PC-Compounds ::= { { id { id cid 9720867 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 13, 14, 19, 8, 10, 17, 6, 11, 12, 15, 8, 9, 15, 16, 10, 18, 19, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 36, 20, 37, 21, 38, 39, 40, 41, 22, 21, 42, 43, 23, 24, 25, 44, 26, 45, 27, 46, 27, 47 }, order { single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 15, rtop 7, rbottom 36, 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, 43, 44, 45, 46, 47 }, conformers { { x { { -60865, 10, -4 }, { 70597, 10, -4 }, { -27097, 10, -4 }, { -9275, 10, -4 }, { 42907, 10, -4 }, { 29875, 10, -4 }, { 10307, 10, -4 }, { 395, 10, -3 }, { 779, 10, -4 }, { -11143, 10, -4 }, { 47605, 10, -4 }, { 52379, 10, -4 }, { 61793, 10, -4 }, { 6643, 10, -3 }, { 24107, 10, -4 }, { 7998, 10, -4 }, { -18547, 10, -4 }, { 3217, 10, -4 }, { -23551, 10, -4 }, { -932, 10, -4 }, { -14683, 10, -4 }, { -3356, 10, -3 }, { -30613, 10, -4 }, { -45257, 10, -4 }, { -39932, 10, -4 }, { -54575, 10, -4 }, { -51914, 10, -4 }, { 40986, 10, -4 }, { 47341, 10, -4 }, { 52425, 10, -4 }, { 49401, 10, -4 }, { 65449, 10, -4 }, { 62202, 10, -4 }, { 66976, 10, -4 }, { 73515, 10, -4 }, { 29942, 10, -4 }, { 18206, 10, -4 }, { -28659, 10, -4 }, { 6268, 10, -4 }, { 11051, 10, -4 }, { -5719, 10, -4 }, { 1939, 10, -4 }, { -21522, 10, -4 }, { -21429, 10, -4 }, { -47601, 10, -4 }, { -37869, 10, -4 }, { -63905, 10, -4 } }, y { { 26844, 10, -4 }, { 1492, 10, -3 }, { -3404, 10, -4 }, { -17955, 10, -4 }, { 82, 10, -2 }, { 72, 10, -2 }, { -7047, 10, -4 }, { -18769, 10, -4 }, { 1138, 10, -4 }, { -5769, 10, -4 }, { 2183, 10, -3 }, { 948, 10, -4 }, { 21668, 10, -4 }, { 1406, 10, -4 }, { -407, 10, -3 }, { -30708, 10, -4 }, { -28193, 10, -4 }, { 14656, 10, -4 }, { -1333, 10, -4 }, { -40609, 10, -4 }, { -39423, 10, -4 }, { 6213, 10, -4 }, { 8835, 10, -4 }, { 10206, 10, -4 }, { 15878, 10, -4 }, { 17251, 10, -4 }, { 20086, 10, -4 }, { 26755, 10, -4 }, { 27663, 10, -4 }, { 548, 10, -3 }, { -9535, 10, -4 }, { 31919, 10, -4 }, { 16853, 10, -4 }, { -3988, 10, -4 }, { -3316, 10, -4 }, { -11782, 10, -4 }, { -31813, 10, -4 }, { -26779, 10, -4 }, { 21558, 10, -4 }, { 14388, 10, -4 }, { 18882, 10, -4 }, { -49779, 10, -4 }, { -47638, 10, -4 }, { 5737, 10, -4 }, { 8153, 10, -4 }, { 18089, 10, -4 }, { 2053, 10, -3 } }, z { { 17099, 10, -4 }, { 915, 10, -4 }, { -25196, 10, -4 }, { -163, 10, -3 }, { 1642, 10, -4 }, { -1706, 10, -4 }, { -882, 10, -4 }, { 2618, 10, -4 }, { -7421, 10, -4 }, { -7754, 10, -4 }, { 4314, 10, -4 }, { -6904, 10, -4 }, { 9895, 10, -4 }, { -1001, 10, -4 }, { 1786, 10, -4 }, { 9262, 10, -4 }, { 339, 10, -4 }, { -12904, 10, -4 }, { -13418, 10, -4 }, { 11172, 10, -4 }, { 6607, 10, -4 }, { -5234, 10, -4 }, { 7928, 10, -4 }, { -11239, 10, -4 }, { 15551, 10, -4 }, { -3616, 10, -4 }, { 9779, 10, -4 }, { 11531, 10, -4 }, { -4978, 10, -4 }, { -169, 10, -2 }, { -8048, 10, -4 }, { 11073, 10, -4 }, { 19741, 10, -4 }, { 8535, 10, -4 }, { -788, 10, -3 }, { 715, 10, -3 }, { 12754, 10, -4 }, { -3275, 10, -4 }, { -4971, 10, -4 }, { -20549, 10, -4 }, { -17606, 10, -4 }, { 16204, 10, -4 }, { 8359, 10, -4 }, { 12788, 10, -4 }, { -21635, 10, -4 }, { 25982, 10, -4 }, { -8104, 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 "0094542300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707783, 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 { 40698, 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 { "10411042 1 17469322994545992778", "10493431 412 18335138695904377023", "10835480 77 18269548507531034800", "10906281 52 18341059592401938052", "1100329 8 18336267950233977492", "11036077 3 18335704918554371062", "11823591 26 18410567358233243377", "1200032 147 16987175833543883513", "12107183 9 18261941974293902178", "12390115 104 18408889559155364638", "12422481 6 17240485788515720478", "12977781 61 17630913614438334438", "13140716 1 18187920634317853922", "13540713 5 17534073144542821204", "13631057 29 18340479080606941495", "13726171 33 17899161544367384420", "13782708 43 10809609421403417148", "14790565 3 18264203617523789196", "15183329 4 17060624378363088196", "15324884 4 16880475862315336967", "15361156 5 18272378607352827188", "15927050 60 18409163303313008842", "16992727 255 12534809084188645411", "17913733 40 18261115123578485259", "18222031 100 9655569695678719268", "20505436 4 18130785604356008207", "20739085 24 17970638380493698620", "21236236 1 18337105786504734502", "21424621 283 18341895177851570152", "21756936 100 18272369784756368027", "22224240 67 18335141981950010273", "23559900 14 10302940168918117175", "23845131 108 18261394421482147939", "244849 19 17986420886642942350", "2838139 119 17561081397401179880", "350125 39 18117280470066189935", "38570 142 18272097045463510591", "4073 2 18339078311414243952", "4408954 64 15434869047639311458", "4516262 110 18340763737579515949", "484985 159 15430870085115106579", "5104073 3 18188759674307582040", "5385378 56 18262806146460183378", "563151 74 18192452791978705041", "57527295 17 17917699232611632694", "59755656 520 18408602556835124078", "633830 44 18343016653588566286", "7226269 152 18273497870886564704", "7288768 16 18334862705764583491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52169, 10, -2 }, { 145, 10, -1 }, { 403, 10, -2 }, { 143, 10, -2 }, { 1766, 10, -2 }, { 496, 10, -2 }, { 22, 10, -2 }, { -1684, 10, -2 }, { -309, 10, -2 }, { -191, 10, -2 }, { -202, 10, -2 }, { -172, 10, -2 }, { -42, 10, -2 }, { -63, 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 { 1143793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2851, 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, 25, 15, 9, 17, 28, 24, 26, 31, 3, 18, 32, 4, 23, 6, 10, 2, 13, 16, 21, 30, 29, 11, 5, 33, 22, 14, 20, 12, 27, 19, 7, 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 { "36", "1 -0.19", "10 -0.24", "11 0.27", "12 0.27", "13 0.28", "14 0.28", "15 0.48", "16 -0.11", "17 -0.18", "18 0.18", "19 0.57", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.57", "36 0.06", "37 0.15", "38 0.15", "4 0.33", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.49", "6 -0.5", "7 -0.09", "8 -0.2", "9 -0.18" } }, { 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 { 52, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 acceptor", "5 4 7 8 9 10 rings", "6 2 5 11 12 13 14 rings", "6 22 23 24 25 26 27 rings", "6 4 8 16 17 20 21 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 1 } } }