PC-Compounds ::= { { id { id cid 54708265 }, 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 { o, o, o, o, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 10, 10, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 44, 9, 22, 26, 22, 8, 9, 14, 7, 9, 20, 11, 21, 11, 22, 12, 15, 28, 29, 16, 17, 14, 18, 19, 30, 25, 31, 32, 18, 33, 19, 34, 35, 36, 23, 37, 24, 38, 24, 39, 40, 41, 42, 43, 27, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 8, lbottom 9, right 14, rtop 30, rbottom 13, parity opposite, type planar } }, 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 { { -4424, 10, -3 }, { 9866, 10, -4 }, { -30131, 10, -4 }, { -295, 10, -2 }, { -7535, 10, -4 }, { -11677, 10, -4 }, { -2539, 10, -3 }, { -21964, 10, -4 }, { -2015, 10, -4 }, { 58586, 10, -4 }, { -30475, 10, -4 }, { 43813, 10, -4 }, { 16179, 10, -4 }, { 1626, 10, -4 }, { 62493, 10, -4 }, { 36412, 10, -4 }, { 37397, 10, -4 }, { 22596, 10, -4 }, { 2358, 10, -3 }, { -6843, 10, -4 }, { -34097, 10, -4 }, { -27635, 10, -4 }, { -15661, 10, -4 }, { -29273, 10, -4 }, { 77546, 10, -4 }, { -35707, 10, -4 }, { -3795, 10, -3 }, { 626, 10, -2 }, { 63342, 10, -4 }, { -1385, 10, -4 }, { 58819, 10, -4 }, { 5771, 10, -3 }, { 4129, 10, -3 }, { 43049, 10, -4 }, { 1696, 10, -3 }, { 18719, 10, -4 }, { 3759, 10, -4 }, { -44817, 10, -4 }, { -11911, 10, -4 }, { -36178, 10, -4 }, { 81482, 10, -4 }, { 82629, 10, -4 }, { 80021, 10, -4 }, { -46786, 10, -4 }, { -45248, 10, -4 }, { -2878, 10, -3 }, { -42215, 10, -4 }, { -44718, 10, -4 }, { -28522, 10, -4 } }, y { { 4033, 10, -4 }, { 11745, 10, -4 }, { -24744, 10, -4 }, { -23367, 10, -4 }, { -3755, 10, -4 }, { 20971, 10, -4 }, { 18628, 10, -4 }, { -551, 10, -3 }, { 9757, 10, -4 }, { -6703, 10, -4 }, { 4922, 10, -4 }, { -8439, 10, -4 }, { -11704, 10, -4 }, { -13411, 10, -4 }, { 7651, 10, -4 }, { -12206, 10, -4 }, { -6304, 10, -4 }, { -13837, 10, -4 }, { -7935, 10, -4 }, { 3394, 10, -3 }, { 29663, 10, -4 }, { -18912, 10, -4 }, { 44709, 10, -4 }, { 42576, 10, -4 }, { 9268, 10, -4 }, { -37906, 10, -4 }, { -43128, 10, -4 }, { -13724, 10, -4 }, { -9454, 10, -4 }, { -23538, 10, -4 }, { 14658, 10, -4 }, { 10463, 10, -4 }, { -13881, 10, -4 }, { -3347, 10, -4 }, { -16774, 10, -4 }, { -623, 10, -3 }, { 35846, 10, -4 }, { 28449, 10, -4 }, { 54745, 10, -4 }, { 50954, 10, -4 }, { 268, 10, -3 }, { 6887, 10, -4 }, { 19584, 10, -4 }, { -5245, 10, -4 }, { -37527, 10, -4 }, { -44506, 10, -4 }, { -53195, 10, -4 }, { -3653, 10, -3 }, { -43393, 10, -4 } }, z { { -326, 10, -3 }, { 3216, 10, -4 }, { 5731, 10, -4 }, { -17371, 10, -4 }, { -245, 10, -3 }, { 1449, 10, -4 }, { -408, 10, -4 }, { -3728, 10, -4 }, { 955, 10, -4 }, { -212, 10, -4 }, { -267, 10, -3 }, { -1275, 10, -4 }, { -3261, 10, -4 }, { -4304, 10, -4 }, { 3578, 10, -4 }, { 9932, 10, -4 }, { -13476, 10, -4 }, { 8939, 10, -4 }, { -14468, 10, -4 }, { 3749, 10, -4 }, { 71, 10, -4 }, { -6225, 10, -4 }, { 419, 10, -3 }, { 2345, 10, -4 }, { 4979, 10, -4 }, { 4973, 10, -4 }, { 19004, 10, -4 }, { 7213, 10, -4 }, { -9717, 10, -4 }, { -688, 10, -3 }, { -4021, 10, -4 }, { 13041, 10, -4 }, { 19498, 10, -4 }, { -22275, 10, -4 }, { 17762, 10, -4 }, { -24044, 10, -4 }, { 5189, 10, -4 }, { -1314, 10, -4 }, { 5959, 10, -4 }, { 2675, 10, -4 }, { 12785, 10, -4 }, { -4419, 10, -4 }, { 7668, 10, -4 }, { -4591, 10, -4 }, { -405, 10, -4 }, { -369, 10, -4 }, { 18796, 10, -4 }, { 24533, 10, -4 }, { 24567, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342C82900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 809974, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35542, 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 18198324179945028786", "10411042 1 18195526119819726535", "10675989 125 17189818948526288328", "10906281 52 18201724994688802981", "1100329 8 18409451401840433065", "12107183 9 17760639275510082042", "12173636 292 17979918207409369565", "12236239 1 18040998380750937382", "12788726 201 18337660933067042427", "13140716 1 18339083786843438139", "13631057 29 18042401490426634490", "138480 1 16105015389178520007", "13965767 371 17393894955382185484", "14363568 33 17838337737148531520", "14739800 52 18339624661234813792", "14790565 3 17551518734300350881", "14844126 61 18409448119874204147", "15131766 46 15722532011160293988", "15463212 79 18117555132918943961", "16087824 20 18341609275792271085", "19591789 44 16320904110592287247", "20101258 96 18339928233037514115", "20511986 3 17896309221556244188", "21796203 349 17758990363722957387", "22956985 138 17252869862783869819", "23227448 37 18270678667401870076", "23557571 272 18201156559956389644", "23559900 14 18270949220097626288", "2838139 119 18201987834530598120", "3178227 256 18335997376975793777", "3418910 222 18190472747784213628", "376196 1 17624976036920388757", "392239 28 18261964045597845842", "4073 2 18335707105616416938", "4144715 1 18339929204486314402", "469060 322 18267326359000469507", "5104073 3 18335414622527465098", "550186 72 18340202003244725076", "5969126 39 18201426021572093742", "6376802 137 17970074550309774874", "6673363 416 18195260034581353948", "7808743 9 18269549456254382352", "9981440 41 18263932024945119179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 53217, 10, -2 }, { 1224, 10, -2 }, { 54, 10, -1 }, { 114, 10, -2 }, { 2666, 10, -2 }, { 181, 10, -2 }, { -6, 10, -2 }, { -94, 10, -2 }, { 177, 10, -2 }, { -1075, 10, -2 }, { 208, 10, -2 }, { -12, 10, -2 }, { -99, 10, -2 }, { 99, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1153442, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 5, 7, 14, 10, 16, 6, 8, 11, 12, 15, 4, 9, 2, 3 } } } } }, 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 -0.53", "10 0.14", "11 0.05", "12 -0.14", "13 0.03", "14 -0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.71", "23 -0.15", "24 -0.15", "26 0.28", "3 -0.43", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.45", "5 0.01", "6 0.09", "7 0.03", "8 0.01", "9 0.47" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 4 acceptor", "6 12 13 16 17 18 19 rings", "6 5 6 7 8 9 11 rings", "6 6 7 20 21 23 24 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }