PC-Compounds ::= { { id { id cid 43518561 }, 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 }, element { cl, o, n, n, n, 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, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 4, 5, 7, 12, 19, 8, 9, 10, 25, 26, 8, 11, 9, 10, 13, 13, 20, 14, 15, 21, 16, 17, 22, 18, 23, 18, 24, 27 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, 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, 27 }, conformers { { x { { 30997, 10, -4 }, { -32112, 10, -4 }, { 7998, 10, -4 }, { -18478, 10, -4 }, { -38945, 10, -4 }, { -43442, 10, -4 }, { -4698, 10, -4 }, { -16629, 10, -4 }, { -29638, 10, -4 }, { -31141, 10, -4 }, { -6426, 10, -4 }, { 20953, 10, -4 }, { -19096, 10, -4 }, { 32236, 10, -4 }, { 22318, 10, -4 }, { 44884, 10, -4 }, { 34968, 10, -4 }, { 4625, 10, -3 }, { 7728, 10, -4 }, { 2192, 10, -4 }, { -19375, 10, -4 }, { 13752, 10, -4 }, { 53779, 10, -4 }, { 3604, 10, -3 }, { -44329, 10, -4 }, { -51837, 10, -4 }, { 56099, 10, -4 } }, y { { 21298, 10, -4 }, { 21102, 10, -4 }, { 6626, 10, -4 }, { 19768, 10, -4 }, { 9479, 10, -4 }, { -19255, 10, -4 }, { 71, 10, -3 }, { 7267, 10, -4 }, { 726, 10, -4 }, { -12584, 10, -4 }, { -12579, 10, -4 }, { 1426, 10, -4 }, { -18948, 10, -4 }, { 7335, 10, -4 }, { -9845, 10, -4 }, { 1975, 10, -4 }, { -15206, 10, -4 }, { -9297, 10, -4 }, { 16744, 10, -4 }, { -18434, 10, -4 }, { -29273, 10, -4 }, { -14535, 10, -4 }, { 6462, 10, -4 }, { -2395, 10, -3 }, { -27011, 10, -4 }, { -14237, 10, -4 }, { -13464, 10, -4 } }, z { { -15037, 10, -4 }, { 7918, 10, -4 }, { -1522, 10, -4 }, { 5922, 10, -4 }, { 478, 10, -3 }, { -4355, 10, -4 }, { -2054, 10, -4 }, { 1504, 10, -4 }, { 778, 10, -4 }, { -3531, 10, -4 }, { -633, 10, -3 }, { 743, 10, -4 }, { -7038, 10, -4 }, { -4943, 10, -4 }, { 8847, 10, -4 }, { -2525, 10, -4 }, { 11265, 10, -4 }, { 5579, 10, -4 }, { -551, 10, -4 }, { -9513, 10, -4 }, { -10522, 10, -4 }, { 13609, 10, -4 }, { -6877, 10, -4 }, { 17618, 10, -4 }, { -108, 10, -2 }, { -1741, 10, -4 }, { 7473, 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 "02980A6100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664917, 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 { 45845, 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 { "10062212 137 18412541020317985079", "10616163 171 18412828005627466926", "11578080 2 18118935153219878796", "11615757 297 18040149626198229070", "12107183 9 17833266420174679090", "12236239 1 18334857220858990566", "12251169 10 18336828589346689768", "12670546 56 18412538842764135308", "12788726 201 18270690877919591211", "12916754 54 18186515527144585327", "13167823 11 18408886239330124754", "13538477 17 18412542106949920672", "13583140 156 16988546984335813686", "13675066 3 17774997964901691526", "13862211 1 18129375064129543631", "14420673 8 17982453690135254286", "15375462 189 18113894910697850946", "15442244 35 18336544928590282568", "15669948 3 18272651293929339007", "16752209 62 18201709669965987383", "17492 89 18410857659321157870", "17804303 29 18130784577051611651", "1813 80 17677902219420515390", "18186145 218 16660361497981025832", "18222031 100 17630319977502556639", "19050596 39 18408323285129033688", "19422 9 18407759244227642682", "200 152 18334569183246332079", "20279233 1 16272207479316652012", "20281475 54 18335975390152020922", "20510252 161 17988928881292178595", "20645477 70 16515948295125947594", "21065198 48 18409445882395981642", "21267235 1 18410299137410005238", "2255824 54 18040718099985891270", "22646028 1 18335415772992760546", "22646028 28 18408036329689962442", "23402539 116 18060127774424723951", "23463225 33 18408884014616108830", "23532345 12 18410572877540460326", "23557571 272 17703800227257709110", "23559900 14 17916599622141145510", "23598291 2 18334019389004501116", "312423 11 18335148617236574326", "4214541 1 18413106139219191896", "474 4 17678744655596237996", "5104073 3 18411980269424607002", "573450 72 18412820266032530962", "58051976 100 18335422352534485652", "67856867 119 18264201577662607080", "7097593 13 18191861232710223114", "7615 1 18408037433533364012", "77492 1 18334577949290206044", "77779 3 18412825776844797738", "84936 182 18121788485205563212", "9709674 26 18412552011171470294", "9981440 41 17470166324918470720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34651, 10, -2 }, { 921, 10, -2 }, { 22, 10, -1 }, { 102, 10, -2 }, { 172, 10, -2 }, { 47, 10, -2 }, { -8, 10, -2 }, { -105, 10, -2 }, { 41, 10, -2 }, { -63, 10, -2 }, { -14, 10, -2 }, { 36, 10, -2 }, { 13, 10, -2 }, { -226, 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 { 750434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1895, 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, 3, 16, 21, 9, 18, 6, 11, 20, 12, 2, 7, 15, 14, 5, 4, 19, 8, 17, 10, 22, 13 } } } } }, 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 -0.18", "10 0.1", "11 -0.15", "12 0.1", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.4", "2 0.24", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "3 -0.6", "4 -0.41", "5 -0.41", "6 -0.9", "7 0.1", "8 0.29", "9 0.29" } }, { 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 { 2, 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 { "9", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 4 5 8 9 rings", "6 12 14 15 16 17 18 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 18, 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 6 } } }