PC-Compounds ::= { { id { id cid 1475337 }, 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 }, element { cl, cl, s, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26 }, aid2 { 15, 18, 4, 5, 10, 15, 20, 25, 26, 20, 21, 36, 23, 25, 11, 27, 28, 12, 13, 16, 29, 17, 30, 16, 17, 19, 18, 31, 32, 20, 33, 34, 35, 22, 23, 24, 37, 38, 25, 39, 40, 41, 42 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 1, lbottom 3, right 18, rtop 2, rbottom 20, parity same, 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 }, conformers { { x { { 23741, 10, -4 }, { -8168, 10, -4 }, { 19859, 10, -4 }, { 11379, 10, -4 }, { 33644, 10, -4 }, { -14778, 10, -4 }, { -52153, 10, -4 }, { -1525, 10, -3 }, { -40045, 10, -4 }, { 20472, 10, -4 }, { 26897, 10, -4 }, { 19017, 10, -4 }, { 40704, 10, -4 }, { 38834, 10, -4 }, { 12261, 10, -4 }, { 25, 10, -1 }, { 46687, 10, -4 }, { -987, 10, -4 }, { 45232, 10, -4 }, { -11089, 10, -4 }, { -24716, 10, -4 }, { -27785, 10, -4 }, { -30922, 10, -4 }, { -37124, 10, -4 }, { -42916, 10, -4 }, { -57795, 10, -4 }, { 10322, 10, -4 }, { 26243, 10, -4 }, { 8228, 10, -4 }, { 46927, 10, -4 }, { 18775, 10, -4 }, { 57478, 10, -4 }, { 54296, 10, -4 }, { 47901, 10, -4 }, { 38495, 10, -4 }, { -1115, 10, -3 }, { -23066, 10, -4 }, { -29191, 10, -4 }, { -39742, 10, -4 }, { -63279, 10, -4 }, { -50087, 10, -4 }, { -64906, 10, -4 } }, y { { -4155, 10, -3 }, { -4688, 10, -3 }, { -15491, 10, -4 }, { -8487, 10, -4 }, { -18269, 10, -4 }, { -22518, 10, -4 }, { 26476, 10, -4 }, { -13963, 10, -4 }, { 9286, 10, -4 }, { -5517, 10, -4 }, { 752, 10, -3 }, { 18139, 10, -4 }, { 8934, 10, -4 }, { 31753, 10, -4 }, { -30023, 10, -4 }, { 30285, 10, -4 }, { 21079, 10, -4 }, { -32101, 10, -4 }, { 44734, 10, -4 }, { -22268, 10, -4 }, { -3476, 10, -4 }, { 3938, 10, -4 }, { -592, 10, -4 }, { 14185, 10, -4 }, { 16436, 10, -4 }, { 28372, 10, -4 }, { -3996, 10, -4 }, { -10819, 10, -4 }, { 17118, 10, -4 }, { 696, 10, -4 }, { 38521, 10, -4 }, { 22095, 10, -4 }, { 46444, 10, -4 }, { 44794, 10, -4 }, { 53142, 10, -4 }, { -15399, 10, -4 }, { 1934, 10, -4 }, { -5783, 10, -4 }, { 20187, 10, -4 }, { 19462, 10, -4 }, { 31075, 10, -4 }, { 36664, 10, -4 } }, z { { 6023, 10, -4 }, { 5837, 10, -4 }, { -5561, 10, -4 }, { -15033, 10, -4 }, { -9225, 10, -4 }, { -16109, 10, -4 }, { 1596, 10, -4 }, { 5856, 10, -4 }, { -8231, 10, -4 }, { 9123, 10, -4 }, { 5514, 10, -4 }, { 1176, 10, -4 }, { 6525, 10, -4 }, { -1189, 10, -4 }, { 233, 10, -4 }, { -2184, 10, -4 }, { 3166, 10, -4 }, { 292, 10, -4 }, { -4785, 10, -4 }, { -4428, 10, -4 }, { 5096, 10, -4 }, { 16315, 10, -4 }, { -6822, 10, -4 }, { 15262, 10, -4 }, { 2878, 10, -4 }, { -11325, 10, -4 }, { 12882, 10, -4 }, { 16765, 10, -4 }, { 37, 10, -3 }, { 9914, 10, -4 }, { -558, 10, -3 }, { 3968, 10, -4 }, { 1123, 10, -4 }, { -154, 10, -2 }, { -2813, 10, -4 }, { 15064, 10, -4 }, { 2589, 10, -3 }, { -1613, 10, -3 }, { 23908, 10, -4 }, { -14562, 10, -4 }, { -1862, 10, -3 }, { -10709, 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 "0016830900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 755525, 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 { 30467, 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 17763193836047704828", "10675989 125 18268146461763295649", "10937287 8 18338796818192255224", "1100329 8 18411703162904876450", "11059845 2 18051381224009083760", "12107183 9 18263064631447389960", "12633257 1 18262503858536238304", "12788726 201 18052521459946995011", "13134695 92 17904202529432495375", "13583140 156 18191316970771462379", "13590594 115 17762902061169563154", "138480 1 17978229353042732138", "13965767 371 18040426694517362846", "14251751 93 18053670462572009032", "14251764 75 18341905086499760993", "14713325 29 17834688466967442354", "14790565 3 18192152814193724852", "14848178 96 18342177756292003840", "15439362 3 18412267220806853288", "15848702 68 18266740186374733486", "15961568 22 16106977639462122192", "16988056 13 18049156666455135308", "21388113 180 18334571296692729453", "21475661 188 18408886200501196343", "21860390 5 18057607551264571670", "23558518 356 18340764948264758990", "23559900 14 18120654631029409579", "283562 15 17906166605007846698", "474 4 18341327787001808219", "5048184 11 18341334495271641864", "550186 7 17406856432448042452", "57124632 79 18410853231230312465", "6034566 193 18337398265536037837", "7808743 9 18122628511666671488", "9849439 229 18335988652821341565", "9981440 41 18337949107691322203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 50922, 10, -2 }, { 104, 10, -1 }, { 647, 10, -2 }, { 122, 10, -2 }, { 569, 10, -2 }, { 318, 10, -2 }, { 1, 10, -2 }, { -1574, 10, -2 }, { -44, 10, -2 }, { -305, 10, -2 }, { -33, 10, -2 }, { 84, 10, -2 }, { 2, 10, -2 }, { 7, 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 { 1047448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2953, 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, 40, 20, 32, 14, 66, 53, 24, 5, 52, 47, 27, 73, 72, 63, 23, 16, 36, 54, 67, 19, 51, 75, 45, 43, 46, 31, 62, 74, 60, 42, 56, 28, 69, 58, 35, 30, 71, 13, 55, 29, 41, 44, 57, 64, 68, 15, 21, 26, 59, 11, 4, 33, 48, 10, 2, 50, 61, 34, 65, 70, 12, 3, 49, 9, 37, 17, 7, 38, 22, 18, 39, 6, 8, 25 } } } } }, 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 -0.14", "10 0.25", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.12", "16 -0.15", "17 -0.15", "18 0.15", "19 0.14", "2 -0.14", "20 0.62", "21 0.12", "22 -0.15", "23 0.16", "24 -0.15", "25 0.39", "26 0.28", "29 0.15", "3 1.21", "30 0.15", "31 0.15", "32 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.36", "8 -0.55", "9 -0.62" } }, { 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 { 7, 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "6 11 12 13 14 16 17 rings", "6 9 21 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 2 } } }