PC-Compounds ::= { { id { id cid 70542142 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15 }, aid2 { 6, 24, 10, 25, 4, 6, 11, 7, 10, 6, 8, 9, 8, 16, 17, 14, 18, 19, 12, 13, 20, 13, 21, 22, 15, 23, 26, 27 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -12664, 10, -4 }, { 31868, 10, -4 }, { 6757, 10, -4 }, { 1229, 10, -3 }, { -15247, 10, -4 }, { -703, 10, -3 }, { 387, 10, -3 }, { -9807, 10, -4 }, { -29916, 10, -4 }, { 26077, 10, -4 }, { 15177, 10, -4 }, { 34293, 10, -4 }, { 28854, 10, -4 }, { -37514, 10, -4 }, { -47006, 10, -4 }, { 7799, 10, -4 }, { -16079, 10, -4 }, { -31644, 10, -4 }, { -34013, 10, -4 }, { 11513, 10, -4 }, { 44968, 10, -4 }, { 35267, 10, -4 }, { -3527, 10, -3 }, { -787, 10, -3 }, { 41413, 10, -4 }, { -52182, 10, -4 }, { -49758, 10, -4 } }, y { { 20852, 10, -4 }, { -20055, 10, -4 }, { 6863, 10, -4 }, { -6157, 10, -4 }, { -2741, 10, -4 }, { 84, 10, -2 }, { -17257, 10, -4 }, { -15544, 10, -4 }, { -1155, 10, -4 }, { -7694, 10, -4 }, { 17962, 10, -4 }, { 3445, 10, -4 }, { 16249, 10, -4 }, { 2283, 10, -4 }, { -5451, 10, -4 }, { -27397, 10, -4 }, { -24322, 10, -4 }, { 6713, 10, -4 }, { -10268, 10, -4 }, { 28181, 10, -4 }, { 229, 10, -3 }, { 24916, 10, -4 }, { 1176, 10, -3 }, { 26892, 10, -4 }, { -19075, 10, -4 }, { -2329, 10, -4 }, { -14962, 10, -4 } }, z { { 3586, 10, -4 }, { -2122, 10, -4 }, { 951, 10, -4 }, { 532, 10, -4 }, { 4876, 10, -4 }, { 3131, 10, -4 }, { 2307, 10, -4 }, { 4465, 10, -4 }, { 7199, 10, -4 }, { -165, 10, -3 }, { -826, 10, -4 }, { -3395, 10, -4 }, { -2983, 10, -4 }, { -534, 10, -3 }, { -1073, 10, -3 }, { 2037, 10, -4 }, { 5783, 10, -4 }, { 14656, 10, -4 }, { 11756, 10, -4 }, { -436, 10, -4 }, { -5075, 10, -4 }, { -4304, 10, -4 }, { -10174, 10, -4 }, { -2299, 10, -4 }, { -3708, 10, -4 }, { -19735, 10, -4 }, { -6309, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434633E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 425873, 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 { 25398, 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 { "10608611 8 18261957461038667937", "10967382 1 18410299133288643616", "11206711 2 18263371286978839885", "11471102 20 18408885148323821238", "11543360 7 16128100060541527689", "12730499 353 17967527936194540079", "13380535 76 18337955692044932874", "13571099 22 18409168817918095783", "13897977 150 18338523065508675009", "14251717 144 18411978065979886727", "14576447 43 18058437880628976703", "14617773 55 17916884425453883305", "14897335 6 18339359781135962890", "14911166 2 18408889542075475582", "14993402 34 18131351938131676799", "15219456 202 18187933918946300395", "16945 1 18338811094958829296", "18186145 218 17967532355119600331", "19422 9 18060140925303081111", "200 152 18202280299304784709", "20201158 50 18409452500523807882", "20645477 70 18409729551906178487", "21029758 11 18341612586162062016", "21501502 16 18340495443414116960", "21501925 9 18337666426287587354", "221490 88 18122061172689430355", "231179 274 17458332066123921085", "2334 1 17978518864013997402", "23402539 116 18343014454559730356", "23402655 69 18412539908237953757", "23493267 7 17386005096053469073", "23559900 14 18410857689996949282", "25 1 18261107478689737359", "2748010 2 18050580830286337186", "3286 77 17274813628077145482", "528886 8 18338516447053599882", "57005193 9 18410288146946923226", "581208 293 18413105086873174056", "69090 78 18341610446978211159", "7364860 26 18342462543416019154", "77492 1 17775294858731587953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 675, 10, -2 }, { 198, 10, -2 }, { 81, 10, -2 }, { 487, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 22, 10, -2 }, { -219, 10, -2 }, { -126, 10, -2 }, { 9, 10, -2 }, { 54, 10, -2 }, { 2, 10, -2 }, { -8, 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 { 64567, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1627, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.53", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.29", "15 -0.3", "16 0.15", "17 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.45", "25 0.45", "26 0.15", "27 0.15", "5 -0.14", "6 0.08", "7 -0.15", "8 -0.15", "9 0.28" } }, { 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 { 2, 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 { "5", "1 1 donor", "1 15 hydrophobe", "1 2 donor", "6 3 4 10 11 12 13 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 15, 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 37 } } }