PC-Compounds ::= { { id { id cid 58291251 }, 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 { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 5, 6, 8, 10, 5, 7, 5, 11, 12, 7, 15, 16, 13, 14, 10, 17, 18, 26, 27, 13, 28, 14, 29, 30, 31, 22, 34, 23, 35, 20, 32, 21, 33, 20, 21, 24, 36, 37, 23, 38, 39, 25, 40, 41, 42 }, order { single, single, single, single, double, single, single, double, single, single, double, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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, 42 }, conformers { { x { { 41869, 10, -4 }, { -21347, 10, -4 }, { 42591, 10, -4 }, { 20094, 10, -4 }, { 34509, 10, -4 }, { 57389, 10, -4 }, { 55751, 10, -4 }, { -7759, 10, -4 }, { -43251, 10, -4 }, { -28536, 10, -4 }, { 138, 10, -2 }, { 12459, 10, -4 }, { -127, 10, -4 }, { -1467, 10, -4 }, { 70099, 10, -4 }, { 67257, 10, -4 }, { -50407, 10, -4 }, { -49773, 10, -4 }, { -70611, 10, -4 }, { -64087, 10, -4 }, { -63453, 10, -4 }, { 8132, 10, -3 }, { 7994, 10, -3 }, { -84876, 10, -4 }, { -91386, 10, -4 }, { -26439, 10, -4 }, { -25898, 10, -4 }, { 19531, 10, -4 }, { 1673, 10, -3 }, { -4976, 10, -4 }, { -675, 10, -3 }, { -45458, 10, -4 }, { -44295, 10, -4 }, { 71253, 10, -4 }, { 66294, 10, -4 }, { -69506, 10, -4 }, { -68253, 10, -4 }, { 91251, 10, -4 }, { 88782, 10, -4 }, { -90702, 10, -4 }, { -102089, 10, -4 }, { -86353, 10, -4 } }, y { { -14476, 10, -4 }, { 3505, 10, -4 }, { 10294, 10, -4 }, { 1189, 10, -4 }, { 382, 10, -4 }, { -7311, 10, -4 }, { 6035, 10, -4 }, { 2746, 10, -4 }, { -5862, 10, -4 }, { -8792, 10, -4 }, { 1361, 10, -3 }, { -10456, 10, -4 }, { 14389, 10, -4 }, { -9678, 10, -4 }, { -13086, 10, -4 }, { 13858, 10, -4 }, { -6889, 10, -4 }, { -2117, 10, -4 }, { -428, 10, -4 }, { -4172, 10, -4 }, { 601, 10, -4 }, { -5125, 10, -4 }, { 8175, 10, -4 }, { 2417, 10, -4 }, { 11192, 10, -4 }, { -15172, 10, -4 }, { -14173, 10, -4 }, { 22823, 10, -4 }, { -20397, 10, -4 }, { 24091, 10, -4 }, { -19123, 10, -4 }, { -977, 10, -3 }, { -1309, 10, -4 }, { -23462, 10, -4 }, { 24258, 10, -4 }, { -5003, 10, -4 }, { 336, 10, -3 }, { -94, 10, -2 }, { 14213, 10, -4 }, { -2927, 10, -4 }, { 12578, 10, -4 }, { 17162, 10, -4 } }, z { { 4488, 10, -4 }, { 123, 10, -4 }, { -2666, 10, -4 }, { 234, 10, -4 }, { 289, 10, -4 }, { 2233, 10, -4 }, { -1596, 10, -4 }, { 139, 10, -4 }, { -941, 10, -4 }, { -741, 10, -4 }, { 104, 10, -3 }, { -617, 10, -4 }, { 992, 10, -4 }, { -665, 10, -4 }, { 3743, 10, -4 }, { -3991, 10, -4 }, { -1287, 10, -3 }, { 10807, 10, -4 }, { -1303, 10, -4 }, { -13051, 10, -4 }, { 10626, 10, -4 }, { 1312, 10, -4 }, { -2506, 10, -4 }, { -1495, 10, -4 }, { 6413, 10, -4 }, { 7949, 10, -4 }, { -9938, 10, -4 }, { 1747, 10, -4 }, { -1529, 10, -4 }, { 1635, 10, -4 }, { -1364, 10, -4 }, { -22106, 10, -4 }, { 2016, 10, -3 }, { 6721, 10, -4 }, { -6979, 10, -4 }, { -22441, 10, -4 }, { 1998, 10, -3 }, { 2424, 10, -4 }, { -4354, 10, -4 }, { -8969, 10, -4 }, { 5272, 10, -4 }, { 13933, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0379743300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 775084, 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 { 35594, 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 18121780517349346574", "10299344 5 18272932725893098910", "10319688 140 17969776385639271850", "11315181 36 16917069984541312291", "11638347 137 15647047149901711920", "12089408 11 18059855069401836183", "12236239 1 17989487445793840078", "13533116 47 18412823561164289426", "14123256 10 18334012791596955108", "14251764 18 18202002131247124736", "14251764 46 18410856559639796075", "14933364 13 17385722508363451053", "15183329 4 18413386544517086787", "15328684 2 17845375440273544794", "15419008 47 16877936152840947437", "15461852 350 16343979231103095621", "15510794 2 17675928703259231851", "15849732 13 17240202144707281678", "16087824 20 18341613660711683057", "16120349 18 18335982055556337396", "18006028 8 18202562882325321440", "18335252 98 15574711374467638490", "18681886 176 17131542934178470683", "195137 175 18131357410141895905", "19841028 212 17603862248709404906", "20238998 120 17967249806127786564", "21267235 1 18409452450128951350", "21792934 111 18342448245544277048", "21792961 116 17822283553270195381", "22224240 67 16630524042501244934", "232437 2 18411982473407707503", "23559900 14 18264202680899275960", "249057 3 15719397256465530855", "2835820 82 18192429676486784186", "28498 318 18408884014320625286", "335352 9 18413386562197940695", "33684 2 18410855460128168299", "34797466 226 15574720187899155662", "395649 100 10591747785261236581", "4017518 198 16272214106504127022", "4073 2 17895480326916768187", "4325135 7 18272651246579112700", "4339292 15 16630233828273883655", "4340502 62 16443342083640743354", "44389302 135 17846211109037152774", "5219985 9 18272930526954843760", "5283156 175 18411138022433179356", "5758199 1 18272933825441942371", "5969126 39 18335698317348542533", "6009941 240 17676492778061639651", "6081469 158 17313100823045295054", "6691757 9 16845297164258097743", "67123 10 18410575101848229347", "8209 1 18410856563934756871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50749, 10, -2 }, { 2941, 10, -2 }, { 134, 10, -2 }, { 89, 10, -2 }, { 1542, 10, -2 }, { 1, 10, -1 }, { 6, 10, -2 }, { 276, 10, -2 }, { -63, 10, -2 }, { -146, 10, -2 }, { -3, 10, -2 }, { 13, 10, -1 }, { -8, 10, -2 }, { -115, 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 { 1109146, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 276, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 14, 28, 13, 20, 12, 3, 22, 18, 6, 19, 10, 2, 29, 27, 4, 5, 15, 9, 11, 8, 21, 26, 25, 17, 16, 24, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.42", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.18", "25 -0.3", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "5 0.33", "6 0.04", "7 0.23", "8 0.08", "9 -0.14" } }, { 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 { 5, 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 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "5 1 3 5 6 7 rings", "6 4 8 11 12 13 14 rings", "6 6 7 15 16 22 23 rings", "6 9 17 18 19 20 21 rings" } } }, count { heavy-atom 25, 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 1 } } }