PC-Compounds ::= { { id { id cid 63083973 }, 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, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 11, 20, 5, 6, 23, 8, 12, 32, 8, 13, 7, 9, 21, 8, 10, 22, 11, 24, 25, 26, 27, 28, 29, 30, 31, 14, 13, 15, 16, 19, 33, 17, 34, 18, 35, 18, 36, 37, 20, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 8, bottom 10, below 22, parity any, 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, 36, 37, 38, 39 }, conformers { { x { { 2969, 10, -3 }, { 7916, 10, -4 }, { -17678, 10, -4 }, { -20497, 10, -4 }, { 16929, 10, -4 }, { -4042, 10, -4 }, { 25772, 10, -4 }, { -14064, 10, -4 }, { 25106, 10, -4 }, { -9604, 10, -4 }, { 35288, 10, -4 }, { -2707, 10, -3 }, { -28656, 10, -4 }, { 48953, 10, -4 }, { -34097, 10, -4 }, { -37753, 10, -4 }, { -4311, 10, -3 }, { -44921, 10, -4 }, { 51944, 10, -4 }, { 39892, 10, -4 }, { 11416, 10, -4 }, { -1136, 10, -4 }, { 4969, 10, -4 }, { 3159, 10, -3 }, { 19473, 10, -4 }, { 31055, 10, -4 }, { 32069, 10, -4 }, { 18946, 10, -4 }, { -1828, 10, -3 }, { -2041, 10, -4 }, { -12848, 10, -4 }, { -14085, 10, -4 }, { 55907, 10, -4 }, { -32674, 10, -4 }, { -3923, 10, -3 }, { -4881, 10, -3 }, { -51998, 10, -4 }, { 61665, 10, -4 }, { 37032, 10, -4 } }, y { { -15702, 10, -4 }, { 21159, 10, -4 }, { 3892, 10, -4 }, { 9306, 10, -4 }, { 11457, 10, -4 }, { 22808, 10, -4 }, { 534, 10, -3 }, { 12157, 10, -4 }, { 18437, 10, -4 }, { 36999, 10, -4 }, { -5235, 10, -4 }, { -4877, 10, -4 }, { -1294, 10, -4 }, { -6674, 10, -4 }, { -15318, 10, -4 }, { -8444, 10, -4 }, { -22326, 10, -4 }, { -18966, 10, -4 }, { -18806, 10, -4 }, { -23915, 10, -4 }, { 3169, 10, -4 }, { 22978, 10, -4 }, { 18357, 10, -4 }, { 13212, 10, -4 }, { 703, 10, -4 }, { 26648, 10, -4 }, { 11449, 10, -4 }, { 22553, 10, -4 }, { 3895, 10, -3 }, { 44635, 10, -4 }, { 38179, 10, -4 }, { 4152, 10, -4 }, { 154, 10, -4 }, { -17907, 10, -4 }, { -5911, 10, -4 }, { -30543, 10, -4 }, { -24598, 10, -4 }, { -23268, 10, -4 }, { -32809, 10, -4 } }, z { { 153, 10, -3 }, { -4984, 10, -4 }, { 11969, 10, -4 }, { -9402, 10, -4 }, { 874, 10, -4 }, { 3598, 10, -4 }, { -10145, 10, -4 }, { 1697, 10, -4 }, { 11743, 10, -4 }, { 1009, 10, -4 }, { -5087, 10, -4 }, { 718, 10, -3 }, { -6178, 10, -4 }, { -5729, 10, -4 }, { 13203, 10, -4 }, { -14152, 10, -4 }, { 5121, 10, -4 }, { -8317, 10, -4 }, { 919, 10, -4 }, { 5151, 10, -4 }, { 5502, 10, -4 }, { 1417, 10, -3 }, { -14334, 10, -4 }, { -15119, 10, -4 }, { -17852, 10, -4 }, { 757, 10, -3 }, { 16505, 10, -4 }, { 19789, 10, -4 }, { 7413, 10, -4 }, { 3142, 10, -4 }, { -9396, 10, -4 }, { 21421, 10, -4 }, { -10396, 10, -4 }, { 23634, 10, -4 }, { -24602, 10, -4 }, { 9387, 10, -4 }, { -14346, 10, -4 }, { 2439, 10, -4 }, { 10572, 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 "03C295C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 201133, 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 { 40705, 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 { "10498660 4 7925913681558117382", "10616163 171 18194686969177642022", "10928967 22 18341623632633980934", "10968037 57 18272655618977411999", "12107183 9 18269855193833274817", "12363563 72 18410579504189707806", "12553582 1 18341063972593112502", "12633257 1 15841548617133579119", "12788726 201 18122051014838405729", "13103583 49 17988660578827197091", "13533116 47 18053951929386261091", "13544653 18 18410575119123408036", "13583140 156 14261070922212793342", "13631057 29 18410015399755286110", "13911987 19 17538871456173785956", "13955234 65 17765720509341225289", "14251731 5 18411983572064585134", "14251764 30 17460055048490467195", "14251764 38 11315754265842442894", "14767858 380 18262818366686697908", "14848160 33 18339926025355856183", "14848178 5 18260820463453511714", "14848178 96 8358268029094045030", "14866123 147 18267305318667472161", "14950920 106 14907894943027979470", "14957384 54 11311779410779136334", "15352361 1 18409449189241490934", "15422964 175 18337948021064952857", "15475509 35 17196011888220404259", "15475509 8 17603576449159023599", "20291156 8 18412546521938820238", "20403669 9 18413111649398924102", "20645477 70 17973717271271689801", "20832881 197 18408608084927318321", "21033650 10 16805592638603728437", "21054139 6 18187938231922147462", "21452121 199 18408601483246677192", "21864079 5 9727642682520746130", "23403322 49 18335421266045059071", "235170 7 16950280749589089662", "23559900 14 18334568074933968036", "23728640 28 18050291358049308305", "27216 239 10951758690581860013", "312425 83 16660644020914212622", "329604 57 18334580144551367766", "3421961 26 18268993253050933353", "38570 142 13900478555792838306", "46194498 28 17169833516577767255", "463206 1 18335985392841235683", "4921388 177 16371019511299835979", "5309563 4 18411422855647638707", "5486654 36 18270691886820174808", "59025328 239 17554569110890074469", "5924683 9 18268987592589777816", "6431902 208 18336265648537812106", "6669772 16 17764036053449491204", "7064713 232 16702313364155091863", "76465 3 18413105056903296598", "7970288 3 18412263956046743678", "9709674 26 18262511619394487913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 1064, 10, -2 }, { 34, 10, -1 }, { 118, 10, -2 }, { 507, 10, -2 }, { 197, 10, -2 }, { 1, 10, -2 }, { -1072, 10, -2 }, { -92, 10, -2 }, { 6, 10, -2 }, { 51, 10, -2 }, { -72, 10, -2 }, { -14, 10, -2 }, { 5, 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 { 838967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2198, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 87, 82, 92, 102, 63, 86, 58, 35, 51, 107, 57, 6, 34, 96, 104, 10, 111, 59, 16, 78, 46, 29, 90, 3, 56, 36, 83, 27, 73, 9, 105, 33, 14, 70, 101, 45, 40, 110, 19, 106, 41, 28, 24, 20, 66, 98, 18, 7, 71, 2, 91, 32, 22, 15, 21, 75, 31, 64, 30, 12, 69, 17, 5, 67, 112, 88, 100, 42, 48, 85, 54, 76, 44, 95, 109, 68, 97, 103, 84, 11, 94, 47, 89, 37, 8, 77, 80, 65, 72, 23, 93, 49, 4, 81, 55, 74, 108, 50, 62, 79, 13, 60, 38, 61, 99, 39, 53, 25, 52, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.28", "11 -0.04", "12 -0.15", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.01", "23 0.36", "3 0.03", "32 0.27", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 0.27", "6 0.45", "7 0.18", "8 0.01" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "3 3 4 8 cation", "5 1 11 14 19 20 rings", "5 3 4 8 12 13 rings", "6 12 13 15 16 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }