PC-Compounds ::= { { id { id cid 145659 }, 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 { o, o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 9, 10, 11, 23, 14, 24, 17, 25, 12, 20, 26, 21, 27, 9, 11, 12, 15, 13, 16, 14, 16, 18, 19, 17, 17, 28, 29, 20, 30, 22, 31, 21, 22, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 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 { { 891, 10, -4 }, { -40052, 10, -4 }, { -54257, 10, -4 }, { -41168, 10, -4 }, { -16426, 10, -4 }, { 5134, 10, -3 }, { 64028, 10, -4 }, { -1934, 10, -3 }, { -12772, 10, -4 }, { 8476, 10, -4 }, { -33288, 10, -4 }, { -11328, 10, -4 }, { 23041, 10, -4 }, { -40629, 10, -4 }, { -20137, 10, -4 }, { 3326, 10, -4 }, { -34071, 10, -4 }, { 30473, 10, -4 }, { 29454, 10, -4 }, { 44229, 10, -4 }, { 50596, 10, -4 }, { 43208, 10, -4 }, { -42805, 10, -4 }, { -61166, 10, -4 }, { -44081, 10, -4 }, { 52698, 10, -4 }, { 6976, 10, -3 }, { -15043, 10, -4 }, { 95, 10, -2 }, { 25583, 10, -4 }, { 2382, 10, -3 }, { 47476, 10, -4 }, { -46079, 10, -4 }, { -50868, 10, -4 }, { -33924, 10, -4 }, { -58998, 10, -4 }, { -71902, 10, -4 }, { -58424, 10, -4 }, { -34828, 10, -4 }, { -50054, 10, -4 }, { -4985, 10, -3 }, { 42883, 10, -4 }, { 57846, 10, -4 }, { 58667, 10, -4 }, { 65814, 10, -4 }, { 68716, 10, -4 }, { 80492, 10, -4 } }, y { { 5752, 10, -4 }, { -19606, 10, -4 }, { 3541, 10, -4 }, { 27592, 10, -4 }, { -30692, 10, -4 }, { 3842, 10, -4 }, { 2833, 10, -4 }, { -7444, 10, -4 }, { 47, 10, -2 }, { -577, 10, -3 }, { -7919, 10, -4 }, { -19699, 10, -4 }, { -3513, 10, -4 }, { 387, 10, -3 }, { 1647, 10, -3 }, { -18034, 10, -4 }, { 16038, 10, -4 }, { -863, 10, -4 }, { -4008, 10, -4 }, { 1278, 10, -4 }, { 774, 10, -4 }, { -1867, 10, -4 }, { -23402, 10, -4 }, { 1642, 10, -4 }, { 34826, 10, -4 }, { 17509, 10, -4 }, { 2148, 10, -4 }, { 25955, 10, -4 }, { -26893, 10, -4 }, { -453, 10, -4 }, { -6047, 10, -4 }, { -2406, 10, -4 }, { -33834, 10, -4 }, { -17209, 10, -4 }, { -22502, 10, -4 }, { 9826, 10, -4 }, { 1575, 10, -4 }, { -7939, 10, -4 }, { 38014, 10, -4 }, { 28723, 10, -4 }, { 43713, 10, -4 }, { 21914, 10, -4 }, { 23215, 10, -4 }, { 17916, 10, -4 }, { 9982, 10, -4 }, { -7851, 10, -4 }, { 403, 10, -3 } }, z { { -2791, 10, -4 }, { 2228, 10, -4 }, { -469, 10, -4 }, { -4269, 10, -4 }, { 2851, 10, -4 }, { 19692, 10, -4 }, { -5018, 10, -4 }, { -221, 10, -4 }, { -2141, 10, -4 }, { -1391, 10, -4 }, { 354, 10, -4 }, { 1172, 10, -4 }, { -2303, 10, -4 }, { -1008, 10, -4 }, { -3502, 10, -4 }, { 433, 10, -4 }, { -2932, 10, -4 }, { 9226, 10, -4 }, { -14707, 10, -4 }, { 8359, 10, -4 }, { -4043, 10, -4 }, { -15575, 10, -4 }, { 15694, 10, -4 }, { -12791, 10, -4 }, { 7671, 10, -4 }, { 23538, 10, -4 }, { -1806, 10, -3 }, { -5009, 10, -4 }, { 1419, 10, -4 }, { 18937, 10, -4 }, { -23783, 10, -4 }, { -2553, 10, -3 }, { 15711, 10, -4 }, { 19743, 10, -4 }, { 22033, 10, -4 }, { -19728, 10, -4 }, { -1072, 10, -3 }, { -17318, 10, -4 }, { 12574, 10, -4 }, { 14518, 10, -4 }, { 4971, 10, -4 }, { 2556, 10, -3 }, { 15744, 10, -4 }, { 3269, 10, -3 }, { -24619, 10, -4 }, { -22407, 10, -4 }, { -16965, 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 "000238FB0000000B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1345803, 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 { 50806, 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 { "10319926 262 18339066152129948426", "10411042 1 17904210570271085347", "10670039 82 18335988562869654084", "10912923 1 17312820494212591272", "11315181 36 18041006162973143716", "12107183 9 17826503367360631034", "12166972 35 13686294678159461474", "12236239 1 17385725829069749854", "12390115 104 18270970033598313241", "12403259 415 18131071550119165594", "12596602 18 16805605888651260864", "12616971 3 16370719331434706258", "12788726 201 17606131820459671570", "13140716 1 18047759488072057251", "13402501 40 18130496505264162696", "13533116 47 18341890732750601878", "13540713 5 18051119299870423247", "13782708 43 17989211456092364366", "14341114 328 17458343026859309674", "14739800 52 18268128912325444704", "15131766 46 16009890500693701654", "17844677 252 17346884437930156528", "18681886 176 18188218710312938700", "19377110 9 17530690913151851648", "20511986 3 17385990802080242311", "20645477 70 16702308914832451326", "21033648 29 18060411422464871696", "21792961 116 17845671283249793942", "22122407 14 15936422112814774357", "22182313 1 18269014041120368799", "23557571 272 18341905108000113622", "23559900 14 18341341020065326222", "23569914 152 16192568503571621908", "2916195 48 18130496479209301168", "34797466 226 17346595296172857388", "4015057 19 16415477190259153354", "469060 322 18190483673816323107", "5104073 3 18336542707617717099", "5265222 85 18268723860877601438", "5283173 99 18272652324848317880", "7808743 9 18262805064155233636", "90127 26 18060698386098621608", "9981440 41 18261672576533424571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51456, 10, -2 }, { 1595, 10, -2 }, { 262, 10, -2 }, { 153, 10, -2 }, { 1275, 10, -2 }, { 7, 10, -1 }, { 41, 10, -2 }, { 513, 10, -2 }, { -155, 10, -2 }, { -497, 10, -2 }, { 95, 10, -2 }, { 253, 10, -2 }, { 28, 10, -2 }, { 173, 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 { 1116895, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2823, 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 { 11, 1, 6, 9, 4, 13, 10, 14, 12, 5, 8, 2, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.16", "10 0.05", "11 0.08", "12 0.47", "13 0.03", "14 0.08", "15 -0.15", "16 -0.14", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.36", "5 -0.57", "6 -0.36", "7 -0.36", "8 0.09", "9 0.08" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 1 8 9 10 12 16 rings", "6 13 18 19 20 21 22 rings", "6 8 9 11 14 15 17 rings" } } }, count { heavy-atom 27, 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 } } }