PC-Compounds ::= { { id { id cid 4652371 }, 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 }, element { o, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 15, 4, 5, 6, 8, 15, 28, 8, 18, 19, 7, 10, 9, 11, 9, 12, 20, 21, 22, 13, 23, 24, 25, 26, 14, 27, 14, 29, 30, 16, 17, 31, 32, 33, 34, 35 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -34353, 10, -4 }, { 10774, 10, -4 }, { -17002, 10, -4 }, { 46, 10, -4 }, { 10855, 10, -4 }, { 22295, 10, -4 }, { 22873, 10, -4 }, { -10537, 10, -4 }, { 29986, 10, -4 }, { 1307, 10, -4 }, { 25, 10, -1 }, { 2551, 10, -3 }, { 4142, 10, -4 }, { 16051, 10, -4 }, { -2848, 10, -3 }, { -33073, 10, -4 }, { -45395, 10, -4 }, { 4376, 10, -4 }, { -4417, 10, -4 }, { -18108, 10, -4 }, { -6102, 10, -4 }, { 39696, 10, -4 }, { -7918, 10, -4 }, { 26098, 10, -4 }, { 34319, 10, -4 }, { 17017, 10, -4 }, { 34752, 10, -4 }, { -12873, 10, -4 }, { -3049, 10, -4 }, { 18035, 10, -4 }, { -35225, 10, -4 }, { -24882, 10, -4 }, { -53807, 10, -4 }, { -48386, 10, -4 }, { -43463, 10, -4 } }, y { { 8706, 10, -4 }, { 10189, 10, -4 }, { 10351, 10, -4 }, { 18258, 10, -4 }, { -3572, 10, -4 }, { 15139, 10, -4 }, { -7442, 10, -4 }, { 21913, 10, -4 }, { 4468, 10, -4 }, { -12794, 10, -4 }, { 29634, 10, -4 }, { -21185, 10, -4 }, { -26371, 10, -4 }, { -30524, 10, -4 }, { 464, 10, -3 }, { -7409, 10, -4 }, { -13998, 10, -4 }, { 27332, 10, -4 }, { 12756, 10, -4 }, { 28337, 10, -4 }, { 2743, 10, -3 }, { 5123, 10, -4 }, { -9745, 10, -4 }, { 34068, 10, -4 }, { 31491, 10, -4 }, { 3487, 10, -3 }, { -24562, 10, -4 }, { 6186, 10, -4 }, { -33797, 10, -4 }, { -41137, 10, -4 }, { -4135, 10, -4 }, { -1467, 10, -3 }, { -6998, 10, -4 }, { -22621, 10, -4 }, { -17469, 10, -4 } }, z { { 8651, 10, -4 }, { 3763, 10, -4 }, { -6737, 10, -4 }, { 9209, 10, -4 }, { 337, 10, -3 }, { -1737, 10, -4 }, { -26, 10, -2 }, { -1141, 10, -4 }, { -5769, 10, -4 }, { 7797, 10, -4 }, { -2672, 10, -4 }, { -4243, 10, -4 }, { 6061, 10, -4 }, { 135, 10, -4 }, { -1338, 10, -4 }, { -9339, 10, -4 }, { -3411, 10, -4 }, { 13545, 10, -4 }, { 17571, 10, -4 }, { 3486, 10, -4 }, { -9493, 10, -4 }, { -10493, 10, -4 }, { 12597, 10, -4 }, { 7275, 10, -4 }, { -8124, 10, -4 }, { -8015, 10, -4 }, { -8844, 10, -4 }, { -15034, 10, -4 }, { 9426, 10, -4 }, { -1099, 10, -4 }, { -19574, 10, -4 }, { -9774, 10, -4 }, { -304, 10, -3 }, { -945, 10, -3 }, { 6794, 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 "0046FD5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 214908, 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 { 30537, 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 { "10967382 1 18338234984924958506", "12400797 292 18340207388515652290", "12553582 1 18050847723965427619", "12596599 1 17916884417075016103", "12716301 132 17548681337623580856", "13140716 1 18337111288605345106", "13380535 76 18265330788835831984", "13583140 156 16734381819017227104", "14178342 30 18196639723029342880", "14251717 144 18337949095117422079", "14251745 187 18053660566613775331", "15375462 189 18341619166162515035", "16945 1 18409733937135976144", "19422 9 18202006521125863229", "20291156 8 18124877858879898703", "20645477 70 18336533980977134263", "21452121 199 18194099863948086890", "21524375 3 18189891101225430208", "21634736 98 18341613689710291798", "221490 88 18336272249232275746", "2255824 54 18410857659320222556", "2334 1 18049727617963893882", "23379529 103 18059867120653659215", "238 59 18336818805654087999", "2748010 2 17978249462538391954", "2871803 45 18410285943697233479", "33824 294 18337104682972043091", "474229 33 18338227288786818712", "7364860 26 18340201891184295312", "7832392 63 18051129190193818217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 603, 10, -2 }, { 351, 10, -2 }, { 89, 10, -2 }, { 718, 10, -2 }, { 66, 10, -2 }, { 4, 10, -2 }, { 49, 10, -2 }, { -138, 10, -2 }, { -23, 10, -1 }, { 17, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -33, 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 { 701623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1905, 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, 51, 13, 44, 10, 9, 34, 14, 38, 7, 43, 24, 30, 41, 6, 27, 5, 11, 22, 12, 19, 36, 29, 26, 16, 50, 46, 28, 31, 33, 18, 45, 8, 2, 21, 4, 25, 47, 17, 35, 3, 15, 39, 40, 37, 42, 23, 49, 32, 20, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "10 -0.15", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.57", "16 0.06", "2 0.05", "22 0.15", "23 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.73", "30 0.15", "4 0.26", "5 -0.15", "6 -0.33", "8 0.3", "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 { 5, 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 { "6", "1 1 acceptor", "1 17 hydrophobe", "1 2 cation", "1 3 donor", "5 2 5 6 7 9 rings", "6 5 7 10 12 13 14 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 } } }