PC-Compounds ::= { { id { id cid 49790185 }, 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 }, element { cl, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 19, 20, 6, 32, 7, 8, 24, 7, 11, 7, 9, 23, 10, 11, 12, 13, 14, 15, 25, 19, 26, 20, 27, 17, 28, 18, 29, 17, 18, 22, 30, 31, 21, 21, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 9, below 23, parity any, 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 }, conformers { { x { { 37051, 10, -4 }, { 53485, 10, -4 }, { 23446, 10, -4 }, { -6402, 10, -4 }, { 1485, 10, -4 }, { 16947, 10, -4 }, { 423, 10, -3 }, { -16574, 10, -4 }, { 27036, 10, -4 }, { -29477, 10, -4 }, { -11467, 10, -4 }, { 27405, 10, -4 }, { 35845, 10, -4 }, { -40867, 10, -4 }, { -30565, 10, -4 }, { -54429, 10, -4 }, { -53343, 10, -4 }, { -4304, 10, -3 }, { 36583, 10, -4 }, { 45024, 10, -4 }, { 45392, 10, -4 }, { -67766, 10, -4 }, { 14882, 10, -4 }, { -6636, 10, -4 }, { -16367, 10, -4 }, { 20516, 10, -4 }, { 35658, 10, -4 }, { -40297, 10, -4 }, { -21866, 10, -4 }, { -62143, 10, -4 }, { -43755, 10, -4 }, { 17166, 10, -4 }, { 52599, 10, -4 }, { -69734, 10, -4 }, { -68246, 10, -4 }, { -75756, 10, -4 } }, y { { -36319, 10, -4 }, { 4406, 10, -4 }, { 24122, 10, -4 }, { 4967, 10, -4 }, { 22435, 10, -4 }, { 11554, 10, -4 }, { 13277, 10, -4 }, { 9087, 10, -4 }, { 2407, 10, -4 }, { 2658, 10, -4 }, { 19879, 10, -4 }, { -112, 10, -2 }, { 7678, 10, -4 }, { 10076, 10, -4 }, { -10984, 10, -4 }, { -9789, 10, -4 }, { 3854, 10, -4 }, { -17207, 10, -4 }, { -19535, 10, -4 }, { -658, 10, -4 }, { -14263, 10, -4 }, { -16445, 10, -4 }, { 7186, 10, -4 }, { -2744, 10, -4 }, { 25977, 10, -4 }, { -15301, 10, -4 }, { 1823, 10, -3 }, { 20731, 10, -4 }, { -17063, 10, -4 }, { 9737, 10, -4 }, { -27851, 10, -4 }, { 29444, 10, -4 }, { -20634, 10, -4 }, { -20194, 10, -4 }, { -2484, 10, -3 }, { -9488, 10, -4 } }, z { { 603, 10, -3 }, { -19295, 10, -4 }, { 15605, 10, -4 }, { 7541, 10, -4 }, { -3676, 10, -4 }, { 12609, 10, -4 }, { 5347, 10, -4 }, { -603, 10, -4 }, { 5606, 10, -4 }, { -1064, 10, -4 }, { -7425, 10, -4 }, { 8656, 10, -4 }, { -3838, 10, -4 }, { -4199, 10, -4 }, { 1635, 10, -4 }, { -1935, 10, -4 }, { -4635, 10, -4 }, { 1199, 10, -4 }, { 2263, 10, -4 }, { -1023, 10, -3 }, { -7179, 10, -4 }, { -2412, 10, -4 }, { 22472, 10, -4 }, { 14086, 10, -4 }, { -14885, 10, -4 }, { 16006, 10, -4 }, { -6422, 10, -4 }, { -6289, 10, -4 }, { 3995, 10, -4 }, { -7096, 10, -4 }, { 3277, 10, -4 }, { 20788, 10, -4 }, { -12239, 10, -4 }, { -12505, 10, -4 }, { 4607, 10, -4 }, { 368, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BCE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 448062, 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 { "10670039 82 11891611244523034126", "10692045 39 9006792947141944588", "10763959 59 8790607043860275554", "11128504 68 16877944936064377629", "11796584 16 18131356293233718381", "12107183 9 18056484950599539785", "12553582 1 17846206735899419956", "12596602 18 13830120698602914495", "12670546 177 17530968003024923220", "13402501 40 18411419505467730823", "13533116 47 18059572559580607193", "13685833 64 18343584070708628875", "13955234 65 18058158608543533096", "14251751 18 18262788554706941522", "14251764 30 17561095665709350886", "14366163 111 16443063889359637436", "14576447 43 18336550417912077206", "14617045 38 18409735088219275715", "14866123 147 17837771132568091081", "15110567 62 18410573980968052915", "15183329 4 18410009906486826813", "15348495 7 11887666304022970471", "15352361 1 18338793412262363307", "15537594 2 18343301487208863199", "15664445 248 17968095373777428076", "17349148 13 16630527366932564845", "17492 89 18122060906248795550", "17844677 252 18343022211809360865", "18222031 100 17489863821651137092", "193927 3 17775292650722960045", "20157964 124 7925641003127888777", "20281475 54 18339080380581172096", "20374829 77 18335977588816262129", "20403669 9 18342739594059937623", "20626108 58 17680132003284472314", "20645477 70 18131068268231635240", "20871999 31 18040155115156046161", "21033650 10 16661202512623164205", "21150785 3 15140958509294309331", "21267235 1 18334861671489679035", "21315763 76 7997977851665943631", "21521239 73 18337969896446371294", "21641784 216 15647325300394452925", "2215653 11 18412254039715213293", "22849339 104 16660654002967042739", "22950370 63 18409169879139131649", "23016692 55 18343592840747010925", "23227448 37 8141787396893982393", "235170 7 17240475892832170190", "23522609 53 18195840442695981881", "23559900 14 18341322383986249633", "239999 70 18131353042397259620", "2838139 119 11530761548076023519", "2871803 45 18333733507312190674", "2916195 48 8646769989323897221", "3004659 81 18114460063901397370", "3421961 26 18342730827941723632", "345986 75 17632294540891685707", "34797466 226 16515691056781245023", "351380 3 18131351907898289167", "38570 142 13756925213694938690", "4259306 186 18410005516355121159", "439807 62 18261111842276790107", "46194498 28 17386006225561075661", "465052 167 17988927781490400623", "474 4 8718828703831343993", "5104073 3 17917706873194630537", "6433294 58 18411697664856393466", "7970288 3 17774448157638296382", "8863177 126 18270963578362856307", "960060 61 18259705601010856206", "9709674 26 18191863633955416931", "9841814 1 17560791126868958864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43151, 10, -2 }, { 1414, 10, -2 }, { 285, 10, -2 }, { 112, 10, -2 }, { 1212, 10, -2 }, { 148, 10, -2 }, { -5, 10, -2 }, { 852, 10, -2 }, { -388, 10, -2 }, { -207, 10, -2 }, { 51, 10, -2 }, { -145, 10, -2 }, { -35, 10, -2 }, { 1, 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 { 935561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 90, 82, 59, 99, 78, 37, 94, 28, 34, 79, 69, 65, 87, 103, 95, 54, 41, 84, 32, 52, 33, 91, 80, 7, 29, 96, 98, 44, 61, 104, 81, 27, 88, 101, 50, 71, 24, 26, 93, 68, 47, 111, 31, 39, 100, 21, 106, 75, 112, 23, 20, 6, 17, 70, 107, 108, 30, 89, 67, 42, 25, 45, 109, 57, 77, 92, 5, 14, 19, 64, 10, 22, 18, 110, 85, 38, 12, 74, 72, 16, 58, 86, 83, 9, 62, 97, 15, 3, 102, 105, 48, 40, 35, 36, 56, 66, 4, 60, 73, 13, 11, 55, 63, 76, 43, 2, 49, 46, 8, 51 } } } } }, 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 -0.18", "10 0.05", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.19", "20 0.19", "21 -0.15", "22 0.14", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "4 0.03", "5 -0.57", "6 0.6", "7 0.01", "8 -0.2", "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 { 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 { "7", "1 3 acceptor", "1 3 donor", "1 4 donor", "3 4 5 7 cation", "5 4 5 7 8 11 rings", "6 10 14 15 16 17 18 rings", "6 9 12 13 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }