PC-Compounds ::= { { id { id cid 59748399 }, 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 }, element { o, o, o, o, n, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 12, 11, 29, 13, 33, 17, 35, 9, 14, 16, 15, 16, 14, 19, 30, 18, 19, 10, 20, 11, 21, 22, 12, 23, 13, 24, 25, 26, 15, 17, 27, 18, 28, 31, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 5, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 18, below 28, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -23297, 10, -4 }, { -36041, 10, -4 }, { -47891, 10, -4 }, { 41718, 10, -4 }, { 212, 10, -4 }, { 13836, 10, -4 }, { 15632, 10, -4 }, { 39925, 10, -4 }, { -12727, 10, -4 }, { -17696, 10, -4 }, { -32675, 10, -4 }, { -34856, 10, -4 }, { -47389, 10, -4 }, { 12903, 10, -4 }, { 2118, 10, -3 }, { 1287, 10, -4 }, { 36006, 10, -4 }, { 41529, 10, -4 }, { 28345, 10, -4 }, { -10986, 10, -4 }, { -13275, 10, -4 }, { -15171, 10, -4 }, { -38377, 10, -4 }, { -34668, 10, -4 }, { -47257, 10, -4 }, { -56372, 10, -4 }, { -7327, 10, -4 }, { 39409, 10, -4 }, { -33875, 10, -4 }, { 805, 10, -3 }, { 5233, 10, -3 }, { 37264, 10, -4 }, { -56008, 10, -4 }, { 27993, 10, -4 }, { 38609, 10, -4 } }, y { { 4417, 10, -4 }, { -21549, 10, -4 }, { 15953, 10, -4 }, { 5811, 10, -4 }, { 3621, 10, -4 }, { 20846, 10, -4 }, { -13947, 10, -4 }, { -13907, 10, -4 }, { -3995, 10, -4 }, { -9865, 10, -4 }, { -10085, 10, -4 }, { 2846, 10, -4 }, { 3405, 10, -4 }, { -1113, 10, -4 }, { 9604, 10, -4 }, { 16908, 10, -4 }, { 9616, 10, -4 }, { 503, 10, -4 }, { -19066, 10, -4 }, { -11733, 10, -4 }, { -1969, 10, -3 }, { -3249, 10, -4 }, { -10391, 10, -4 }, { 11411, 10, -4 }, { -4329, 10, -4 }, { 225, 10, -3 }, { 23186, 10, -4 }, { 19832, 10, -4 }, { -29392, 10, -4 }, { -20727, 10, -4 }, { 2266, 10, -4 }, { 3081, 10, -4 }, { 1605, 10, -3 }, { -30063, 10, -4 }, { 12142, 10, -4 } }, z { { 5763, 10, -4 }, { -2719, 10, -4 }, { 12444, 10, -4 }, { -13468, 10, -4 }, { -651, 10, -4 }, { -4312, 10, -4 }, { 3905, 10, -4 }, { 7647, 10, -4 }, { 718, 10, -4 }, { -12482, 10, -4 }, { -10435, 10, -4 }, { -2688, 10, -4 }, { 5847, 10, -4 }, { 946, 10, -4 }, { -1385, 10, -4 }, { -3782, 10, -4 }, { -97, 10, -3 }, { 1004, 10, -3 }, { 5581, 10, -4 }, { 8271, 10, -4 }, { -14403, 10, -4 }, { -20857, 10, -4 }, { -19764, 10, -4 }, { -955, 10, -3 }, { 13594, 10, -4 }, { -293, 10, -4 }, { -5613, 10, -4 }, { 1129, 10, -4 }, { -8044, 10, -4 }, { 4037, 10, -4 }, { 10789, 10, -4 }, { 19817, 10, -4 }, { 17798, 10, -4 }, { 4767, 10, -4 }, { -20165, 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 "038FB02F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 391393, 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 { 66017, 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 { "10062212 137 18271518780057833407", "10616163 171 18268711786843927687", "11089746 13 17703778206881599081", "11471102 20 18259697913298925780", "11578080 2 17913171430485171729", "12107183 9 17979919311410617395", "12236239 1 18272369775892042480", "12251169 10 18411982451526468301", "12500047 106 16630520748018566943", "12553582 1 18408037412100699596", "12670546 56 18202273728147441457", "13167823 11 18341611555201125303", "13675066 3 18187081732989366793", "13760787 19 18411984680197893559", "13760787 5 18040714779464585588", "14004511 7 18272087206141847837", "14178342 30 18195228134830091530", "14251717 144 18334002917773421386", "14576447 43 18266450095561979454", "15375462 189 18334852805569274426", "15442244 35 18410853222671922081", "16945 1 18261108621335758444", "1813 80 17531251612726909324", "18186145 218 18336542819423957772", "19026448 4 16487257698655237700", "19050596 39 18411975858371977938", "19078846 21 18343300366206262424", "19422 9 18410852200543643207", "200 152 18269542996591784383", "20281475 54 18334571360625731742", "20645477 70 18114453492179415094", "21267235 1 18335988571348617058", "21421861 104 17896876543738588914", "2255824 54 18191022511660210012", "23557571 272 15626225758262180493", "23559900 14 16630533929563491308", "23598291 2 18411973655264940079", "474 4 18119526785017357564", "5104073 3 18410851096483652947", "5281201 14 16588021299273963750", "573450 72 18131343116348010843", "58051976 100 18340487863276510821", "633830 44 18339929332712821884", "7495541 125 15140690188910785436", "84936 182 17911516811450946888", "9981440 41 17330262282992487473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34761, 10, -2 }, { 957, 10, -2 }, { 191, 10, -2 }, { 105, 10, -2 }, { 342, 10, -2 }, { 2, 10, -1 }, { -9, 10, -2 }, { 16, 10, -2 }, { 179, 10, -2 }, { -14, 10, -2 }, { 2, 10, -2 }, { 15, 10, -2 }, { -1, 10, -2 }, { -153, 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 { 741298, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 191, 10, 0 } } } } }, 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, 64, 50, 26, 61, 7, 4, 49, 62, 29, 69, 10, 33, 16, 46, 41, 32, 35, 59, 48, 22, 45, 2, 52, 63, 40, 56, 68, 37, 65, 15, 27, 47, 19, 43, 30, 39, 24, 57, 8, 13, 54, 67, 23, 3, 14, 44, 25, 34, 5, 18, 9, 28, 6, 58, 38, 66, 20, 60, 42, 21, 17, 55, 51, 12, 11, 31, 53, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.04", "17 0.46", "18 0.25", "19 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "34 0.06", "35 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.53", "8 -0.7", "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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 5 6 16 cation", "3 7 8 19 cation", "5 1 9 10 11 12 rings", "5 5 6 14 15 16 rings", "7 7 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }