PC-Compounds ::= { { id { id cid 70649010 }, 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 { o, o, o, o, 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, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 9, 6, 27, 10, 15, 34, 6, 7, 10, 21, 8, 22, 23, 24, 9, 11, 13, 12, 14, 25, 16, 17, 15, 26, 15, 28, 18, 29, 19, 30, 20, 31, 20, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 8, 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 }, conformers { { x { { -16357, 10, -4 }, { -3985, 10, -4 }, { 9696, 10, -4 }, { -50335, 10, -4 }, { 4448, 10, -4 }, { -1497, 10, -4 }, { -655, 10, -3 }, { -14542, 10, -4 }, { -21155, 10, -4 }, { 126, 10, -2 }, { -20257, 10, -4 }, { 24335, 10, -4 }, { -33105, 10, -4 }, { -32262, 10, -4 }, { -38668, 10, -4 }, { 31471, 10, -4 }, { 28192, 10, -4 }, { 42465, 10, -4 }, { 39185, 10, -4 }, { 46321, 10, -4 }, { 10987, 10, -4 }, { 5301, 10, -4 }, { -2346, 10, -4 }, { -11693, 10, -4 }, { -1533, 10, -3 }, { -38062, 10, -4 }, { 4581, 10, -4 }, { -36532, 10, -4 }, { 28873, 10, -4 }, { 22721, 10, -4 }, { 48043, 10, -4 }, { 42184, 10, -4 }, { 54883, 10, -4 }, { -53368, 10, -4 } }, y { { 18006, 10, -4 }, { 707, 10, -3 }, { 13682, 10, -4 }, { -14892, 10, -4 }, { 14986, 10, -4 }, { 3159, 10, -4 }, { 24425, 10, -4 }, { -1417, 10, -4 }, { 6159, 10, -4 }, { 10306, 10, -4 }, { -1352, 10, -3 }, { 1444, 10, -4 }, { 1572, 10, -4 }, { -18012, 10, -4 }, { -10479, 10, -4 }, { 2417, 10, -4 }, { -7813, 10, -4 }, { -5868, 10, -4 }, { -16099, 10, -4 }, { -15127, 10, -4 }, { 20955, 10, -4 }, { -5413, 10, -4 }, { 32692, 10, -4 }, { 28983, 10, -4 }, { -19553, 10, -4 }, { 7476, 10, -4 }, { 9329, 10, -4 }, { -2742, 10, -3 }, { 9584, 10, -4 }, { -8735, 10, -4 }, { -5094, 10, -4 }, { -23314, 10, -4 }, { -21575, 10, -4 }, { -8445, 10, -4 } }, z { { 7751, 10, -4 }, { -26336, 10, -4 }, { 17972, 10, -4 }, { 9635, 10, -4 }, { -5197, 10, -4 }, { -12838, 10, -4 }, { -452, 10, -4 }, { -6906, 10, -4 }, { 2833, 10, -4 }, { 6518, 10, -4 }, { -11118, 10, -4 }, { 4101, 10, -4 }, { 8451, 10, -4 }, { -5606, 10, -4 }, { 4196, 10, -4 }, { -7844, 10, -4 }, { 13795, 10, -4 }, { -10097, 10, -4 }, { 11544, 10, -4 }, { -402, 10, -4 }, { -11665, 10, -4 }, { -13203, 10, -4 }, { 5397, 10, -4 }, { -9014, 10, -4 }, { -18706, 10, -4 }, { 16123, 10, -4 }, { -30347, 10, -4 }, { -8973, 10, -4 }, { -15566, 10, -4 }, { 2314, 10, -3 }, { -19384, 10, -4 }, { 19087, 10, -4 }, { -2153, 10, -4 }, { 16257, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043604B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 612976, 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 { 40628, 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 { "10646746 165 10809353234861335758", "11046707 91 18408885113826932754", "11140007 195 16988577809062733686", "11578080 2 18115007684747820388", "11725454 13 12175629434292994171", "12251169 10 17418097654287405973", "12553582 1 18411693305342852958", "12633257 1 17418098745177808131", "12670546 177 15068913004539663618", "12714826 92 18270396088380868960", "12824470 246 18187078417242758010", "128620 24 17676204667782033278", "12892183 10 17203040906271853187", "13103583 49 18271263684970890867", "13533116 47 17977102689450031427", "13911987 19 15431188875316271678", "14251764 30 18337402586046570306", "14251764 38 12175362269836786331", "15061688 2 11455896857928746435", "15209289 33 18410294704998539818", "15239191 94 18408317783302580458", "15375462 189 18335983146614868646", "15848702 105 8862938360226894373", "16752209 62 18266440036890652493", "16945 1 17989486294858961093", "17349148 13 17417529241715937351", "17804303 29 18202567276108292817", "1813 80 18114473304852612918", "18186145 218 13767930087647471972", "19422 9 18334300833874164268", "19765921 60 10665218255091117429", "19784866 135 18411697651791409777", "200 152 17168146702711309976", "20291156 8 18409165532247002402", "20388580 30 17822299032005217781", "20871999 31 15502093055517346155", "21033648 29 15123223274214766490", "21475661 188 13829869979908187683", "21731228 192 14333126381657432261", "21731516 1 18336535080003510492", "22950370 63 18334866025420894475", "23184049 59 15626225697684290884", "23382010 3 12179838420517220477", "23402539 116 16153708662074540732", "23419403 2 13897343787485024181", "235170 7 15647048265813201218", "23559900 14 18410565197791347144", "238 59 15285357285038158794", "2838139 119 13038360082366789771", "328317 168 8286201638873372099", "3323516 105 15357982312468813271", "351380 180 12967135990518823275", "4325135 7 18409168840374133620", "465052 167 18340779242385002419", "5262128 65 15936693653774604734", "57724786 102 13973964337635244730", "6786 2 16889188280098940605", "7097593 13 17345178102983373208", "7970288 3 18408885161188735195", "83771 10 18333450949687125736", "90316 7 18272656731680150393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 847, 10, -2 }, { 205, 10, -2 }, { 159, 10, -2 }, { 157, 10, -2 }, { 38, 10, -2 }, { -42, 10, -2 }, { -64, 10, -1 }, { 157, 10, -2 }, { -65, 10, -2 }, { 23, 10, -2 }, { 24, 10, -2 }, { 12, 10, -2 }, { -33, 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 { 854836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 27, 8, 14, 30, 34, 42, 33, 31, 9, 7, 25, 18, 10, 19, 32, 22, 13, 35, 29, 41, 21, 40, 26, 23, 12, 17, 44, 39, 28, 6, 16, 4, 20, 24, 37, 11, 36, 38, 3, 43, 2, 15, 5 } } } } }, 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 -0.36", "10 0.42", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.53", "5 0.06", "6 0.42", "7 0.28", "8 -0.14", "9 0.08" } }, { 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 { 28, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 1 5 6 7 8 9 rings", "6 12 16 17 18 19 20 rings", "6 8 9 11 13 14 15 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 6 } } }