PC-Compounds ::= { { id { id cid 70287379 }, 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 }, element { o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 27, 27, 28, 28, 29 }, aid2 { 26, 11, 14, 17, 10, 12, 33, 10, 13, 11, 18, 15, 23, 40, 23, 29, 26, 47, 48, 30, 11, 15, 31, 32, 14, 16, 34, 35, 36, 19, 20, 18, 37, 38, 21, 39, 22, 41, 24, 26, 24, 42, 25, 43, 27, 44, 28, 45, 29, 30, 46 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, triple, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -29175, 10, -4 }, { 32909, 10, -4 }, { 34351, 10, -4 }, { 16747, 10, -4 }, { 50807, 10, -4 }, { 11539, 10, -4 }, { -6545, 10, -4 }, { -46718, 10, -4 }, { -53053, 10, -4 }, { 29441, 10, -4 }, { 38019, 10, -4 }, { 26096, 10, -4 }, { 11866, 10, -4 }, { 19581, 10, -4 }, { 19755, 10, -4 }, { -2443, 10, -4 }, { 43151, 10, -4 }, { 54072, 10, -4 }, { -10972, 10, -4 }, { -7401, 10, -4 }, { -24458, 10, -4 }, { -20887, 10, -4 }, { -1808, 10, -4 }, { -29416, 10, -4 }, { -9503, 10, -4 }, { -33349, 10, -4 }, { -22924, 10, -4 }, { -28164, 10, -4 }, { -19635, 10, -4 }, { -41886, 10, -4 }, { 32387, 10, -4 }, { 18565, 10, -4 }, { 4409, 10, -3 }, { 16005, 10, -4 }, { 13988, 10, -4 }, { 27639, 10, -4 }, { 41881, 10, -4 }, { 64136, 10, -4 }, { -7075, 10, -4 }, { 16039, 10, -4 }, { -89, 10, -3 }, { -2474, 10, -3 }, { -39754, 10, -4 }, { -5353, 10, -4 }, { -29169, 10, -4 }, { -23102, 10, -4 }, { -50928, 10, -4 }, { -53115, 10, -4 } }, y { { -28189, 10, -4 }, { -18519, 10, -4 }, { 17883, 10, -4 }, { 2578, 10, -4 }, { -5338, 10, -4 }, { 26007, 10, -4 }, { 2712, 10, -3 }, { -27047, 10, -4 }, { 14581, 10, -4 }, { 51, 10, -2 }, { -5857, 10, -4 }, { 28816, 10, -4 }, { -10421, 10, -4 }, { -20884, 10, -4 }, { 35434, 10, -4 }, { -12611, 10, -4 }, { -26676, 10, -4 }, { -18319, 10, -4 }, { -17766, 10, -4 }, { -9517, 10, -4 }, { -19827, 10, -4 }, { -11577, 10, -4 }, { 23666, 10, -4 }, { -16735, 10, -4 }, { 17861, 10, -4 }, { -2519, 10, -3 }, { 15446, 10, -4 }, { 1886, 10, -3 }, { 24619, 10, -4 }, { 16501, 10, -4 }, { 36232, 10, -4 }, { 25786, 10, -4 }, { 19837, 10, -4 }, { -31068, 10, -4 }, { 44271, 10, -4 }, { 38977, 10, -4 }, { -37284, 10, -4 }, { -2101, 10, -3 }, { -20087, 10, -4 }, { 20064, 10, -4 }, { -5501, 10, -4 }, { -9155, 10, -4 }, { -18066, 10, -4 }, { 15206, 10, -4 }, { 10879, 10, -4 }, { 27498, 10, -4 }, { -24915, 10, -4 }, { -30841, 10, -4 } }, z { { -20495, 10, -4 }, { -1629, 10, -4 }, { 4888, 10, -4 }, { 6123, 10, -4 }, { -3392, 10, -4 }, { -10488, 10, -4 }, { 4562, 10, -4 }, { -5771, 10, -4 }, { 3169, 10, -4 }, { 3614, 10, -4 }, { -477, 10, -4 }, { 8898, 10, -4 }, { 4778, 10, -4 }, { 1067, 10, -4 }, { -325, 10, -3 }, { 7868, 10, -4 }, { -5531, 10, -4 }, { -656, 10, -3 }, { -1892, 10, -4 }, { 20535, 10, -4 }, { 1013, 10, -4 }, { 23439, 10, -4 }, { -762, 10, -3 }, { 1368, 10, -3 }, { -17574, 10, -4 }, { -9171, 10, -4 }, { -14851, 10, -4 }, { -2432, 10, -4 }, { 6844, 10, -4 }, { 656, 10, -4 }, { 1396, 10, -3 }, { 16263, 10, -4 }, { 2738, 10, -4 }, { 81, 10, -4 }, { -276, 10, -4 }, { -1, 10, 0 }, { -719, 10, -3 }, { -9423, 10, -4 }, { -11782, 10, -4 }, { -17365, 10, -4 }, { 28262, 10, -4 }, { 33301, 10, -4 }, { 16629, 10, -4 }, { -27243, 10, -4 }, { -22488, 10, -4 }, { 16727, 10, -4 }, { 3177, 10, -4 }, { -12682, 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 "0430801300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873753, 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 { 61051, 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 { "1100329 8 18410014312775418121", "11513181 2 18269563904038881630", "11578080 2 17703208720024545912", "12011746 2 18188776015956983805", "12156800 1 15892978398314223600", "12293681 4 17986958453450153640", "12422481 6 18192174727348211817", "12788726 201 17974569088035496482", "13140716 1 18334849537453090472", "13402501 40 18262243200896733120", "14790565 3 17834401120686613340", "15484559 13 17470689280120094901", "17357779 13 18188207718637104818", "17492 54 17970894589048050125", "19319366 153 17678746626342733195", "19930381 70 17761767764596154559", "20691752 17 17458613553975256897", "20764821 26 18408887343474265060", "20775438 99 17694733693362415375", "21285901 2 17608347349500427309", "23559900 14 18412258445861750096", "3027735 51 18122347049527396145", "3380486 145 18196390138480145450", "4144715 1 17972047105110832923", "469060 322 16008757905038403163", "508706 21 17967812768822833065", "5171179 24 18340764948849697616", "57527585 103 17314516035605717587", "70251023 43 18410291449424112722", "7237137 82 18190766175680763262" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57167, 10, -2 }, { 918, 10, -2 }, { 454, 10, -2 }, { 154, 10, -2 }, { 417, 10, -2 }, { 159, 10, -2 }, { 2, 10, -1 }, { -408, 10, -2 }, { -148, 10, -2 }, { -7, 10, -1 }, { -88, 10, -2 }, { -12, 10, -1 }, { -44, 10, -2 }, { 37, 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 { 1259312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 31, 52, 46, 54, 15, 11, 44, 25, 58, 24, 64, 51, 73, 36, 12, 7, 41, 55, 10, 53, 14, 18, 60, 71, 43, 56, 67, 65, 23, 6, 42, 50, 57, 68, 26, 63, 4, 66, 38, 29, 47, 61, 69, 35, 37, 21, 34, 70, 8, 20, 13, 33, 39, 45, 30, 40, 27, 9, 22, 72, 3, 28, 5, 19, 16, 49, 17, 59, 32, 62, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.58", "11 0.1", "12 0.37", "13 0.14", "14 -0.18", "15 0.37", "16 0.03", "17 -0.3", "18 0.08", "19 -0.15", "2 0.33", "20 -0.15", "21 0.09", "22 -0.15", "23 0.41", "24 -0.15", "25 -0.15", "26 0.54", "27 -0.15", "28 0.07", "29 0.16", "3 -0.82", "30 0.48", "33 0.4", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.37", "5 -0.57", "6 -0.87", "7 -0.62", "8 -0.8", "9 -0.56" } }, { 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 { 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 { "12", "1 1 acceptor", "1 3 donor", "1 6 donor", "1 8 donor", "1 9 acceptor", "3 2 5 11 cation", "3 3 4 10 cation", "3 6 7 23 cation", "5 2 5 11 17 18 rings", "6 16 19 20 21 22 24 rings", "6 2 4 10 11 13 14 rings", "6 7 23 25 27 28 29 rings" } } }, count { heavy-atom 30, 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 8 } } }