PC-Compounds ::= { { id { id cid 5281953 }, 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 }, element { o, o, o, o, o, o, o, o, 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, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 20, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 12, 13, 30, 19, 24, 20, 25, 17, 31, 14, 21, 32, 22, 33, 10, 13, 15, 16, 12, 14, 17, 18, 14, 20, 26, 19, 27, 23, 22, 28, 21, 21, 23, 29, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, double, 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 }, conformers { { x { { -9315, 10, -4 }, { 1844, 10, -4 }, { 39938, 10, -4 }, { 40124, 10, -4 }, { -498, 10, -2 }, { -2589, 10, -3 }, { 53657, 10, -4 }, { -51987, 10, -4 }, { -1455, 10, -4 }, { 12981, 10, -4 }, { -29228, 10, -4 }, { -22948, 10, -4 }, { -6256, 10, -4 }, { -20942, 10, -4 }, { 19864, 10, -4 }, { 1977, 10, -3 }, { -43173, 10, -4 }, { -30585, 10, -4 }, { 33431, 10, -4 }, { 33525, 10, -4 }, { 40308, 10, -4 }, { -44511, 10, -4 }, { -5079, 10, -3 }, { 45611, 10, -4 }, { 4583, 10, -3 }, { 14641, 10, -4 }, { 14474, 10, -4 }, { -25716, 10, -4 }, { -61646, 10, -4 }, { 11167, 10, -4 }, { -43527, 10, -4 }, { 56649, 10, -4 }, { -61409, 10, -4 }, { 37799, 10, -4 }, { 50507, 10, -4 }, { 53094, 10, -4 }, { 51075, 10, -4 }, { 5302, 10, -3 }, { 37983, 10, -4 } }, y { { 8876, 10, -4 }, { -26241, 10, -4 }, { 683, 10, -3 }, { 5202, 10, -4 }, { -17759, 10, -4 }, { -28338, 10, -4 }, { 8843, 10, -4 }, { 29658, 10, -4 }, { -2539, 10, -4 }, { 422, 10, -4 }, { -5, 10, -1 }, { 7431, 10, -4 }, { -15103, 10, -4 }, { -1715, 10, -3 }, { 143, 10, -3 }, { 2242, 10, -4 }, { -5862, 10, -4 }, { 19103, 10, -4 }, { 5068, 10, -4 }, { 4252, 10, -4 }, { 6071, 10, -4 }, { 18284, 10, -4 }, { 5825, 10, -4 }, { -4765, 10, -4 }, { -6781, 10, -4 }, { 4, 10, -3 }, { 1489, 10, -4 }, { 2882, 10, -3 }, { 517, 10, -3 }, { -23543, 10, -4 }, { -25148, 10, -4 }, { 9579, 10, -4 }, { 27242, 10, -4 }, { -12053, 10, -4 }, { -1723, 10, -4 }, { -9293, 10, -4 }, { -4321, 10, -4 }, { -11065, 10, -4 }, { -14075, 10, -4 } }, z { { -212, 10, -4 }, { 844, 10, -4 }, { 23774, 10, -4 }, { -2409, 10, -3 }, { 409, 10, -4 }, { 755, 10, -4 }, { -198, 10, -4 }, { -751, 10, -4 }, { -4, 10, -3 }, { -73, 10, -4 }, { 104, 10, -4 }, { -197, 10, -4 }, { 348, 10, -4 }, { 426, 10, -4 }, { -12167, 10, -4 }, { 11979, 10, -4 }, { 117, 10, -4 }, { -481, 10, -4 }, { 11936, 10, -4 }, { -12211, 10, -4 }, { -158, 10, -4 }, { -47, 10, -3 }, { -174, 10, -4 }, { 2984, 10, -3 }, { -2931, 10, -3 }, { -2161, 10, -3 }, { 21452, 10, -4 }, { -712, 10, -4 }, { -165, 10, -4 }, { 773, 10, -4 }, { 551, 10, -4 }, { -9423, 10, -4 }, { -7, 10, -2 }, { 32222, 10, -4 }, { 39131, 10, -4 }, { 23258, 10, -4 }, { -38584, 10, -4 }, { -22254, 10, -4 }, { -31556, 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 "005098A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962587, 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 { 55851, 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 18270382958987514802", "10411042 1 17833833055764843595", "10498660 4 18411704249062123333", "10670039 82 18261683583748393348", "10912923 1 17530965795664985913", "11552529 35 16662071324477505491", "11796584 16 18342184341416047614", "12107183 9 17754438080656240632", "12236239 1 17748823042551121504", "12390115 104 18270977730696737369", "12403259 415 17988928881060076249", "12422481 6 17679005028749315240", "12616971 3 17240480278183507537", "12730499 353 16702022028175672684", "12788726 201 17462299236915826147", "13140716 1 18048598415823579163", "13544592 145 17988653986168539654", "13631057 29 16011871863427678475", "14294032 229 18262525785099204405", "14386348 63 17775292698331395902", "15131766 46 16299244573338801735", "15238133 3 18261108530703959288", "15842332 3 17531525490059713530", "15880784 105 15140679207101299177", "16752209 62 18336831990924176727", "17349148 13 18187076282533404327", "173720 79 18186791466525616707", "18186145 218 17918001563505881963", "20645477 70 16630538318993473702", "21033648 29 17775280573275040968", "21033650 10 18264226767376545608", "21065201 7 18342463672344013342", "22122407 14 16081092567527380077", "22182313 1 17846502564256101790", "22393880 68 17989490697311307455", "23366157 5 17824824438711744979", "23557571 272 18201722885406140776", "23559900 14 18202009815550279004", "3298306 158 18059303062598474118", "341906 21 18411414020688609168", "34797466 226 18202289138406002589", "350125 39 18048317739008944413", "38570 142 16661518188972585958", "469060 322 18337409218224246385", "495365 180 17632573825714747118", "5104073 3 18265896848893988267", "5281201 14 17418382389007644456", "573450 72 18187918495544576315", "7064713 232 18335132047443001069", "77492 1 17603863446672274754", "9981440 41 18335976485801484611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46753, 10, -2 }, { 1239, 10, -2 }, { 218, 10, -2 }, { 197, 10, -2 }, { 129, 10, -2 }, { 55, 10, -2 }, { 4, 10, -2 }, { -393, 10, -2 }, { -23, 10, -2 }, { 367, 10, -2 }, { 2, 10, -2 }, { -562, 10, -2 }, { 1, 10, -1 }, { 51, 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 { 1034191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2506, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 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 { "33", "1 -0.16", "10 0.03", "11 0.09", "12 0.08", "13 0.09", "14 0.47", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.53", "20 0.08", "21 0.08", "22 0.08", "23 -0.15", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.45", "31 0.45", "32 0.45", "33 0.45", "4 -0.36", "5 -0.53", "6 -0.57", "7 -0.53", "8 -0.53", "9 0.05" } }, { 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 { 3, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 1 9 11 12 13 14 rings", "6 10 15 16 19 20 21 rings", "6 11 12 17 18 22 23 rings" } } }, count { heavy-atom 25, 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 126 } } }