PC-Compounds ::= { { id { id cid 16667397 }, 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 }, element { o, o, o, o, n, n, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 10, 18, 22, 20, 6, 9, 10, 14, 24, 8, 9, 11, 10, 12, 15, 25, 16, 26, 14, 17, 19, 27, 16, 28, 29, 18, 30, 20, 21, 31, 21, 32, 23, 33, 34, 35, 36, 37 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 17, lbottom 19, right 14, rtop 27, rbottom 6, parity opposite, 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 }, conformers { { x { { 21313, 10, -4 }, { 23275, 10, -4 }, { -502, 10, -2 }, { -57289, 10, -4 }, { 18665, 10, -4 }, { 5836, 10, -4 }, { 38441, 10, -4 }, { 3903, 10, -3 }, { 25088, 10, -4 }, { 26066, 10, -4 }, { 49188, 10, -4 }, { 50392, 10, -4 }, { -17703, 10, -4 }, { -47, 10, -2 }, { 60805, 10, -4 }, { 61399, 10, -4 }, { -2765, 10, -3 }, { -40748, 10, -4 }, { -22011, 10, -4 }, { -45368, 10, -4 }, { -35007, 10, -4 }, { -54232, 10, -4 }, { -64589, 10, -4 }, { 4459, 10, -4 }, { 48746, 10, -4 }, { 50865, 10, -4 }, { -1522, 10, -4 }, { 69527, 10, -4 }, { 70571, 10, -4 }, { -24295, 10, -4 }, { -14807, 10, -4 }, { -38323, 10, -4 }, { -45659, 10, -4 }, { -58597, 10, -4 }, { -73274, 10, -4 }, { -60496, 10, -4 }, { -67935, 10, -4 } }, y { { 7974, 10, -4 }, { -15481, 10, -4 }, { 9943, 10, -4 }, { -13553, 10, -4 }, { -4926, 10, -4 }, { -9014, 10, -4 }, { 5006, 10, -4 }, { -2036, 10, -4 }, { 313, 10, -3 }, { -8564, 10, -4 }, { 12227, 10, -4 }, { -2179, 10, -4 }, { -4713, 10, -4 }, { -1841, 10, -4 }, { 12204, 10, -4 }, { 508, 10, -3 }, { 4217, 10, -4 }, { 1514, 10, -4 }, { -16782, 10, -4 }, { -10836, 10, -4 }, { -1981, 10, -3 }, { 19715, 10, -4 }, { 28725, 10, -4 }, { -17688, 10, -4 }, { 17707, 10, -4 }, { -7644, 10, -4 }, { 7202, 10, -4 }, { 17758, 10, -4 }, { 5253, 10, -4 }, { 13194, 10, -4 }, { -23603, 10, -4 }, { -2878, 10, -3 }, { 258, 10, -2 }, { 14947, 10, -4 }, { 22909, 10, -4 }, { 33606, 10, -4 }, { 36421, 10, -4 } }, z { { -22046, 10, -4 }, { 18001, 10, -4 }, { 967, 10, -3 }, { -3775, 10, -4 }, { -2532, 10, -4 }, { -4297, 10, -4 }, { -5767, 10, -4 }, { 6248, 10, -4 }, { -11557, 10, -4 }, { 8405, 10, -4 }, { -10518, 10, -4 }, { 14066, 10, -4 }, { -574, 10, -4 }, { 449, 10, -4 }, { -2741, 10, -4 }, { 9419, 10, -4 }, { 5168, 10, -4 }, { 4242, 10, -4 }, { -7439, 10, -4 }, { -2771, 10, -4 }, { -856, 10, -3 }, { 263, 10, -4 }, { 6645, 10, -4 }, { -9313, 10, -4 }, { -19855, 10, -4 }, { 2341, 10, -3 }, { 5593, 10, -4 }, { -6093, 10, -4 }, { 15251, 10, -4 }, { 10286, 10, -4 }, { -11806, 10, -4 }, { -13659, 10, -4 }, { -2876, 10, -4 }, { -86, 10, -2 }, { 9909, 10, -4 }, { 15552, 10, -4 }, { -369, 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 "00FE530500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 653552, 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 { 40696, 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 { "10 15 18410582760861693073", "10498660 4 17846503616681156681", "10688039 33 15719663312694084350", "10912923 1 18187078489988365018", "12107183 9 17831008036044331722", "12236239 1 18335417976332199442", "12596602 18 18408323297850379624", "12616971 3 17894915139348136604", "12730499 353 15913335718969504798", "13073987 5 18410856551625348771", "13167372 99 18335420149596389096", "14251764 18 18186523207321700229", "14341114 176 15791733010002625004", "14341114 328 18260264174588022018", "14849402 71 17750805530994799444", "15238133 3 18408890633271715564", "15348495 7 15140973884480890861", "15788980 27 14634864275520922314", "16079462 125 17203603791863821632", "17980427 23 18334579057618771941", "19489759 90 18202282537188727663", "200 152 17749096829167406262", "20281389 69 18343864420050506273", "20511986 3 18334846221442776105", "21033648 29 15985097509518851099", "21033650 10 18198088943947747316", "21065198 48 18335134284957419147", "21623969 137 16153425051908487418", "221357 26 14261636110081709410", "23081809 10 18334290985414005810", "23557571 272 17703800248632383612", "23559900 14 17703243822818792014", "23569914 152 14758752598547925277", "26918003 58 16298102107442410250", "300161 21 18412260614904000219", "312425 54 16008758978912272169", "3472631 163 18272371975010704837", "34797466 226 17417540244995082796", "3633792 109 17604412047668078799", "465052 167 14273449276581043536", "5104073 3 17313386798514606152", "542803 24 18408041831490119686", "5758199 1 17968376853607709760", "6327066 14 18267863883871201981", "9849439 229 17697330516932729465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43989, 10, -2 }, { 1721, 10, -2 }, { 199, 10, -2 }, { 133, 10, -2 }, { 37, 10, -1 }, { 7, 10, -1 }, { 11, 10, -2 }, { 885, 10, -2 }, { -237, 10, -2 }, { 424, 10, -2 }, { 1, 10, -2 }, { -158, 10, -2 }, { -1, 10, -2 }, { -195, 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 { 962696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2384, 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, 22, 21, 14, 19, 7, 16, 15, 6, 10, 5, 13, 20, 17, 11, 2, 8, 12, 18, 9, 3, 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 { "30", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "14 -0.05", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 0.54", "21 -0.14", "22 0.28", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.1", "6 -0.52", "7 0.09", "8 0.09", "9 0.54" } }, { 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 { 42, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 13 17 18 19 20 21 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 23, 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 3 } } }