PC-Compounds ::= { { id { id cid 25339024 }, 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 }, element { s, o, o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 2, 3, 7, 18, 20, 22, 31, 12, 13, 20, 22, 23, 16, 22, 47, 26, 27, 53, 28, 31, 57, 14, 36, 37, 15, 38, 39, 15, 40, 41, 42, 43, 17, 20, 44, 19, 45, 46, 24, 25, 21, 27, 26, 32, 31, 48, 49, 29, 50, 30, 51, 33, 52, 29, 30, 54, 55, 34, 56, 35, 58, 35, 59, 60 }, order { double, double, single, single, double, double, double, 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, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 9, top 20, bottom 17, below 44, parity counterclockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 70567, 10, -4 }, { 81019, 10, -4 }, { 70097, 10, -4 }, { -25315, 10, -4 }, { -18388, 10, -4 }, { 3168, 10, -4 }, { 70782, 10, -4 }, { -18261, 10, -4 }, { -35863, 10, -4 }, { -52658, 10, -4 }, { 17812, 10, -4 }, { 59996, 10, -4 }, { 72984, 10, -4 }, { 54959, 10, -4 }, { 67093, 10, -4 }, { -39226, 10, -4 }, { -41064, 10, -4 }, { 55089, 10, -4 }, { -48416, 10, -4 }, { -26915, 10, -4 }, { -62425, 10, -4 }, { -23443, 10, -4 }, { -5402, 10, -4 }, { 54155, 10, -4 }, { 43659, 10, -4 }, { -6482, 10, -3 }, { -42686, 10, -4 }, { 3036, 10, -3 }, { 4179, 10, -3 }, { 31295, 10, -4 }, { 5494, 10, -4 }, { -73329, 10, -4 }, { -77626, 10, -4 }, { -86196, 10, -4 }, { -88288, 10, -4 }, { 51898, 10, -4 }, { 64667, 10, -4 }, { 83661, 10, -4 }, { 67779, 10, -4 }, { 4687, 10, -3 }, { 51177, 10, -4 }, { 74165, 10, -4 }, { 64541, 10, -4 }, { -47959, 10, -4 }, { -46812, 10, -4 }, { -3139, 10, -3 }, { -42008, 10, -4 }, { -5792, 10, -4 }, { -3086, 10, -4 }, { 62915, 10, -4 }, { 44139, 10, -4 }, { -32417, 10, -4 }, { -51299, 10, -4 }, { 412, 10, -2 }, { 22914, 10, -4 }, { -71869, 10, -4 }, { 18003, 10, -4 }, { -79265, 10, -4 }, { -94645, 10, -4 }, { -98366, 10, -4 } }, y { { -123, 10, -3 }, { 6337, 10, -4 }, { -1512, 10, -4 }, { 88, 10, -3 }, { 42006, 10, -4 }, { 12007, 10, -4 }, { -17206, 10, -4 }, { 21655, 10, -4 }, { 26623, 10, -4 }, { -29353, 10, -4 }, { 17425, 10, -4 }, { -26468, 10, -4 }, { -193, 10, -2 }, { -33222, 10, -4 }, { -33061, 10, -4 }, { 13727, 10, -4 }, { 3221, 10, -4 }, { 4244, 10, -4 }, { -8913, 10, -4 }, { 11006, 10, -4 }, { -10006, 10, -4 }, { 31313, 10, -4 }, { 22595, 10, -4 }, { 10182, 10, -4 }, { 2683, 10, -4 }, { -22925, 10, -4 }, { -20967, 10, -4 }, { 12995, 10, -4 }, { 14558, 10, -4 }, { 7059, 10, -4 }, { 1666, 10, -3 }, { -1215, 10, -4 }, { -27512, 10, -4 }, { -5666, 10, -4 }, { -18618, 10, -4 }, { -21844, 10, -4 }, { -33873, 10, -4 }, { -19021, 10, -4 }, { -11854, 10, -4 }, { -27296, 10, -4 }, { -43312, 10, -4 }, { -40888, 10, -4 }, { -34564, 10, -4 }, { 15037, 10, -4 }, { 7375, 10, -4 }, { 148, 10, -4 }, { 31952, 10, -4 }, { 1708, 10, -3 }, { 33127, 10, -4 }, { 1156, 10, -3 }, { -1762, 10, -4 }, { -24341, 10, -4 }, { -38885, 10, -4 }, { 19176, 10, -4 }, { 5537, 10, -4 }, { 8911, 10, -4 }, { 21633, 10, -4 }, { -37592, 10, -4 }, { 1069, 10, -4 }, { -21866, 10, -4 } }, z { { 9424, 10, -4 }, { 2675, 10, -4 }, { 23976, 10, -4 }, { -14466, 10, -4 }, { 5041, 10, -4 }, { 6725, 10, -4 }, { 3666, 10, -4 }, { -6511, 10, -4 }, { 622, 10, -3 }, { -1179, 10, -4 }, { -10826, 10, -4 }, { 8204, 10, -4 }, { -10909, 10, -4 }, { -4481, 10, -4 }, { -13571, 10, -4 }, { 739, 10, -4 }, { 11493, 10, -4 }, { 3486, 10, -4 }, { 6365, 10, -4 }, { -7776, 10, -4 }, { 4113, 10, -4 }, { 1886, 10, -4 }, { -13129, 10, -4 }, { -9103, 10, -4 }, { 11327, 10, -4 }, { -617, 10, -4 }, { 3021, 10, -4 }, { -6006, 10, -4 }, { -13847, 10, -4 }, { 6582, 10, -4 }, { -4384, 10, -4 }, { 565, 10, -3 }, { -39, 10, -2 }, { 2406, 10, -4 }, { -2294, 10, -4 }, { 13795, 10, -4 }, { 14806, 10, -4 }, { -13253, 10, -4 }, { -16954, 10, -4 }, { -8924, 10, -4 }, { -2621, 10, -4 }, { -10573, 10, -4 }, { -24097, 10, -4 }, { -5728, 10, -4 }, { 19877, 10, -4 }, { 15686, 10, -4 }, { 12295, 10, -4 }, { -22581, 10, -4 }, { -15032, 10, -4 }, { -15376, 10, -4 }, { 21228, 10, -4 }, { 3245, 10, -4 }, { -4249, 10, -4 }, { -2367, 10, -3 }, { 13235, 10, -4 }, { 9299, 10, -4 }, { -20093, 10, -4 }, { -756, 10, -3 }, { 3571, 10, -4 }, { -4754, 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 "0182A49000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 647035, 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 { 71159, 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 { "10 15 16415481583620170488", "10100884 174 18334574646835604066", "10677351 14 18040720260365543452", "10838868 229 18126571123866992286", "10930396 42 15554449609526796651", "10981352 41 18411419510084295822", "11103572 95 18270964544793437619", "117089 54 18339370673342480478", "11991303 11 13984674675779344384", "12013929 94 18412267247151325600", "12522641 24 18200030776484007376", "13248334 5 17977104888115195013", "1361 4 18411421675079959678", "13782708 43 18339643344026013552", "13811026 1 18411133607022358551", "14068700 675 18337392738240331585", "14211702 104 18408890611975999822", "14556957 393 14707212059135118230", "14664723 55 11025788782794733695", "15183329 4 17531251647667084666", "15188451 53 18408602582367960181", "15198563 99 16009010801840577231", "15347591 1 18409730659876729764", "15352257 5 18411421691864332898", "15510800 12 18411134719049707767", "16126227 98 9367347033726172741", "18393751 57 11671795866596770437", "18603816 31 17917423298759906623", "19301679 30 18341335513257720324", "19302320 297 12895065241539653394", "19841028 212 18041276668313132665", "20105231 36 18059864940107108206", "20721686 56 18408328796100322803", "21130935 74 18270683057163797416", "21197605 99 18411418398284053262", "21814621 53 17773588331208213336", "21895431 317 18059572538560432791", "23559900 14 18052539074536096105", "23569943 247 17758676647270456346", "255183 313 16988840609732924685", "255183 451 18333735727985032164", "3383291 50 18333730234394754507", "3711267 37 11025786588394084855", "406291 66 18259981569892578898", "4144715 1 18127689332410638688", "4197921 191 18334018306931153238", "474113 269 18413384355091191959", "563151 74 14117528644346638893", "5718773 13 18409730685914369801", "5874358 3 16661464244378754864", "6057620 51 18334867138936295532", "6081469 158 18410009962458421917", "6712543 237 17275388716077994983", "9831232 110 18336828581342526006", "9896288 288 18129668474598817121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66988, 10, -2 }, { 2935, 10, -2 }, { 415, 10, -2 }, { 129, 10, -2 }, { 57, 10, -1 }, { 38, 10, -2 }, { 11, 10, -2 }, { 2634, 10, -2 }, { 304, 10, -2 }, { 46, 10, -2 }, { -75, 10, -2 }, { -205, 10, -2 }, { -6, 10, -2 }, { 17, 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 { 1450234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3685, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 158, 95, 178, 19, 44, 68, 181, 17, 4, 72, 153, 101, 175, 74, 180, 190, 104, 58, 183, 100, 173, 30, 59, 179, 125, 128, 78, 64, 12, 201, 36, 40, 161, 98, 79, 69, 139, 122, 112, 177, 144, 116, 102, 145, 156, 55, 197, 62, 127, 42, 194, 46, 137, 172, 87, 132, 16, 66, 89, 88, 82, 13, 154, 166, 160, 163, 189, 75, 53, 85, 135, 121, 35, 150, 199, 115, 142, 131, 54, 148, 149, 7, 110, 84, 109, 47, 107, 119, 147, 60, 22, 159, 51, 65, 188, 15, 31, 195, 168, 157, 126, 3, 8, 182, 28, 86, 184, 20, 162, 176, 6, 50, 77, 191, 96, 143, 192, 167, 106, 152, 117, 200, 43, 193, 171, 120, 164, 26, 186, 52, 92, 133, 134, 105, 2, 123, 187, 27, 113, 169, 41, 196, 124, 18, 90, 118, 136, 5, 111, 10, 198, 146, 141, 56, 45, 80, 70, 11, 48, 39, 93, 91, 130, 38, 129, 57, 155, 14, 21, 138, 165, 170, 49, 103, 83, 67, 97, 108, 94, 99, 73, 140, 24, 174, 71, 151, 32, 114, 63, 185, 33, 29, 23, 37, 9, 76, 81, 25, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 0.03", "11 -0.55", "12 0.36", "13 0.36", "16 0.36", "17 0.18", "18 -0.01", "19 -0.18", "2 -0.65", "20 0.57", "22 0.69", "23 0.36", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.3", "28 0.12", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.57", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "47 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.85", "8 -0.42", "9 -0.73" } }, { 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 { 96, 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 { "14", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 10 19 21 26 27 rings", "5 7 12 13 14 15 rings", "5 8 9 16 20 22 rings", "6 18 24 25 28 29 30 rings", "6 21 26 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }