PC-Compounds ::= { { id { id cid 70376930 }, 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 }, element { n, c, c, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 5, 6, 11, 3, 4, 8, 5, 9, 6, 7, 10, 21, 16, 17, 12, 22, 13, 23, 14, 24, 15, 25, 13, 26, 27, 15, 28, 29, 18, 30, 19, 31, 20, 32, 20, 33, 34 }, order { single, single, double, single, single, double, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 15623, 10, -4 }, { -264, 10, -4 }, { 13799, 10, -4 }, { -598, 10, -3 }, { 2193, 10, -3 }, { 2118, 10, -4 }, { -20335, 10, -4 }, { -8502, 10, -4 }, { 19021, 10, -4 }, { 36166, 10, -4 }, { 2287, 10, -3 }, { -3016, 10, -4 }, { 10764, 10, -4 }, { 43433, 10, -4 }, { 36704, 10, -4 }, { -27225, 10, -4 }, { -27221, 10, -4 }, { -41001, 10, -4 }, { -40998, 10, -4 }, { -47887, 10, -4 }, { -2081, 10, -4 }, { -19354, 10, -4 }, { 29744, 10, -4 }, { 41786, 10, -4 }, { 17345, 10, -4 }, { -9478, 10, -4 }, { 15158, 10, -4 }, { 54284, 10, -4 }, { 42156, 10, -4 }, { -22011, 10, -4 }, { -22003, 10, -4 }, { -46367, 10, -4 }, { -4636, 10, -3 }, { -58613, 10, -4 } }, y { { -13094, 10, -4 }, { 9911, 10, -4 }, { 11149, 10, -4 }, { -2734, 10, -4 }, { -765, 10, -4 }, { -13923, 10, -4 }, { -5015, 10, -4 }, { 21305, 10, -4 }, { 24322, 10, -4 }, { -791, 10, -4 }, { -24583, 10, -4 }, { 34089, 10, -4 }, { 35599, 10, -4 }, { -12618, 10, -4 }, { -24645, 10, -4 }, { -6108, 10, -4 }, { -611, 10, -3 }, { -8296, 10, -4 }, { -83, 10, -2 }, { -9393, 10, -4 }, { -23954, 10, -4 }, { 20655, 10, -4 }, { 26103, 10, -4 }, { 8507, 10, -4 }, { -33938, 10, -4 }, { 42812, 10, -4 }, { 45531, 10, -4 }, { -1238, 10, -3 }, { -34025, 10, -4 }, { -5274, 10, -4 }, { -5278, 10, -4 }, { -9145, 10, -4 }, { -9152, 10, -4 }, { -11096, 10, -4 } }, z { { -1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -1208, 10, -3 }, { 12079, 10, -4 }, { -12078, 10, -4 }, { 12082, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 7, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { -21587, 10, -4 }, { 21583, 10, -4 }, { -21482, 10, -4 }, { 21488, 10, -4 }, { 4, 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 "0431DDE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 77707, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20352, 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 { "10411042 1 18338798914337002406", "104564 63 18268150859650745308", "10967382 1 18338517559787908260", "10989021 7 18412546509017151040", "1100329 8 18122626317434060200", "11045515 52 18261107435486954741", "11265709 11 18411419475528865132", "11471102 20 18337389447550733247", "11578080 2 17559647625975543705", "116883 192 18268147548172860077", "12236239 1 17775568667508562851", "12363563 72 18336551525280624442", "12553582 1 18411984650291598918", "12623949 98 17758145922209126475", "12788726 201 17974562494728109649", "13004483 165 18195513814426940171", "13009979 54 17774731938901336811", "13134695 92 18410008857749967837", "13140716 1 18122623031520140160", "13533116 47 18196656405431263547", "13544653 18 18335422335423441470", "138480 1 18410856602758800260", "13911987 19 18188221974040203942", "14178342 30 17758944940723477386", "14347332 77 18125733284055206822", "14787075 74 18041570238276957906", "14790565 3 17977116965351968300", "14866123 147 17327454722852837090", "15042514 8 17906173953822717720", "16087824 20 17978510837380595477", "16945 1 18338799017326163460", "17357779 13 18335127670654737253", "17818456 19 17631186212160378465", "1813 80 18201171965619218750", "18222031 100 18343858913902809374", "18785283 64 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"54173680 148 17977948977846518544", "6443956 14 18409166610315663173", "7164475 11 18192998123786217542", "7364860 26 18267021833097466400", "7471813 234 18131339843783553821", "77492 1 17703516605298555559", "81228 2 18120654621769412296", "84936 182 17699006507159411185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40661, 10, -2 }, { 773, 10, -2 }, { 351, 10, -2 }, { 91, 10, -2 }, { 389, 10, -2 }, { 349, 10, -2 }, { 0, 10, 0 }, { -6, 10, 0 }, { 0, 10, 0 }, { -279, 10, -2 }, { 0, 10, 0 }, { 101, 10, -2 }, { -21, 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 { 924952, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2094, 10, -1 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.15", "11 0.21", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "5 0.36", "6 0.21", "8 -0.15", "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 { 1, 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 { "4", "6 1 2 3 4 5 6 rings", "6 1 5 10 11 14 15 rings", "6 2 3 8 9 12 13 rings", "6 7 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }