PC-Compounds ::= { { id { id cid 692194 }, 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 }, element { s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 14, 17, 6, 12, 7, 12, 13, 8, 13, 23, 7, 9, 10, 9, 11, 18, 11, 19, 20, 21, 22, 14, 15, 16, 24, 17, 25, 26 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -35382, 10, -4 }, { 35398, 10, -4 }, { 47102, 10, -4 }, { -13066, 10, -4 }, { -7889, 10, -4 }, { 26906, 10, -4 }, { 33589, 10, -4 }, { 6067, 10, -4 }, { 13124, 10, -4 }, { 26859, 10, -4 }, { 12895, 10, -4 }, { 48179, 10, -4 }, { -16394, 10, -4 }, { -30932, 10, -4 }, { -41037, 10, -4 }, { -53519, 10, -4 }, { -519, 10, -2 }, { 8662, 10, -4 }, { 32162, 10, -4 }, { 7368, 10, -4 }, { 53695, 10, -4 }, { 53826, 10, -4 }, { -12316, 10, -4 }, { -40011, 10, -4 }, { -63196, 10, -4 }, { -59626, 10, -4 } }, y { { 13618, 10, -4 }, { -16484, 10, -4 }, { 4582, 10, -4 }, { -17522, 10, -4 }, { 5411, 10, -4 }, { -5851, 10, -4 }, { 6179, 10, -4 }, { 5558, 10, -4 }, { -6499, 10, -4 }, { 18225, 10, -4 }, { 17848, 10, -4 }, { -98, 10, -2 }, { -572, 10, -3 }, { -2626, 10, -4 }, { -11443, 10, -4 }, { -4577, 10, -4 }, { 9101, 10, -4 }, { -16324, 10, -4 }, { 2768, 10, -3 }, { 27214, 10, -4 }, { -12864, 10, -4 }, { -12939, 10, -4 }, { 14574, 10, -4 }, { -22216, 10, -4 }, { -9423, 10, -4 }, { 16659, 10, -4 } }, z { { -149, 10, -4 }, { -135, 10, -4 }, { -134, 10, -4 }, { 187, 10, -4 }, { 236, 10, -4 }, { -44, 10, -4 }, { -41, 10, -4 }, { 152, 10, -4 }, { 51, 10, -4 }, { 54, 10, -4 }, { 153, 10, -4 }, { -202, 10, -4 }, { 249, 10, -4 }, { 59, 10, -4 }, { 32, 10, -4 }, { -176, 10, -4 }, { -292, 10, -4 }, { 42, 10, -4 }, { 56, 10, -4 }, { 229, 10, -4 }, { -9165, 10, -4 }, { 8651, 10, -4 }, { 26, 10, -3 }, { 149, 10, -4 }, { -239, 10, -4 }, { -453, 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 "000A8FE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 438192, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35676, 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 { "10366900 7 14634866470713512221", "11471102 20 18410011048452203356", "12107183 9 17763183531914110281", "12236239 1 17918275359102133713", "128620 24 10231756691003673001", "13167823 11 18341328976671118191", "13533116 47 13829863370021733812", "13675066 3 18273492394591576995", "13690532 89 18411982446846372683", "14004511 7 18272375265377315401", "14115302 16 17822020829989018622", "14341114 176 18409737265783116313", "15099037 51 18410856546950300447", "15196674 1 18410855473329782661", "15242433 33 18410013247385957126", "15442244 35 18411702049743247849", "15536298 74 18412824711244534921", "17802600 8 18411134740846413909", "17834072 33 18341049700400859653", "17834072 8 18409445860878895381", "17844677 252 18408893953413317145", "1813 80 17095241419225487300", "18186145 218 17822002134048847155", "19489759 90 15267346202174811787", "200 152 18060418019465942849", "20612939 158 18187372055772923756", "20645477 70 18412827962914846102", "21065198 57 18337391642595558595", "21267235 1 18411427206195866731", "21452121 103 18200019768292527416", "221357 26 18410287004607364173", "221490 88 18263651834105347611", "23402539 116 18202558480484827645", "23402655 69 18413107277121820324", "23559900 14 18342453781081699672", "29717793 49 18060701676064656565", "3004659 81 18188213109528209454", "335352 9 18410855425831850815", "34934 24 18341044211949613418", "351380 180 18411980265351204389", "3545911 37 18411702114236153633", "42 15 18408324388961989397", "4214541 1 18410855447781544449", "42788 4 18410575084937430991", "4463277 17 18410857664237824900", "5104073 3 18410856590005371873", "522135 26 18407760343823549580", "542803 24 17312824879131581381", "633830 44 17676483986452981345", "69090 78 18413105091416191143", "77779 3 18409730685945966317", "9709674 26 18264492952158977603", "9971528 1 18333730238816029572", "9981440 41 17327738907943537536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33111, 10, -2 }, { 1169, 10, -2 }, { 174, 10, -2 }, { 6, 10, -1 }, { 449, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -102, 10, -2 }, { 12, 10, -2 }, { -48, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 721224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1827, 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 "2012.02.08" }, value ivec { 1, 6, 8, 7, 4, 5, 3, 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 { "24", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.56", "13 0.71", "14 -0.05", "15 -0.15", "16 -0.15", "17 -0.11", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "3 -0.36", "4 -0.57", "5 -0.55", "6 0.08", "7 0.08", "8 0.12", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 1 14 15 16 17 rings", "5 2 3 6 7 12 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, 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 2 } } }