PC-Compounds ::= { { id { id cid 56082230 }, 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 }, element { s, f, f, f, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 21, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 22, 26, 26, 26, 26, 13, 20, 19, 20, 10, 19, 35, 22, 25, 14, 15, 16, 17, 20, 13, 21, 27, 28, 29, 30, 16, 31, 17, 32, 33, 34, 19, 22, 23, 36, 37, 38, 24, 39, 25, 40, 41 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -38134, 10, -4 }, { -57575, 10, -4 }, { -64212, 10, -4 }, { -56325, 10, -4 }, { 58044, 10, -4 }, { -14732, 10, -4 }, { 54243, 10, -4 }, { -3886, 10, -4 }, { -50788, 10, -4 }, { 9462, 10, -4 }, { 3616, 10, -3 }, { 79092, 10, -4 }, { 72009, 10, -4 }, { 13151, 10, -4 }, { 19122, 10, -4 }, { 26499, 10, -4 }, { 3247, 10, -3 }, { -27901, 10, -4 }, { -14871, 10, -4 }, { 50074, 10, -4 }, { 93984, 10, -4 }, { -38883, 10, -4 }, { -29221, 10, -4 }, { -41313, 10, -4 }, { -51694, 10, -4 }, { -54774, 10, -4 }, { 7462, 10, -3 }, { 77433, 10, -4 }, { 73326, 10, -4 }, { 7605, 10, -3 }, { 6274, 10, -4 }, { 16384, 10, -4 }, { 29172, 10, -4 }, { 39647, 10, -4 }, { -5756, 10, -4 }, { 98819, 10, -4 }, { 95853, 10, -4 }, { 98711, 10, -4 }, { -20954, 10, -4 }, { -42576, 10, -4 }, { -6133, 10, -3 } }, y { { 14748, 10, -4 }, { 13588, 10, -4 }, { 14395, 10, -4 }, { 3225, 10, -3 }, { 951, 10, -4 }, { 2503, 10, -4 }, { 13993, 10, -4 }, { -8529, 10, -4 }, { -8365, 10, -4 }, { -4791, 10, -4 }, { 266, 10, -3 }, { -3067, 10, -4 }, { 4045, 10, -4 }, { 3671, 10, -4 }, { -9527, 10, -4 }, { 7396, 10, -4 }, { -5801, 10, -4 }, { -10706, 10, -4 }, { -4816, 10, -4 }, { 6548, 10, -4 }, { -121, 10, -4 }, { -3129, 10, -4 }, { -24547, 10, -4 }, { -30307, 10, -4 }, { -21854, 10, -4 }, { 18815, 10, -4 }, { -44, 10, -4 }, { -13877, 10, -4 }, { 1489, 10, -3 }, { 699, 10, -4 }, { 775, 10, -3 }, { -1613, 10, -3 }, { 13997, 10, -4 }, { -9731, 10, -4 }, { -14706, 10, -4 }, { -5359, 10, -4 }, { 10599, 10, -4 }, { -3416, 10, -4 }, { -30981, 10, -4 }, { -41072, 10, -4 }, { -25846, 10, -4 } }, z { { 375, 10, -4 }, { 18022, 10, -4 }, { -2803, 10, -4 }, { 684, 10, -3 }, { 3424, 10, -4 }, { -17502, 10, -4 }, { -15161, 10, -4 }, { 205, 10, -4 }, { 383, 10, -3 }, { -1369, 10, -4 }, { -4528, 10, -4 }, { 14281, 10, -4 }, { 2853, 10, -4 }, { -11828, 10, -4 }, { 751, 10, -3 }, { -13407, 10, -4 }, { 5929, 10, -4 }, { -36, 10, -2 }, { -7663, 10, -4 }, { -6187, 10, -4 }, { 14404, 10, -4 }, { 139, 10, -4 }, { -355, 10, -3 }, { 187, 10, -4 }, { 3757, 10, -4 }, { 5843, 10, -4 }, { 23826, 10, -4 }, { 13473, 10, -4 }, { 375, 10, -3 }, { -6771, 10, -4 }, { -19099, 10, -4 }, { 15701, 10, -4 }, { -21618, 10, -4 }, { 13076, 10, -4 }, { 8078, 10, -4 }, { 22709, 10, -4 }, { 15602, 10, -4 }, { 5097, 10, -4 }, { -6445, 10, -4 }, { 288, 10, -4 }, { 6748, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357BF3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 672453, 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 { 35522, 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 { "10299344 5 18040152942477516406", "11315181 36 18260546770651332903", "12091667 2 17917425453730727662", "12107183 9 18047187458373039067", "12166972 35 17603581972323650092", "12236239 1 18186804716025036390", "12616971 3 17313392252674477734", "13862211 1 17458617948365013270", "14251764 18 17967812791341908046", "14729087 3 17775564226227412560", "14849402 71 18042974362271611004", "15021287 119 17240768393068862661", "15183329 4 16588296207968475810", "15461852 350 17489296521196389343", "1577012 14 18186808010945545100", "17093844 174 18060415832831976899", "17844677 252 18270688695627753321", "21033648 29 17275381010558096523", "21065198 48 18333449850545113879", "21130935 74 18335415795138101674", "21150785 3 10735873985273724832", "21267235 1 17385436636332148822", "21756936 100 18272927211645558623", "23081809 10 17967819400848242486", "23522609 53 17750541579289270132", "23559900 14 18056784069032955127", "23569943 247 16878767332766911938", "3178227 256 16660364767200341384", "3663271 9 18334575793728391368", "5104073 3 18041561459516499992", "54039377 194 10375576132570558997", "58083652 198 17095235964843952692", "58260988 114 16371583621517413851", "6327066 14 18264488391784781525", "636775 72 17917711266836112609", "999808 66 14923945630859841216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48953, 10, -2 }, { 2261, 10, -2 }, { 236, 10, -2 }, { 129, 10, -2 }, { 3679, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { -473, 10, -2 }, { -1036, 10, -2 }, { -671, 10, -2 }, { -35, 10, -2 }, { 104, 10, -2 }, { -37, 10, -2 }, { -208, 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 { 1022857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 6, 16, 2, 4, 13, 24, 11, 3, 15, 17, 12, 10, 18, 20, 7, 19, 23, 22, 8, 21, 14, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.33", "10 0.12", "11 0.09", "13 0.28", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.54", "2 -0.34", "20 0.63", "22 0.41", "23 -0.15", "24 -0.15", "25 0.16", "26 1.25", "3 -0.34", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.62" } }, { 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 { 9, 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 { "7", "1 21 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 10 11 14 15 16 17 rings", "6 9 18 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 } } }