PC-Compounds ::= { { id { id cid 54092187 }, 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 }, element { n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 22, 18, 23, 5, 20, 6, 20, 6, 38, 8, 12, 13, 10, 16, 11, 14, 15, 17, 20, 18, 25, 26, 14, 27, 15, 28, 29, 30, 19, 31, 21, 32, 21, 33, 34, 24, 35, 24, 36, 37 }, order { single, double, double, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { -40543, 10, -4 }, { -43838, 10, -4 }, { 22857, 10, -4 }, { 12732, 10, -4 }, { 12934, 10, -4 }, { 6654, 10, -4 }, { 1202, 10, -3 }, { 26198, 10, -4 }, { -15314, 10, -4 }, { 31124, 10, -4 }, { -29924, 10, -4 }, { 5939, 10, -4 }, { 4432, 10, -4 }, { -7727, 10, -4 }, { -9234, 10, -4 }, { 3501, 10, -3 }, { 44863, 10, -4 }, { -38707, 10, -4 }, { 48749, 10, -4 }, { 22353, 10, -4 }, { 53677, 10, -4 }, { -48402, 10, -4 }, { -51597, 10, -4 }, { -54255, 10, -4 }, { -32611, 10, -4 }, { -32372, 10, -4 }, { 11705, 10, -4 }, { 9015, 10, -4 }, { -12336, 10, -4 }, { -15007, 10, -4 }, { 31363, 10, -4 }, { 48915, 10, -4 }, { 55612, 10, -4 }, { 64374, 10, -4 }, { -49915, 10, -4 }, { -55758, 10, -4 }, { -60517, 10, -4 }, { 10328, 10, -4 } }, y { { 3316, 10, -4 }, { 165, 10, -3 }, { -24952, 10, -4 }, { -18433, 10, -4 }, { -33046, 10, -4 }, { -29572, 10, -4 }, { 11281, 10, -4 }, { 8502, 10, -4 }, { 16631, 10, -4 }, { -4547, 10, -4 }, { 19494, 10, -4 }, { 12905, 10, -4 }, { 12331, 10, -4 }, { 1558, 10, -3 }, { 15007, 10, -4 }, { 19285, 10, -4 }, { -6814, 10, -4 }, { 7317, 10, -4 }, { 17018, 10, -4 }, { -15943, 10, -4 }, { 3969, 10, -4 }, { -755, 10, -3 }, { -9165, 10, -4 }, { -14265, 10, -4 }, { 2707, 10, -3 }, { 24066, 10, -4 }, { 12106, 10, -4 }, { 11105, 10, -4 }, { 16799, 10, -4 }, { 15842, 10, -4 }, { 29532, 10, -4 }, { -16907, 10, -4 }, { 25412, 10, -4 }, { 2206, 10, -4 }, { -10823, 10, -4 }, { -13776, 10, -4 }, { -22961, 10, -4 }, { -41319, 10, -4 } }, z { { 11944, 10, -4 }, { -11871, 10, -4 }, { -1026, 10, -3 }, { 8917, 10, -4 }, { -6299, 10, -4 }, { 502, 10, -3 }, { -421, 10, -4 }, { 398, 10, -4 }, { -2003, 10, -4 }, { 4, 10, -2 }, { -2848, 10, -4 }, { -1287, 10, -3 }, { 11235, 10, -4 }, { -13661, 10, -4 }, { 10446, 10, -4 }, { 1202, 10, -4 }, { 1209, 10, -4 }, { -784, 10, -4 }, { 2012, 10, -4 }, { -415, 10, -4 }, { 2015, 10, -4 }, { 13418, 10, -4 }, { -9666, 10, -4 }, { 2878, 10, -4 }, { 4634, 10, -4 }, { -12525, 10, -4 }, { -22056, 10, -4 }, { 21021, 10, -4 }, { -23428, 10, -4 }, { 19616, 10, -4 }, { 1215, 10, -4 }, { 126, 10, -3 }, { 2642, 10, -4 }, { 2652, 10, -4 }, { 23649, 10, -4 }, { -1856, 10, -3 }, { 4353, 10, -4 }, { -11559, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0339619B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 670488, 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 { 35523, 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 { "10074138 170 17903330930776727306", "108634 29 18188221969181039474", "11135609 12 17895771719811267699", "11421498 54 17275112699598106698", "11488393 25 17986121708096146766", "11961588 58 17750257918716816380", "12166972 35 11602827912742683525", "12596602 18 16917066702653424963", "12633257 1 16773800359345552893", "13402501 40 18261679280808561875", "13544653 18 18410578383704858141", "13583140 156 18131059403746801025", "13911882 115 18411147930253169034", "14341114 328 17846223253990485169", "14787075 74 18202001066222141272", "14844126 61 15954982629506897474", "14863182 85 18335997431575829798", "15183329 4 8214151754328159728", "15238133 3 10735874006574384336", "15537594 2 18060136570359360607", "16114785 44 14894362549060938169", "17138139 8 17771601706516897039", "17349148 13 17894640252740975209", "20028762 73 18201152175001360046", "21033650 10 15286480899505422477", "21197605 99 18267027347741003227", "21344244 181 17702964607691439006", "21521721 280 18271246152666526960", "21623969 137 18336837476072096315", "21673915 165 18411699906791794591", "22079108 93 18201711916751068880", "221490 88 18266744571605018454", "22393880 68 18116714006513054886", "23402539 116 17095238103305291716", "23559900 14 18124307199570781984", "3737641 26 18200884963199108223", "4258327 124 17971201563557742852", "4280585 95 17546161909818828726", "4340502 62 18343016740063009296", "46194498 28 17459187542564023501", "463206 1 18267022946216981387", "474229 33 18409728491138446416", "5104073 3 18339919312343383872", "6913067 236 18187070759305863940", "9709674 26 18263649476337042073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46402, 10, -2 }, { 1166, 10, -2 }, { 292, 10, -2 }, { 117, 10, -2 }, { 715, 10, -2 }, { 223, 10, -2 }, { -4, 10, -2 }, { 111, 10, -2 }, { 81, 10, -2 }, { -124, 10, -2 }, { -31, 10, -2 }, { 91, 10, -2 }, { -8, 10, -2 }, { 49, 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 { 1033301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2428, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 3, 6, 10, 7, 8, 2, 5, 9, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.62", "10 0.05", "11 0.29", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.48", "19 -0.15", "2 -0.62", "20 0.46", "21 -0.15", "22 0.16", "23 0.16", "24 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.71", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.27", "4 -0.23", "5 0.57", "6 -0.42", "9 -0.14" } }, { 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 { 4, 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", "3 1 2 18 cation", "3 3 4 20 cation", "5 3 4 5 6 20 rings", "6 1 2 18 22 23 24 rings", "6 7 9 12 13 14 15 rings", "6 8 10 16 17 19 21 rings" } } }, count { heavy-atom 24, 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 2 } } }