -43289, 10, -4 }, { -80156, 10, -4 }, { -66628, 10, -4 }, { -85115, 10, -4 }, { -59555, 10, -4 } }, y { { 22315, 10, -4 }, { -49733, 10, -4 }, { -38465, 10, -4 }, { -26508, 10, -4 }, { -26539, 10, -4 }, { -1048, 10, -3 }, { -38908, 10, -4 }, { 1792, 10, -4 }, { 7491, 10, -4 }, { -2207, 10, -4 }, { 8558, 10, -4 }, { -14037, 10, -4 }, { 3155, 10, -4 }, { -26696, 10, -4 }, { -3024, 10, -4 }, { 22708, 10, -4 }, { -15616, 10, -4 }, { -27258, 10, -4 }, { 9786, 10, -4 }, { 29513, 10, -4 }, { 29636, 10, -4 }, { -1656, 10, -3 }, { 43247, 10, -4 }, { 43368, 10, -4 }, { 50174, 10, -4 }, { 3259, 10, -4 }, { -1022, 10, -4 }, { -6039, 10, -4 }, { 16912, 10, -4 }, { -1687, 10, -4 }, { 21266, 10, -4 }, { 11966, 10, -4 }, { -20365, 10, -4 }, { -17089, 10, -4 }, { 6041, 10, -4 }, { -36795, 10, -4 }, { 24264, 10, -4 }, { 24482, 10, -4 }, { -18234, 10, -4 }, { -24791, 10, -4 }, { -7404, 10, -4 }, { 48546, 10, -4 }, { 48763, 10, -4 }, { -8346, 10, -4 }, { 60867, 10, -4 }, { -11845, 10, -4 }, { 24413, 10, -4 }, { -8809, 10, -4 }, { 31895, 10, -4 }, { 15357, 10, -4 }, { -36145, 10, -4 } }, z { { 11, 10, -4 }, { 185, 10, -4 }, { 129, 10, -4 }, { -10734, 10, -4 }, { 8757, 10, -4 }, { -12, 10, -4 }, { 13, 10, -3 }, { -66, 10, -4 }, { 95, 10, -4 }, { -51, 10, -4 }, { -1, 10, -2 }, { 6, 10, -4 }, { -74, 10, -4 }, { 69, 10, -4 }, { -45, 10, -4 }, { -163, 10, -4 }, { 18, 10, -4 }, { 75, 10, -4 }, { -104, 10, -4 }, { -12277, 10, -4 }, { 11881, 10, -4 }, { 24, 10, -4 }, { -12349, 10, -4 }, { 11811, 10, -4 }, { -304, 10, -4 }, { 295, 10, -4 }, { 112, 10, -4 }, { 314, 10, -4 }, { 451, 10, -4 }, { 488, 10, -4 }, { 626, 10, -4 }, { 645, 10, -4 }, { 159, 10, -4 }, { 21, 10, -4 }, { -69, 10, -4 }, { 143, 10, -4 }, { -21757, 10, -4 }, { 21413, 10, -4 }, { 10207, 10, -4 }, { -6357, 10, -4 }, { -3846, 10, -4 }, { -21781, 10, -4 }, { 21189, 10, -4 }, { -117, 10, -4 }, { -357, 10, -4 }, { -173, 10, -4 }, { 442, 10, -4 }, { 544, 10, -4 }, { 75, 10, -3 }, { 79, 10, -3 }, { -1076, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C58A5F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 973524, 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 { 76363, 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 { "10050765 1 18266459995419326899", "10169797 241 18195268795106504702", "10411042 1 18122344567384627522", "10595046 47 18340769368682320541", "11062273 19 18337122228420376092", "11136131 41 18118672456256651522", "12107183 9 18125729994052144761", "13692114 37 18051122898567857290", "13785724 45 18055080860632738007", "14068700 675 18270963445181837000", "14068700 686 18120097432015780019", "14790565 3 17833835249775116093", "15183329 4 18336544920380435699", "15361156 5 18040727961019955909", "15439362 3 18266741479962444428", "15927050 60 17981043330512070164", "16991971 28 18272101457286552270", "16993427 108 17751340800105219722", "17844677 252 18411425012253945297", "18681886 176 18413102862460053170", "19319366 153 18055349394894169125", "19427546 62 18265333000501454720", "20028762 73 18272089392307394118", "21049683 271 18334582317953032644", "22311459 1 18410293580049189918", "23559900 14 18411131416562624849", "24771293 8 18129359636743555816", "3004659 81 18335699429865709353", "3178227 256 18411425016158204434", "4073 2 18260834825744892067", "4144715 1 18333737922997916305", "5104073 3 18341056298151433689", "6695519 79 17838076036311502547", "67856867 119 18412826906400363825", "9555976 147 17846509115104731833", "9962374 69 18411410722760335095" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62985, 10, -2 }, { 1866, 10, -2 }, { 636, 10, -2 }, { 83, 10, -2 }, { 3532, 10, -2 }, { 15, 10, -1 }, { 2, 10, -2 }, { -537, 10, -2 }, { 14, 10, -2 }, { -1013, 10, -2 }, { 5, 10, -2 }, { -32, 10, -2 }, { 59, 10, -2 }, { -26, 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 { 1398974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 5, 9, 18, 12, 8, 11, 3, 7, 15, 4, 13, 17, 10, 6, 14, 16, 2, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "11 -0.05", "12 -0.15", "13 -0.24", "14 0.13", "15 -0.15", "16 0.05", "17 -0.14", "18 -0.15", "19 0.71", "2 -0.52", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 0.3", "28 0.09", "29 -0.15", "3 -0.52", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.63", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.06", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.5", "6 0.03", "7 0.91", "8 -0.37", "9 -0.51" } }, { 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 8 donor", "1 9 acceptor", "3 4 5 33 anion", "5 6 10 11 12 13 rings", "6 10 12 14 15 17 18 rings", "6 16 20 21 23 24 25 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }