PC-Compounds ::= { { id { id cid 711223 }, 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 { s, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 14, 9, 10, 6, 7, 8, 8, 15, 12, 15, 9, 23, 24, 10, 25, 26, 11, 27, 28, 29, 30, 12, 13, 14, 31, 16, 17, 18, 19, 32, 33, 34, 20, 35, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, 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, 35, 36, 37, 38, 39 }, conformers { { x { { -1543, 10, -3 }, { 37015, 10, -4 }, { 24671, 10, -4 }, { 2799, 10, -3 }, { 9597, 10, -4 }, { 37707, 10, -4 }, { 21362, 10, -4 }, { 19542, 10, -4 }, { 39168, 10, -4 }, { 237, 10, -2 }, { 5633, 10, -4 }, { 153, 10, -3 }, { -5631, 10, -4 }, { -17631, 10, -4 }, { 22598, 10, -4 }, { -31061, 10, -4 }, { 32322, 10, -4 }, { -37429, 10, -4 }, { -37644, 10, -4 }, { -50401, 10, -4 }, { -50615, 10, -4 }, { -56992, 10, -4 }, { 38737, 10, -4 }, { 45642, 10, -4 }, { 27964, 10, -4 }, { 11094, 10, -4 }, { 49287, 10, -4 }, { 32135, 10, -4 }, { 16567, 10, -4 }, { 22385, 10, -4 }, { -5058, 10, -4 }, { 28408, 10, -4 }, { 41835, 10, -4 }, { 34186, 10, -4 }, { -3243, 10, -3 }, { -32812, 10, -4 }, { -55367, 10, -4 }, { -5575, 10, -3 }, { -67091, 10, -4 } }, y { { 21516, 10, -4 }, { -34074, 10, -4 }, { -8856, 10, -4 }, { 14849, 10, -4 }, { 30648, 10, -4 }, { -1107, 10, -3 }, { -18196, 10, -4 }, { 4155, 10, -4 }, { -25773, 10, -4 }, { -3252, 10, -3 }, { 6593, 10, -4 }, { 19859, 10, -4 }, { -222, 10, -3 }, { 4555, 10, -4 }, { 27195, 10, -4 }, { -742, 10, -4 }, { 38516, 10, -4 }, { -3059, 10, -4 }, { -3538, 10, -4 }, { -8185, 10, -4 }, { -8664, 10, -4 }, { -10987, 10, -4 }, { -4977, 10, -4 }, { -8208, 10, -4 }, { -16024, 10, -4 }, { -17202, 10, -4 }, { -27695, 10, -4 }, { -2859, 10, -3 }, { -35384, 10, -4 }, { -39434, 10, -4 }, { -13028, 10, -4 }, { 4714, 10, -3 }, { 35626, 10, -4 }, { 41494, 10, -4 }, { -94, 10, -3 }, { -1797, 10, -4 }, { -9997, 10, -4 }, { -10849, 10, -4 }, { -14979, 10, -4 } }, z { { -154, 10, -4 }, { -1167, 10, -4 }, { 85, 10, -4 }, { -4, 10, -2 }, { -537, 10, -4 }, { 6492, 10, -4 }, { -10733, 10, -4 }, { -12, 10, -3 }, { 10244, 10, -4 }, { -6065, 10, -4 }, { -47, 10, -4 }, { -266, 10, -4 }, { 22, 10, -3 }, { 191, 10, -4 }, { -587, 10, -4 }, { 406, 10, -4 }, { -897, 10, -4 }, { 12592, 10, -4 }, { -11563, 10, -4 }, { 12809, 10, -4 }, { -11344, 10, -4 }, { 842, 10, -4 }, { 15549, 10, -4 }, { -52, 10, -3 }, { -19228, 10, -4 }, { -14332, 10, -4 }, { 13949, 10, -4 }, { 18174, 10, -4 }, { 1759, 10, -4 }, { -14448, 10, -4 }, { 628, 10, -4 }, { 459, 10, -3 }, { 3683, 10, -4 }, { -11257, 10, -4 }, { 22014, 10, -4 }, { -21149, 10, -4 }, { 22297, 10, -4 }, { -20662, 10, -4 }, { 1011, 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 "000ADA3700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 663209, 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 { 40678, 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 { "10090160 65 18195243544951527965", "10411042 1 18266459806778531910", "10622 236 17772726472969625063", "1100329 8 18268424827831445184", "11405975 8 18339645547339273713", "114674 6 18259705605359039362", "11578080 2 17458897129402141708", "11796584 16 17385718072000247483", "12107183 9 18126579916513762761", "12236239 1 17702676600185391161", "12363563 72 18263933145905371619", "12553582 1 18341901740255721414", "12730499 353 18191876827715050873", "13009979 54 17845101683473824872", "13083527 12 18412254022092426964", "13140716 1 17980479280430323336", "13533116 47 18271246123171214563", "13544653 18 18336547110006576567", "13785724 45 17983596121196665319", "138480 1 18410856529955002084", "13911987 19 17902520620455998005", "13955234 65 18339360884905862608", "14178342 30 17772197401079059563", "14347424 109 18339939155888512689", "14767858 380 18263103079984412214", "14790565 3 17760934338824670812", "14848160 33 18408884014526710871", "14863182 85 18263369264297644148", "15042514 8 17690004435905177872", "15250474 111 18058438980383743439", "15352361 1 18338233743711448251", "15475509 84 17987249841322667369", "15927050 60 17980200013789041036", "17138139 8 17054126487791263367", "17492 89 18411983551075266171", "17818456 19 17487073180136999769", "17859628 70 18410862078757453386", "1813 80 18271816657208712047", "18222031 100 18272932683022716366", "18681886 176 15624828351618763985", "19141452 34 17910956842309823609", "20567600 70 18261105266766308426", "20645477 70 18335412513144146991", "20693207 138 17821449058489353743", "21033650 10 15647326382510283925", "21054139 6 17768804608985820333", "21197605 99 17976267055827552283", "21285901 2 17822559612520337445", "21421861 104 18271824405524899265", "21452121 199 18336261224631157384", "21796203 349 18123219890077515538", "221490 88 18335701619998512117", "2255824 54 18341054120091135724", "23559900 14 18336536145181903689", "312423 11 18338528464583408753", "314194 84 18411138039006861387", "33824 294 18338518671820648944", "3421961 26 18410575084705316129", "345986 75 17988931050345849425", "5104073 3 18269269075919138008", "5309563 4 18267022756463207207", "56633871 153 17838346181264926619", "59682541 52 18196626637149605261", "6025842 7 18338795740260874637", "621550 34 18262232356247288069", "6679774 75 17970613303419127400", "7064713 232 16988560169980728607", "7364860 26 18411138073704164336", "7970288 3 18265893566627649475", "8272917 22 18341055219666119077", "9709674 26 18407760331054802779", "9841814 1 18410299086112847890" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43579, 10, -2 }, { 1041, 10, -2 }, { 414, 10, -2 }, { 102, 10, -2 }, { 1221, 10, -2 }, { 95, 10, -2 }, { -5, 10, -2 }, { -613, 10, -2 }, { -101, 10, -2 }, { -763, 10, -2 }, { 27, 10, -2 }, { 79, 10, -2 }, { -46, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 943061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 24, 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 "2010.05.05" }, value ivec { 1, 7, 4, 10, 5, 8, 3, 9, 6, 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 { "27", "1 -0.08", "10 0.28", "12 0.3", "13 -0.15", "14 -0.01", "15 0.48", "16 0.05", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.84", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 -0.57", "6 0.37", "7 0.37", "8 0.41", "9 0.28" } }, { 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 { 32, 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 2 acceptor", "1 3 cation", "1 5 acceptor", "3 4 5 15 cation", "5 1 11 12 13 14 rings", "6 16 18 19 20 21 22 rings", "6 2 3 6 7 9 10 rings", "6 4 5 8 11 12 15 rings" } } }, count { heavy-atom 22, 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 } } }