PC-Compounds ::= { { id { id cid 646525 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 3, 4, 7, 10, 21, 24, 16, 20, 20, 8, 11, 16, 11, 33, 34, 12, 13, 15, 17, 25, 18, 26, 17, 18, 19, 16, 27, 28, 29, 30, 31, 32, 21, 22, 23, 35, 24, 36, 37 }, order { double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -26926, 10, -4 }, { 57814, 10, -4 }, { -29345, 10, -4 }, { -31942, 10, -4 }, { 20027, 10, -4 }, { 34554, 10, -4 }, { -9692, 10, -4 }, { -2618, 10, -4 }, { -8689, 10, -4 }, { -31255, 10, -4 }, { -2936, 10, -4 }, { -33873, 10, -4 }, { -32096, 10, -4 }, { -38176, 10, -4 }, { 10225, 10, -4 }, { 9816, 10, -4 }, { -37333, 10, -4 }, { -35557, 10, -4 }, { -4189, 10, -3 }, { 32309, 10, -4 }, { 42177, 10, -4 }, { 40365, 10, -4 }, { 52381, 10, -4 }, { 62661, 10, -4 }, { -33215, 10, -4 }, { -30048, 10, -4 }, { 18685, 10, -4 }, { -39354, 10, -4 }, { -36188, 10, -4 }, { -37218, 10, -4 }, { -38523, 10, -4 }, { -52753, 10, -4 }, { -18715, 10, -4 }, { -3157, 10, -4 }, { 31116, 10, -4 }, { 53433, 10, -4 }, { 72786, 10, -4 } }, y { { -15727, 10, -4 }, { 3333, 10, -4 }, { -21829, 10, -4 }, { -21446, 10, -4 }, { -1111, 10, -4 }, { -15534, 10, -4 }, { -16096, 10, -4 }, { -4965, 10, -4 }, { -39857, 10, -4 }, { 1184, 10, -4 }, { -27652, 10, -4 }, { 7957, 10, -4 }, { 792, 10, -3 }, { 28204, 10, -4 }, { -23829, 10, -4 }, { -9758, 10, -4 }, { 21468, 10, -4 }, { 2143, 10, -3 }, { 42644, 10, -4 }, { -4769, 10, -4 }, { 5934, 10, -4 }, { 17995, 10, -4 }, { 25643, 10, -4 }, { 18859, 10, -4 }, { 2932, 10, -4 }, { 2849, 10, -4 }, { -30496, 10, -4 }, { 26635, 10, -4 }, { 26568, 10, -4 }, { 47752, 10, -4 }, { 47778, 10, -4 }, { 43713, 10, -4 }, { -4125, 10, -3 }, { -48362, 10, -4 }, { 21497, 10, -4 }, { 35614, 10, -4 }, { 22278, 10, -4 } }, z { { 18, 10, -3 }, { 6325, 10, -4 }, { 13131, 10, -4 }, { -12175, 10, -4 }, { -3167, 10, -4 }, { 7458, 10, -4 }, { -1092, 10, -4 }, { -1571, 10, -4 }, { -121, 10, -3 }, { 521, 10, -4 }, { -1606, 10, -4 }, { -11388, 10, -4 }, { 12706, 10, -4 }, { 1072, 10, -4 }, { -2546, 10, -4 }, { -2478, 10, -4 }, { -11113, 10, -4 }, { 12981, 10, -4 }, { 1369, 10, -4 }, { 2016, 10, -4 }, { 347, 10, -4 }, { -5534, 10, -4 }, { -5197, 10, -4 }, { 971, 10, -4 }, { -20997, 10, -4 }, { 22091, 10, -4 }, { -3393, 10, -4 }, { -20458, 10, -4 }, { 22538, 10, -4 }, { 9857, 10, -4 }, { -7702, 10, -4 }, { 2179, 10, -4 }, { -493, 10, -4 }, { -1627, 10, -4 }, { -9937, 10, -4 }, { -9271, 10, -4 }, { 259, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009DD7D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48247, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40612, 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 { "10411042 1 17618503628380130063", "10670039 82 18264503934859781076", "10937287 8 18340206276377462119", "11135609 187 18337660916193576781", "12107183 9 18191012427462036794", "12390115 104 18340217340192156724", "12422481 6 17603861170698714020", "12596602 18 17385999649839505714", "12788726 201 18194948854540126771", "12978246 48 18335145344556618340", "13103583 49 11458709344148017629", "13140716 1 18263648359556549931", "13583140 156 17095237012372750240", "13911852 28 8789440415095816433", "13965767 371 17896603881850068540", "13994607 96 18131071541286930173", "14142880 1 18334856113316513357", "14251764 38 18411419514215563812", "14251764 75 17912654501586531073", "14347329 18 18412539912538481960", "14429114 114 18050286174704945748", "14508225 48 17551500472457877271", "14739800 52 18126263450491083400", "14790565 3 18409731768499420436", "14848178 96 18269834216290100728", "15021287 119 17385719232206023628", "17780758 139 12324235049078225676", "17834072 32 18337954493490685316", "17844677 252 18336834203533609926", "20715895 44 18194679255147658560", "21033650 10 18118708701769712830", "21279426 13 18272379625164708006", "21388113 180 18045213834948927437", "21401589 2 18335709299848391881", "22950370 63 9078822017879403328", "22956985 138 16167798194446388995", "235170 7 15123786267165443336", "23559900 14 17987522524865072286", "27216 239 18334021566779636937", "283562 15 18337667616131425123", "3117164 225 18188763951847654098", "350125 39 18340208595892047113", "474 4 18196085539304125619", "508706 21 18057029414581254144", "5104073 3 18186794795304483450", "57724786 102 18053952757581557393", "6034566 193 18200040534412164553", "6299153 45 18336819794134551762", "6327066 14 18336541617160584885", "633830 44 18271242699348933558", "636775 72 17978791539680021672", "7288768 16 18114751434529912673", "7808743 9 18412262843628186152", "9981440 41 18409448055586364323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46319, 10, -2 }, { 1295, 10, -2 }, { 46, 10, -1 }, { 104, 10, -2 }, { 1686, 10, -2 }, { 22, 10, -2 }, { 9, 10, -2 }, { 1302, 10, -2 }, { 74, 10, -2 }, { -437, 10, -2 }, { -18, 10, -2 }, { -89, 10, -2 }, { 16, 10, -2 }, { -68, 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 { 986105, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2594, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 121, 96, 169, 109, 135, 155, 99, 9, 112, 28, 81, 71, 103, 33, 150, 64, 18, 161, 118, 152, 10, 140, 108, 57, 131, 116, 56, 97, 132, 76, 73, 75, 65, 126, 48, 160, 5, 104, 165, 134, 89, 4, 172, 62, 3, 53, 6, 174, 166, 12, 21, 144, 25, 13, 139, 130, 159, 149, 137, 39, 16, 45, 91, 125, 113, 60, 17, 93, 2, 141, 67, 49, 79, 106, 173, 120, 122, 94, 95, 30, 74, 87, 61, 46, 133, 23, 40, 119, 117, 41, 19, 7, 163, 167, 11, 90, 151, 92, 27, 36, 77, 24, 68, 157, 153, 138, 14, 110, 123, 100, 22, 70, 143, 88, 156, 8, 31, 20, 32, 102, 86, 168, 69, 29, 127, 83, 59, 164, 107, 85, 158, 128, 72, 78, 54, 148, 51, 170, 37, 124, 142, 63, 66, 26, 42, 35, 47, 80, 52, 38, 146, 136, 129, 43, 111, 55, 15, 154, 98, 44, 115, 84, 50, 171, 34, 105, 147, 145, 82, 162, 114, 58, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.29", "10 -0.01", "11 -0.07", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 0.35", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.08", "20 0.81", "21 -0.05", "22 -0.15", "23 -0.15", "24 -0.11", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "33 0.4", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "5 -0.21", "6 -0.57", "7 0.58", "8 -0.71", "9 -0.88" } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 9 cation", "1 9 donor", "5 2 21 22 23 24 rings", "5 7 8 11 15 16 rings", "6 10 12 13 14 17 18 rings" } } }, count { heavy-atom 24, 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 } } }