PC-Compounds ::= { { id { id cid 58817179 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15 }, aid2 { 2, 3, 4, 13, 31, 6, 7, 8, 16, 11, 17, 18, 12, 19, 20, 9, 10, 14, 21, 15, 22, 23, 24, 25, 26, 27, 28, 14, 15, 29, 30 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, 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, 28, 29, 30, 31 }, conformers { { x { { 32838, 10, -4 }, { 37437, 10, -4 }, { 37819, 10, -4 }, { 36356, 10, -4 }, { -27648, 10, -4 }, { -33544, 10, -4 }, { -34004, 10, -4 }, { -12459, 10, -4 }, { -4915, 10, -4 }, { -6071, 10, -4 }, { -28579, 10, -4 }, { -29505, 10, -4 }, { 15401, 10, -4 }, { 9014, 10, -4 }, { 7859, 10, -4 }, { -30632, 10, -4 }, { -31344, 10, -4 }, { -44476, 10, -4 }, { -44918, 10, -4 }, { -31818, 10, -4 }, { -9748, 10, -4 }, { -11753, 10, -4 }, { -30475, 10, -4 }, { -17867, 10, -4 }, { -33809, 10, -4 }, { -18854, 10, -4 }, { -31397, 10, -4 }, { -35041, 10, -4 }, { 14684, 10, -4 }, { 12611, 10, -4 }, { 47169, 10, -4 } }, y { { 9, 10, -2 }, { -14788, 10, -4 }, { 6652, 10, -4 }, { 6775, 10, -4 }, { -215, 10, -4 }, { -12976, 10, -4 }, { 12308, 10, -4 }, { 54, 10, -4 }, { 205, 10, -4 }, { 156, 10, -4 }, { -25845, 10, -4 }, { 25362, 10, -4 }, { 553, 10, -4 }, { 454, 10, -4 }, { 404, 10, -4 }, { -258, 10, -4 }, { -1333, 10, -3 }, { -1269, 10, -3 }, { 11629, 10, -4 }, { 12716, 10, -4 }, { 116, 10, -4 }, { 29, 10, -4 }, { -25786, 10, -4 }, { -27349, 10, -4 }, { -34451, 10, -4 }, { 27247, 10, -4 }, { 2526, 10, -3 }, { 33764, 10, -4 }, { 501, 10, -4 }, { 403, 10, -4 }, { -1631, 10, -3 } }, z { { 669, 10, -4 }, { 836, 10, -4 }, { -11742, 10, -4 }, { 13501, 10, -4 }, { -2224, 10, -4 }, { 4207, 10, -4 }, { 4234, 10, -4 }, { -1497, 10, -4 }, { -13229, 10, -4 }, { 10904, 10, -4 }, { -2283, 10, -4 }, { -2224, 10, -4 }, { -162, 10, -4 }, { -12562, 10, -4 }, { 11571, 10, -4 }, { -12803, 10, -4 }, { 14945, 10, -4 }, { 3291, 10, -4 }, { 3316, 10, -4 }, { 14973, 10, -4 }, { -22961, 10, -4 }, { 20161, 10, -4 }, { -13064, 10, -4 }, { -648, 10, -4 }, { 2013, 10, -4 }, { -584, 10, -4 }, { -13005, 10, -4 }, { 2092, 10, -4 }, { -21828, 10, -4 }, { 2134, 10, -3 }, { 1267, 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 "03817A9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 231049, 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 { 35577, 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 { "11132069 177 17822283565886260260", "11543360 7 18336836397850396140", "11769659 78 18408881866953463450", "12138202 97 18200872881830222333", "12173636 292 18338227177006704469", "124424 183 17774715364231852337", "12500047 106 18339921507092296127", "12932764 1 17847056709711059214", "13296908 3 17632858641922468514", "13296909 8 18335416872631170925", "13581323 91 18336269032544169279", "13583140 156 18131339817691717402", "13675066 3 17917423212306295114", "13760787 19 18410863152631120230", "13760787 5 15482676783871954544", "14289901 80 18337112362236327608", "15309172 13 16225767397925144081", "15653759 3 18130787888624338715", "16945 1 18340484564377675911", "1741750 31 18268150855857120017", "17844478 74 17632019744615227009", "18186145 218 17704357671268843600", "18534176 82 18202565060248143785", "19026448 4 18272650147336458120", "19026448 5 18260551129974339092", "19422 9 18187366532170388350", "200 152 16660909075940708387", "20281475 54 18113615677462226130", "20645477 56 18340493270619575057", "20645477 70 16558753373690138500", "21061003 4 16773245097024908563", "21339142 149 18114185263187300745", "22094290 60 18411703218211391335", "22112679 90 17895487993849733085", "23402539 116 17095511912244933206", "23493267 7 18059581243471703619", "23557571 272 18201452375781786221", "23559900 14 18272650100550909786", "2748010 2 15624563162956962456", "3286 77 18188477095007538424", "633830 44 16878231878734968034", "77492 1 17676207987269487733" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29493, 10, -2 }, { 726, 10, -2 }, { 19, 10, -1 }, { 121, 10, -2 }, { 398, 10, -2 }, { 21, 10, -2 }, { 4, 10, -2 }, { 3, 10, -2 }, { -45, 10, -2 }, { -265, 10, -2 }, { 1, 10, -1 }, { 6, 10, -1 }, { -12, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 584853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1771, 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, 6, 4, 5, 2, 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 { "16", "1 1.49", "10 -0.15", "13 -0.01", "14 -0.15", "15 -0.15", "2 -0.68", "21 0.15", "22 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.5", "4 -0.65", "5 0.14", "8 -0.14", "9 -0.15" } }, { 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 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 8 9 10 13 14 15 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 1 } } }