PC-Compounds ::= { { id { id cid 51049633 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 9, 15, 8, 10, 7, 14, 16, 7, 8, 11, 10, 9, 12, 12, 13, 18, 17, 14, 19, 16, 20, 21, 22 }, order { single, single, double, double, single, double, triple, double, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -38005, 10, -4 }, { -20279, 10, -4 }, { -142, 10, -4 }, { 17388, 10, -4 }, { 50849, 10, -4 }, { -1064, 10, -4 }, { 4172, 10, -4 }, { -15601, 10, -4 }, { -24363, 10, -4 }, { -4674, 10, -4 }, { 784, 10, -3 }, { -19229, 10, -4 }, { 21509, 10, -4 }, { 25731, 10, -4 }, { -4371, 10, -3 }, { 39578, 10, -4 }, { -25657, 10, -4 }, { 4342, 10, -4 }, { 28544, 10, -4 }, { -54452, 10, -4 }, { -42393, 10, -4 }, { -39517, 10, -4 } }, y { { 1, 10, -4 }, { -21374, 10, -4 }, { 28087, 10, -4 }, { 7782, 10, -4 }, { 317, 10, -3 }, { -7826, 10, -4 }, { 5, 10, -1 }, { -10057, 10, -4 }, { 1919, 10, -4 }, { 16716, 10, -4 }, { -1854, 10, -3 }, { 14273, 10, -4 }, { -16042, 10, -4 }, { -2844, 10, -4 }, { -738, 10, -4 }, { 471, 10, -4 }, { 23011, 10, -4 }, { -2882, 10, -3 }, { -243, 10, -2 }, { -2497, 10, -4 }, { 866, 10, -3 }, { -9061, 10, -4 } }, z { { -2908, 10, -4 }, { -2005, 10, -4 }, { -729, 10, -4 }, { 15, 10, -3 }, { 1931, 10, -4 }, { -909, 10, -4 }, { -576, 10, -4 }, { -1706, 10, -4 }, { -2134, 10, -4 }, { -1011, 10, -4 }, { -467, 10, -4 }, { -1808, 10, -4 }, { 282, 10, -4 }, { 561, 10, -4 }, { 10013, 10, -4 }, { 1316, 10, -4 }, { -2145, 10, -4 }, { -695, 10, -4 }, { 63, 10, -3 }, { 8899, 10, -4 }, { 15491, 10, -4 }, { 15774, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030AF4A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 421002, 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 { 35562, 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 { "10967382 1 18410854352163931430", "11132069 177 18411975884294567480", "11680986 33 18122901203292778433", "12032990 46 18337116678747226495", "12251169 10 18341618135317609803", "12382932 28 18411698781299444443", "12390115 104 18058183729828404416", "12403814 3 17676203572159191405", "13140716 1 18267027352288509233", "13214271 11 18341046406050498710", "13221675 6 18410575080426328815", "13380535 76 18410292497474987630", "13862211 1 18410287025522985790", "14614273 12 18115861923698445396", "14787075 74 17968668231855917115", "15048467 5 17560805411634643241", "15196674 1 18338516322446826495", "15209294 21 17774451481873982737", "15375462 189 18186796989268140170", "15536298 74 18270962332832727670", "16945 1 18411129221380538679", "17844478 74 18041002804451019397", "193761 8 17833830855959885399", "20510252 161 18199749150296698104", "20588541 1 18413389825845701063", "21029758 11 18342729715809275421", "21029758 27 18187653521922316293", "21267235 1 18410019839928784230", "21501502 16 18123747561105646194", "2334 1 17906451383056293037", "23402539 116 18342728620222940919", "23402655 69 18270668776181293205", "23463225 33 18408322181100846958", "23557571 272 18201449034592492772", "23559900 14 18053092922857808902", "25610 137 18337391547869063596", "2748010 2 18122617516302252797", "3312278 4 18408602569545991594", "34934 24 18410003325953597935", "353137 74 18263638481062580136", "43471831 8 18262233305651169234", "5104073 3 18265331712026863704", "528886 8 18411974775961201890", "53655031 270 18409729551879343450", "537710 114 18335709355276842884", "53812653 166 18343297089462525538", "8809292 202 18260550077465051011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3017, 10, -1 }, { 702, 10, -2 }, { 21, 10, -1 }, { 67, 10, -2 }, { 262, 10, -2 }, { 42, 10, -2 }, { 6, 10, -2 }, { -7, 10, -2 }, { 131, 10, -2 }, { -3, 10, -1 }, { -15, 10, -2 }, { -3, 10, -1 }, { -2, 10, -2 }, { 6, 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 { 660469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1598, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 0.47", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.38", "15 0.28", "16 0.48", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "3 -0.57", "4 -0.62", "5 -0.56", "6 0.09", "7 0.4", "8 0.47", "9 0.09" } }, { 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 { 1, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 4 6 7 11 13 14 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 16, 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 1 } } }