PC-Compounds ::= { { id { id cid 60184790 }, 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, 50, 51 }, element { br, o, o, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 25, 20, 21, 49, 7, 10, 31, 12, 13, 20, 17, 19, 8, 11, 28, 9, 17, 10, 18, 29, 30, 21, 32, 33, 14, 34, 35, 15, 36, 37, 16, 38, 39, 16, 40, 41, 42, 43, 22, 19, 44, 20, 45, 46, 23, 24, 25, 47, 26, 48, 27, 27, 50, 51 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 8, below 28, parity counterclockwise, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -22163, 10, -4 }, { 31773, 10, -4 }, { -33446, 10, -4 }, { -22325, 10, -4 }, { 36523, 10, -4 }, { 5436, 10, -4 }, { -24891, 10, -4 }, { -11419, 10, -4 }, { -187, 10, -3 }, { -8448, 10, -4 }, { -32887, 10, -4 }, { 31246, 10, -4 }, { 50618, 10, -4 }, { 33027, 10, -4 }, { 52764, 10, -4 }, { 47563, 10, -4 }, { -7463, 10, -4 }, { 11394, 10, -4 }, { 14485, 10, -4 }, { 28356, 10, -4 }, { -2539, 10, -3 }, { -16618, 10, -4 }, { -15208, 10, -4 }, { -26892, 10, -4 }, { -24068, 10, -4 }, { -35755, 10, -4 }, { -34342, 10, -4 }, { -3065, 10, -3 }, { -8621, 10, -4 }, { -3368, 10, -4 }, { -28944, 10, -4 }, { -42505, 10, -4 }, { -35615, 10, -4 }, { 36914, 10, -4 }, { 20742, 10, -4 }, { 53562, 10, -4 }, { 56629, 10, -4 }, { 26624, 10, -4 }, { 29811, 10, -4 }, { 63409, 10, -4 }, { 47471, 10, -4 }, { 53795, 10, -4 }, { 48397, 10, -4 }, { 18908, 10, -4 }, { -23315, 10, -4 }, { -1597, 10, -3 }, { -7224, 10, -4 }, { -28116, 10, -4 }, { -28428, 10, -4 }, { -4374, 10, -3 }, { -41329, 10, -4 } }, y { { 45837, 10, -4 }, { -5754, 10, -4 }, { -6554, 10, -4 }, { -34534, 10, -4 }, { -1356, 10, -4 }, { 1152, 10, -4 }, { -20597, 10, -4 }, { -14831, 10, -4 }, { -24906, 10, -4 }, { -37898, 10, -4 }, { -13465, 10, -4 }, { -17, 10, -2 }, { 2656, 10, -4 }, { 1185, 10, -3 }, { 16332, 10, -4 }, { 16541, 10, -4 }, { -201, 10, -3 }, { -22226, 10, -4 }, { -9005, 10, -4 }, { -5183, 10, -4 }, { -13174, 10, -4 }, { 9082, 10, -4 }, { 20131, 10, -4 }, { 8754, 10, -4 }, { 30855, 10, -4 }, { 19476, 10, -4 }, { 30528, 10, -4 }, { -2105, 10, -3 }, { -44265, 10, -4 }, { -43099, 10, -4 }, { -40974, 10, -4 }, { -18567, 10, -4 }, { -3273, 10, -4 }, { -9377, 10, -4 }, { -4515, 10, -4 }, { 2898, 10, -4 }, { -5017, 10, -4 }, { 19268, 10, -4 }, { 11229, 10, -4 }, { 1891, 10, -3 }, { 2397, 10, -3 }, { 10007, 10, -4 }, { 26662, 10, -4 }, { -30027, 10, -4 }, { -23214, 10, -4 }, { -7666, 10, -4 }, { 20385, 10, -4 }, { 293, 10, -4 }, { -6448, 10, -4 }, { 1923, 10, -3 }, { 38801, 10, -4 } }, z { { 10787, 10, -4 }, { -23812, 10, -4 }, { 32701, 10, -4 }, { 3668, 10, -4 }, { -1347, 10, -4 }, { -946, 10, -3 }, { -999, 10, -4 }, { -3864, 10, -4 }, { -3598, 10, -4 }, { -441, 10, -4 }, { 9844, 10, -4 }, { 12296, 10, -4 }, { -2368, 10, -4 }, { 19101, 10, -4 }, { 4058, 10, -4 }, { 18434, 10, -4 }, { -6864, 10, -4 }, { -6253, 10, -4 }, { -9087, 10, -4 }, { -1201, 10, -3 }, { 23049, 10, -4 }, { -7938, 10, -4 }, { 458, 10, -4 }, { -17369, 10, -4 }, { -576, 10, -4 }, { -18402, 10, -4 }, { -10008, 10, -4 }, { -10322, 10, -4 }, { -935, 10, -3 }, { 773, 10, -3 }, { -642, 10, -4 }, { 11327, 10, -4 }, { 6959, 10, -4 }, { 17711, 10, -4 }, { 13033, 10, -4 }, { -12908, 10, -4 }, { 2642, 10, -4 }, { 14163, 10, -4 }, { 29555, 10, -4 }, { 3893, 10, -4 }, { -1776, 10, -4 }, { 24663, 10, -4 }, { 22545, 10, -4 }, { -6122, 10, -4 }, { 26864, 10, -4 }, { 22283, 10, -4 }, { 7853, 10, -4 }, { -24088, 10, -4 }, { 4103, 10, -3 }, { -25759, 10, -4 }, { -10948, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039658D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 721213, 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 { 55901, 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 { "10319926 262 18338782491178394626", "11578080 2 18271816674889423067", "11595378 159 18114464573574457354", "12160290 23 18186810170860401303", "12788726 201 17970075645505004238", "13140716 1 17974581491194892943", "13583140 156 15141832538563757341", "13726171 33 18268716181160247200", "13965767 371 18052291485975853027", "14081887 123 18338229474677278478", "14363568 33 17330552562694170512", "14468879 13 18337101281088984657", "14787075 74 18199164270862840325", "14848178 96 18125428718685505068", "14955137 171 16966953851608678655", "15295992 7 18124882256921024542", "16752209 62 18187364350142814759", "17974551 9 17898271837116781810", "21033648 144 17702653514693892684", "21033648 29 18340759399699229696", "21049683 118 17898279507949659753", "22182313 1 18191606180172091599", "22956985 138 16242645253968543706", "23557571 272 18339641243528368044", "23559900 14 18339640049970805430", "2748010 2 18118704131318634623", "3380486 145 18338807831126952547", "3493558 16 15163392664341420669", "376196 1 17902212435192834645", "3886686 26 17899110751367041914", "4409770 3 18262787575448954295", "469060 322 18336553802161521371", "474 4 18050277068719377797", "4742675 86 17275094081047065864", "5081480 168 17130735832709690540", "563151 248 12973871599652548567", "6004065 56 18197772418413035807", "7808743 9 18408039628826440748", "84936 182 17838326385328135877", "90316 7 18192432085176641439", "9981440 41 18267003003907911699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53491, 10, -2 }, { 88, 10, -1 }, { 477, 10, -2 }, { 216, 10, -2 }, { 1158, 10, -2 }, { 133, 10, -2 }, { 112, 10, -2 }, { 617, 10, -2 }, { 134, 10, -2 }, { -519, 10, -2 }, { 109, 10, -2 }, { -89, 10, -2 }, { 1, 10, -1 }, { 25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1142381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3024, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 47, 34, 28, 26, 43, 32, 42, 10, 18, 30, 51, 15, 37, 13, 50, 25, 41, 53, 38, 23, 33, 12, 35, 36, 45, 2, 6, 7, 31, 40, 22, 48, 20, 29, 19, 24, 17, 49, 14, 3, 44, 46, 27, 9, 5, 21, 39, 11, 4, 16, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.11", "10 0.41", "12 0.3", "13 0.3", "17 0.31", "18 -0.15", "19 0.4", "2 -0.57", "20 0.54", "21 0.28", "23 -0.15", "24 -0.15", "25 0.11", "26 -0.15", "27 -0.15", "3 -0.68", "31 0.36", "4 -0.9", "44 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.66", "50 0.15", "51 0.15", "6 -0.62", "7 0.41", "8 -0.14", "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 { 68, 10, -1 } }, { 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 6 acceptor", "5 4 7 8 9 10 rings", "6 22 23 24 25 26 27 rings", "6 5 12 13 14 15 16 rings", "6 6 8 9 17 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }