PC-Compounds ::= { { id { id cid 54705968 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 35, 10, 8, 10, 14, 5, 9, 10, 6, 22, 23, 11, 24, 25, 8, 9, 12, 13, 17, 18, 15, 26, 16, 27, 28, 29, 30, 16, 31, 32, 19, 33, 20, 34, 21, 36, 21, 37, 38 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3731, 10, -4 }, { -4641, 10, -4 }, { -19748, 10, -4 }, { 144, 10, -4 }, { 12521, 10, -4 }, { 238, 10, -2 }, { -16019, 10, -4 }, { -23862, 10, -4 }, { -3524, 10, -4 }, { -8249, 10, -4 }, { 28079, 10, -4 }, { -20488, 10, -4 }, { -35722, 10, -4 }, { -27985, 10, -4 }, { -32294, 10, -4 }, { -39875, 10, -4 }, { 21919, 10, -4 }, { 38194, 10, -4 }, { 25875, 10, -4 }, { 42151, 10, -4 }, { 35992, 10, -4 }, { 10082, 10, -4 }, { 16145, 10, -4 }, { 32455, 10, -4 }, { 20959, 10, -4 }, { -14773, 10, -4 }, { -42069, 10, -4 }, { -23663, 10, -4 }, { -37924, 10, -4 }, { -28675, 10, -4 }, { -35513, 10, -4 }, { -49066, 10, -4 }, { 14079, 10, -4 }, { 43048, 10, -4 }, { 12194, 10, -4 }, { 21087, 10, -4 }, { 50022, 10, -4 }, { 39073, 10, -4 } }, y { { 10808, 10, -4 }, { -31217, 10, -4 }, { -14008, 10, -4 }, { -10751, 10, -4 }, { -174, 10, -2 }, { -18245, 10, -4 }, { 7461, 10, -4 }, { -575, 10, -4 }, { 1925, 10, -4 }, { -19585, 10, -4 }, { -4822, 10, -4 }, { 20446, 10, -4 }, { 4724, 10, -4 }, { -22274, 10, -4 }, { 25522, 10, -4 }, { 17684, 10, -4 }, { 395, 10, -4 }, { 2364, 10, -4 }, { 12799, 10, -4 }, { 14767, 10, -4 }, { 19984, 10, -4 }, { -27501, 10, -4 }, { -12249, 10, -4 }, { -23184, 10, -4 }, { -24749, 10, -4 }, { 2689, 10, -3 }, { -1075, 10, -4 }, { -32226, 10, -4 }, { -23522, 10, -4 }, { -17551, 10, -4 }, { 35596, 10, -4 }, { 21586, 10, -4 }, { -5116, 10, -4 }, { -1584, 10, -4 }, { 6808, 10, -4 }, { 16856, 10, -4 }, { 20367, 10, -4 }, { 29643, 10, -4 } }, z { { 18938, 10, -4 }, { -1787, 10, -4 }, { -5461, 10, -4 }, { 8857, 10, -4 }, { 14306, 10, -4 }, { 4053, 10, -4 }, { 5777, 10, -4 }, { -2699, 10, -4 }, { 1127, 10, -3 }, { 15, 10, -3 }, { -1364, 10, -4 }, { 8877, 10, -4 }, { -8138, 10, -4 }, { -14273, 10, -4 }, { 3454, 10, -4 }, { -5107, 10, -4 }, { -1274, 10, -3 }, { 5006, 10, -4 }, { -17746, 10, -4 }, { 1, 10, -4 }, { -11376, 10, -4 }, { 17846, 10, -4 }, { 23277, 10, -4 }, { 8665, 10, -4 }, { -432, 10, -3 }, { 15523, 10, -4 }, { -14779, 10, -4 }, { -15648, 10, -4 }, { -9861, 10, -4 }, { -24122, 10, -4 }, { 5919, 10, -4 }, { -9375, 10, -4 }, { -17863, 10, -4 }, { 13891, 10, -4 }, { 21461, 10, -4 }, { -26609, 10, -4 }, { 4965, 10, -4 }, { -15272, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BF3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 588561, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25394, 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 { "11370993 70 18411416198442659140", "11640471 11 18260832609283005284", "12173636 292 18412821382961255487", "12506688 2 11167356384953809572", "12633257 1 13767932295203069029", "12788726 201 17755035420444825530", "13134695 92 17462005358489652186", "13583140 156 17387417826993212651", "14115302 16 18057595473805907403", "14142880 1 17896040008478717629", "14251764 38 18051128387573881120", "14787075 74 18042692874261811587", "14790565 3 18201164248328353145", "15848702 105 18336264630065475963", "16945 1 18268155438238954658", "17492 89 18410293605598194734", "17980427 23 18196341815971682450", "18186145 218 18268160776777698060", "18981168 100 17752237021923897122", "192875 21 18118395379257334188", "19765921 60 18334576845330715154", "20645476 183 18337106766036781211", "20715895 44 17975119951724931517", "21475661 188 16443903843550815109", "21524375 3 18260271815091923785", "22749437 52 18260550056280325828", "23419403 2 16984625236359163178", "23557571 272 18059291075570999254", "23559900 14 17988918921811963514", "3060560 45 17978232660225806198", "4340502 62 17240773852705362857", "474 4 17967253087481987616", "5048184 11 18334867116601297572", "57724786 102 16660653968543773180", "6328613 192 18114190774496076412", "7164475 11 18338519758695483294", "7832392 63 18335140843546267550", "9981440 41 18191020317221565938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 731, 10, -2 }, { 3, 10, 0 }, { 148, 10, -2 }, { 161, 10, -2 }, { 8, 10, -1 }, { 5, 10, -2 }, { -456, 10, -2 }, { 197, 10, -2 }, { -112, 10, -2 }, { 22, 10, -2 }, { 3, 10, -1 }, { -11, 10, -2 }, { -156, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 905418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2246, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 9, 7, 2, 3, 8, 10, 5, 6, 4 } } } } }, 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 -0.53", "10 0.62", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "26 0.15", "27 0.15", "3 -0.48", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.15", "38 0.15", "4 -0.12", "5 0.14", "6 0.14", "7 0.03", "8 0.12", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "5", "1 1 donor", "1 2 acceptor", "6 11 17 18 19 20 21 rings", "6 3 4 7 8 9 10 rings", "6 7 8 12 13 15 16 rings" } } }, count { heavy-atom 21, 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 3 } } }