PC-Compounds ::= { { id { id cid 60192345 }, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, o, o, o, n, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 24, 29, 20, 51, 18, 26, 31, 10, 11, 18, 12, 14, 19, 15, 17, 39, 24, 30, 10, 11, 12, 13, 32, 33, 34, 35, 36, 37, 15, 16, 15, 20, 38, 17, 21, 23, 22, 24, 40, 41, 42, 43, 25, 44, 27, 45, 46, 26, 47, 26, 48, 28, 49, 50, 52, 53, 54, 30, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 20, below 38, parity clockwise, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -52542, 10, -4 }, { -32679, 10, -4 }, { 32489, 10, -4 }, { 29935, 10, -4 }, { 19431, 10, -4 }, { -2296, 10, -3 }, { -911, 10, -3 }, { -45687, 10, -4 }, { 2464, 10, -4 }, { 6962, 10, -4 }, { 15453, 10, -4 }, { -10212, 10, -4 }, { 1401, 10, -4 }, { -23558, 10, -4 }, { -10743, 10, -4 }, { 10861, 10, -4 }, { 3962, 10, -4 }, { 30907, 10, -4 }, { -26317, 10, -4 }, { -26892, 10, -4 }, { 24491, 10, -4 }, { 41828, 10, -4 }, { 10088, 10, -4 }, { -4096, 10, -3 }, { 30721, 10, -4 }, { 23615, 10, -4 }, { 54133, 10, -4 }, { 65301, 10, -4 }, { -65022, 10, -4 }, { -59484, 10, -4 }, { 22124, 10, -4 }, { 8264, 10, -4 }, { 1432, 10, -4 }, { 14223, 10, -4 }, { 22195, 10, -4 }, { -9451, 10, -4 }, { -10646, 10, -4 }, { -3158, 10, -3 }, { -16369, 10, -4 }, { -20376, 10, -4 }, { -24146, 10, -4 }, { -34338, 10, -4 }, { -18078, 10, -4 }, { 30264, 10, -4 }, { 44351, 10, -4 }, { 38095, 10, -4 }, { 402, 10, -3 }, { 41243, 10, -4 }, { 57957, 10, -4 }, { 51485, 10, -4 }, { -34806, 10, -4 }, { 68542, 10, -4 }, { 73943, 10, -4 }, { 61988, 10, -4 }, { -75458, 10, -4 }, { -65116, 10, -4 }, { 2872, 10, -3 }, { 14011, 10, -4 }, { 18507, 10, -4 } }, y { { 21399, 10, -4 }, { -18478, 10, -4 }, { 30926, 10, -4 }, { -49717, 10, -4 }, { 2173, 10, -3 }, { 1149, 10, -3 }, { -23246, 10, -4 }, { 463, 10, -3 }, { 11706, 10, -4 }, { 18564, 10, -4 }, { 16939, 10, -4 }, { 17702, 10, -4 }, { -3808, 10, -4 }, { -312, 10, -3 }, { -9812, 10, -4 }, { -13718, 10, -4 }, { -25914, 10, -4 }, { 27389, 10, -4 }, { 14762, 10, -4 }, { -5639, 10, -4 }, { -13853, 10, -4 }, { 28988, 10, -4 }, { -38156, 10, -4 }, { 12725, 10, -4 }, { -26031, 10, -4 }, { -3799, 10, -3 }, { 35334, 10, -4 }, { 37759, 10, -4 }, { 13805, 10, -4 }, { 526, 10, -3 }, { -61626, 10, -4 }, { 1209, 10, -3 }, { 27539, 10, -4 }, { 25097, 10, -4 }, { 9442, 10, -4 }, { 16497, 10, -4 }, { 28559, 10, -4 }, { -7695, 10, -4 }, { -30212, 10, -4 }, { 8945, 10, -4 }, { 25332, 10, -4 }, { 1555, 10, -4 }, { -5097, 10, -4 }, { -4676, 10, -4 }, { 19137, 10, -4 }, { 35263, 10, -4 }, { -47108, 10, -4 }, { -26066, 10, -4 }, { 2893, 10, -3 }, { 4493, 10, -3 }, { -19911, 10, -4 }, { 28356, 10, -4 }, { 42308, 10, -4 }, { 44496, 10, -4 }, { 15872, 10, -4 }, { -794, 10, -4 }, { -69972, 10, -4 }, { -61578, 10, -4 }, { -63473, 10, -4 } }, z { { 14, 10, -3 }, { 2604, 10, -3 }, { -17679, 10, -4 }, { -8275, 10, -4 }, { -1178, 10, -4 }, { 7612, 10, -4 }, { 4584, 10, -4 }, { -18301, 10, -4 }, { 531, 10, -3 }, { -7842, 10, -4 }, { 119, 10, -2 }, { 1193, 10, -3 }, { 4217, 10, -4 }, { 1022, 10, -3 }, { 6467, 10, -4 }, { 659, 10, -4 }, { 1036, 10, -4 }, { -6006, 10, -4 }, { -6235, 10, -4 }, { 2497, 10, -3 }, { -2948, 10, -4 }, { 4231, 10, -4 }, { -1909, 10, -4 }, { -9085, 10, -4 }, { -5914, 10, -4 }, { -5383, 10, -4 }, { -2038, 10, -4 }, { 802, 10, -3 }, { -8843, 10, -4 }, { -18144, 10, -4 }, { -7558, 10, -4 }, { -16563, 10, -4 }, { -10769, 10, -4 }, { 19099, 10, -4 }, { 16122, 10, -4 }, { 22822, 10, -4 }, { 10353, 10, -4 }, { 4278, 10, -4 }, { 5567, 10, -4 }, { -13391, 10, -4 }, { -8287, 10, -4 }, { 2856, 10, -3 }, { 31457, 10, -4 }, { -3465, 10, -4 }, { 8317, 10, -4 }, { 12404, 10, -4 }, { -1363, 10, -4 }, { -8657, 10, -4 }, { -10084, 10, -4 }, { -6651, 10, -4 }, { 35419, 10, -4 }, { 12591, 10, -4 }, { 308, 10, -3 }, { 15986, 10, -4 }, { -6954, 10, -4 }, { -25116, 10, -4 }, { -10152, 10, -4 }, { -14917, 10, -4 }, { 2615, 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 "0396765900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710276, 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 { 71225, 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 { "10258939 38 17751653284371111707", "10305334 12 17386552678640481200", "10930396 42 17901354872480581946", "11045515 52 17760929537208697037", "11477941 20 17550102559798681918", "11578080 2 17677635140651571319", "11763715 3 16987716788263062627", "12293681 160 17916866944737028825", "12597179 24 18187925118558518689", "13149001 5 17969799479529832219", "13540713 4 18114760273704470387", "13911987 19 18267870664606697409", "14508225 48 17834677097724760078", "14866123 147 17478909624186786986", "15219462 58 18193866802254745189", "15324884 4 17822875099506231339", "15439362 3 18338230466946963101", "15775530 1 18114763589208174195", "167882 2 18410853235419693408", "18915476 22 18410019844629628401", "20554085 129 18058430149672533120", "20775438 99 18265873866414120151", "21344244 246 18411975841055121286", "22182313 1 18114479923856236073", "23559900 14 18336831874954791874", "3103668 31 17689990563161604839", "4015057 19 18119540838229140411", "4017518 198 18340487868172819668", "4409770 3 17905602559963598894", "4516262 110 18411410714461421829", "45266715 3 18271813436684938524", "46194498 28 18190163621633458605", "5080951 261 17414153830701262132", "5085150 59 18267289019145186600", "5171179 24 18048591517331070532", "6669772 16 18412262860813252391", "6691757 9 18128254700498823264", "6898599 12 17831300876090998836", "70251023 43 18196648502443187593", "9981440 41 18337389469010025209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60428, 10, -2 }, { 1164, 10, -2 }, { 695, 10, -2 }, { 163, 10, -2 }, { 811, 10, -2 }, { 933, 10, -2 }, { 6, 10, -1 }, { -1332, 10, -2 }, { -375, 10, -2 }, { -1437, 10, -2 }, { -174, 10, -2 }, { 194, 10, -2 }, { 0, 10, 0 }, { 205, 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 { 1297684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 19, 39, 42, 37, 29, 6, 9, 24, 25, 18, 44, 14, 7, 30, 27, 3, 21, 38, 8, 22, 16, 4, 34, 33, 35, 13, 31, 5, 11, 26, 43, 28, 20, 10, 36, 17, 2, 23, 40, 12, 15, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.22", "11 0.22", "12 0.27", "13 -0.16", "14 0.45", "15 -0.33", "17 -0.15", "18 0.57", "19 0.45", "2 -0.68", "20 0.28", "21 -0.15", "22 0.06", "23 -0.15", "24 0.2", "25 -0.15", "26 0.08", "29 -0.11", "3 -0.57", "30 0.08", "31 0.28", "39 0.27", "4 -0.36", "44 0.15", "47 0.15", "48 0.15", "5 -0.51", "51 0.4", "55 0.15", "56 0.15", "6 -0.81", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 82, 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 { "14", "1 2 acceptor", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 24 29 30 rings", "5 7 13 15 16 17 rings", "6 16 17 21 23 25 26 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 } } }