PC-Compounds ::= { { id { id cid 1811797 }, 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, 43, 44, 45, 46, 47, 48, 49 }, element { s, s, o, o, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 26, 26, 26 }, aid2 { 3, 4, 6, 13, 23, 24, 25, 9, 10, 19, 24, 24, 25, 49, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 14, 15, 16, 35, 17, 36, 18, 37, 18, 38, 19, 23, 21, 22, 39, 40, 25, 41, 42, 26, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -46017, 10, -4 }, { 24114, 10, -4 }, { -52667, 10, -4 }, { -43843, 10, -4 }, { 41626, 10, -4 }, { -5421, 10, -3 }, { 18345, 10, -4 }, { 41621, 10, -4 }, { -48317, 10, -4 }, { -58996, 10, -4 }, { -48595, 10, -4 }, { -60399, 10, -4 }, { -30661, 10, -4 }, { -20274, 10, -4 }, { -28777, 10, -4 }, { -8004, 10, -4 }, { -16507, 10, -4 }, { -6106, 10, -4 }, { 6513, 10, -4 }, { 69549, 10, -4 }, { 6242, 10, -3 }, { 84678, 10, -4 }, { 7629, 10, -4 }, { 28011, 10, -4 }, { 47323, 10, -4 }, { 91543, 10, -4 }, { -38353, 10, -4 }, { -54938, 10, -4 }, { -51812, 10, -4 }, { -68585, 10, -4 }, { -49601, 10, -4 }, { -39352, 10, -4 }, { -602, 10, -2 }, { -69796, 10, -4 }, { -2142, 10, -3 }, { -36679, 10, -4 }, { -64, 10, -4 }, { -15368, 10, -4 }, { 67477, 10, -4 }, { 65434, 10, -4 }, { 64321, 10, -4 }, { 66441, 10, -4 }, { 88852, 10, -4 }, { 86803, 10, -4 }, { -16, 10, -4 }, { 89859, 10, -4 }, { 102338, 10, -4 }, { 87799, 10, -4 }, { 47649, 10, -4 } }, y { { 13603, 10, -4 }, { -32022, 10, -4 }, { 7993, 10, -4 }, { 27977, 10, -4 }, { 10968, 10, -4 }, { 8472, 10, -4 }, { -6896, 10, -4 }, { -12525, 10, -4 }, { 11902, 10, -4 }, { -5618, 10, -4 }, { -1087, 10, -4 }, { -8543, 10, -4 }, { 5539, 10, -4 }, { 11898, 10, -4 }, { -7261, 10, -4 }, { 5457, 10, -4 }, { -13702, 10, -4 }, { -735, 10, -3 }, { -13977, 10, -4 }, { 12718, 10, -4 }, { -8, 10, -2 }, { 11324, 10, -4 }, { -27697, 10, -4 }, { -15438, 10, -4 }, { 171, 10, -4 }, { 24895, 10, -4 }, { 16243, 10, -4 }, { 19299, 10, -4 }, { -12534, 10, -4 }, { -658, 10, -3 }, { 617, 10, -4 }, { -6733, 10, -4 }, { -19251, 10, -4 }, { -4394, 10, -4 }, { 2192, 10, -3 }, { -12384, 10, -4 }, { 10612, 10, -4 }, { -23591, 10, -4 }, { 17934, 10, -4 }, { 18993, 10, -4 }, { -5961, 10, -4 }, { -7058, 10, -4 }, { 515, 10, -3 }, { 622, 10, -3 }, { -35339, 10, -4 }, { 30124, 10, -4 }, { 23682, 10, -4 }, { 31201, 10, -4 }, { -20644, 10, -4 } }, z { { 9729, 10, -4 }, { 189, 10, -4 }, { 21406, 10, -4 }, { 8854, 10, -4 }, { 704, 10, -4 }, { -4235, 10, -4 }, { 2094, 10, -4 }, { -557, 10, -4 }, { -17511, 10, -4 }, { -4688, 10, -4 }, { -25456, 10, -4 }, { -19542, 10, -4 }, { 7729, 10, -4 }, { 93, 10, -3 }, { 12944, 10, -4 }, { -656, 10, -4 }, { 11359, 10, -4 }, { 4557, 10, -4 }, { 293, 10, -3 }, { -2354, 10, -4 }, { -2339, 10, -4 }, { -4211, 10, -4 }, { 2097, 10, -4 }, { 66, 10, -3 }, { -45, 10, -3 }, { -4184, 10, -4 }, { -17232, 10, -4 }, { -22167, 10, -4 }, { -254, 10, -4 }, { 479, 10, -4 }, { -36211, 10, -4 }, { -23732, 10, -4 }, { -21744, 10, -4 }, { -2338, 10, -3 }, { -3099, 10, -4 }, { 18358, 10, -4 }, { -6008, 10, -4 }, { 15726, 10, -4 }, { 7074, 10, -4 }, { -1036, 10, -3 }, { -11831, 10, -4 }, { 5724, 10, -4 }, { 3826, 10, -4 }, { -13675, 10, -4 }, { 2349, 10, -4 }, { 5285, 10, -4 }, { -5522, 10, -4 }, { -1231, 10, -3 }, { -1618, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001BA55500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 366598, 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 { 40614, 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 { "10 15 17676491653270421712", "10554248 39 18410009906640308302", "10595046 47 18271241621560191347", "10669705 176 18411984689574130246", "11135609 187 18261949657747534495", "11273773 42 18272934942613182012", "11315621 246 17131822201520632997", "11823591 26 18335978740769915282", "11973863 73 11455631867463747494", "12821665 9 18342737438044227903", "12838862 33 18336251436881133836", "13631057 29 18129936888722411927", "13673619 4 11743841361442663986", "13685833 64 10231756682978143286", "13690498 29 17131821089403736317", "13782708 43 12103556460119467582", "14123256 34 10664105550040803804", "14251757 5 17202465853607384479", "14528608 73 18272084976642553018", "14767858 380 18272644662383763350", "14856354 85 16128372697335256437", "15301273 46 15140678047924729498", "15461852 350 17703793652269680932", "1577012 14 18201721726276440056", "17093844 174 15285356236781392505", "1818759 1 10087652520479546788", "18927931 339 14189568620977077465", "19489759 90 14923951128850444409", "20567600 254 18260826012556285898", "21033648 144 18260829272088486023", "21033648 29 16950849081568815391", "21150785 3 17632577171594081670", "21859007 373 16227158203089139702", "22288116 15 17346598620735949326", "23081809 10 18131065987804623778", "23522609 53 17631186198763585458", "25269216 80 16988840605638040285", "2748736 6 18408602565841978416", "2838139 119 18412826872045783440", "3103668 31 17981883352564115710", "393628 194 18335711558864792796", "4015057 19 18409165481092530243", "4107672 100 15769781234241713377", "4169191 19 18261114080255191292", "4325135 7 18202561770239670919", "437795 83 18335976480889819532", "5080951 261 17095532829231700395", "5104073 3 17969798379596186091", "5283384 27 17967807258817428108", "543368 44 18412827958825353633", "5470011 282 13686303500618431752", "6327066 14 18409449211433512006", "9980921 7 17968655059876990524", "999808 66 11887676195211463356" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51022, 10, -2 }, { 2213, 10, -2 }, { 269, 10, -2 }, { 153, 10, -2 }, { 4158, 10, -2 }, { 98, 10, -2 }, { 54, 10, -2 }, { -1687, 10, -2 }, { 659, 10, -2 }, { 256, 10, -2 }, { -26, 10, -2 }, { -411, 10, -2 }, { -23, 10, -2 }, { -124, 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 { 1046779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2954, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 38, 16, 42, 31, 47, 45, 52, 40, 3, 25, 20, 50, 49, 10, 19, 5, 21, 27, 14, 46, 43, 28, 24, 48, 17, 12, 37, 11, 41, 29, 44, 18, 33, 13, 22, 1, 9, 4, 35, 15, 39, 32, 7, 36, 8, 23, 34, 30, 6, 51, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 1.45", "10 0.36", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.05", "19 0.17", "2 -0.08", "21 0.06", "23 -0.11", "24 0.44", "25 0.57", "3 -0.65", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "45 0.15", "49 0.37", "5 -0.57", "6 -0.85", "7 -0.57", "8 -0.49", "9 0.36" } }, { 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 { "8", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 2 7 19 23 24 rings", "5 6 9 10 11 12 rings", "6 13 14 15 16 17 18 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 3 } } }