PC-Compounds ::= { { id { id cid 42051925 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 15, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 19, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 10, below 35, parity counterclockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -18963, 10, -4 }, { 2324, 10, -4 }, { -43618, 10, -4 }, { -52484, 10, -4 }, { 68781, 10, -4 }, { -5046, 10, -3 }, { -10822, 10, -4 }, { 1572, 10, -4 }, { 13772, 10, -4 }, { 1789, 10, -3 }, { -2107, 10, -3 }, { -7176, 10, -4 }, { 27759, 10, -4 }, { 5589, 10, -4 }, { -3907, 10, -4 }, { -18148, 10, -4 }, { 25664, 10, -4 }, { -15822, 10, -4 }, { 38096, 10, -4 }, { 32894, 10, -4 }, { 35194, 10, -4 }, { 20634, 10, -4 }, { -35396, 10, -4 }, { 47179, 10, -4 }, { 51198, 10, -4 }, { 56728, 10, -4 }, { -39071, 10, -4 }, { -57012, 10, -4 }, { -71326, 10, -4 }, { 4362, 10, -4 }, { 10941, 10, -4 }, { 2388, 10, -3 }, { -5792, 10, -4 }, { -15401, 10, -4 }, { 8107, 10, -4 }, { 2167, 10, -4 }, { -4259, 10, -4 }, { -25045, 10, -4 }, { -18573, 10, -4 }, { 32741, 10, -4 }, { 22436, 10, -4 }, { -19945, 10, -4 }, { -7969, 10, -4 }, { -23733, 10, -4 }, { 41059, 10, -4 }, { 26248, 10, -4 }, { 28354, 10, -4 }, { 38802, 10, -4 }, { 14232, 10, -4 }, { 27817, 10, -4 }, { 14508, 10, -4 }, { -24449, 10, -4 }, { 44185, 10, -4 }, { 52451, 10, -4 }, { 10041, 10, -4 }, { 58202, 10, -4 }, { -37774, 10, -4 }, { -32683, 10, -4 }, { -77522, 10, -4 }, { -74791, 10, -4 }, { -72197, 10, -4 } }, y { { -592, 10, -3 }, { 10373, 10, -4 }, { -18673, 10, -4 }, { 7223, 10, -4 }, { 14034, 10, -4 }, { 29663, 10, -4 }, { -7747, 10, -4 }, { -15695, 10, -4 }, { -1374, 10, -3 }, { 1354, 10, -4 }, { -12492, 10, -4 }, { 7223, 10, -4 }, { 6672, 10, -4 }, { 10651, 10, -4 }, { -29808, 10, -4 }, { -27584, 10, -4 }, { -22687, 10, -4 }, { -11858, 10, -4 }, { -3977, 10, -4 }, { -17975, 10, -4 }, { 1912, 10, -3 }, { 11074, 10, -4 }, { -9608, 10, -4 }, { 23618, 10, -4 }, { -1518, 10, -4 }, { 12183, 10, -4 }, { 4974, 10, -4 }, { 20121, 10, -4 }, { 20999, 10, -4 }, { -12222, 10, -4 }, { -16913, 10, -4 }, { 1652, 10, -4 }, { 10554, 10, -4 }, { 1317, 10, -3 }, { 21087, 10, -4 }, { -35581, 10, -4 }, { -35394, 10, -4 }, { -34008, 10, -4 }, { -30666, 10, -4 }, { -22781, 10, -4 }, { -33077, 10, -4 }, { -22, 10, -1 }, { -11615, 10, -4 }, { -5153, 10, -4 }, { -24974, 10, -4 }, { -18273, 10, -4 }, { 27616, 10, -4 }, { 16796, 10, -4 }, { 19796, 10, -4 }, { 13926, 10, -4 }, { 3171, 10, -4 }, { -103, 10, -2 }, { 27596, 10, -4 }, { 31549, 10, -4 }, { 13697, 10, -4 }, { -9395, 10, -4 }, { 7639, 10, -4 }, { 11222, 10, -4 }, { 14629, 10, -4 }, { 31327, 10, -4 }, { 18, 10, -1 } }, z { { 18049, 10, -4 }, { -2675, 10, -3 }, { 1005, 10, -4 }, { 4295, 10, -4 }, { 709, 10, -3 }, { -809, 10, -4 }, { -5092, 10, -4 }, { -376, 10, -4 }, { -9431, 10, -4 }, { -10302, 10, -4 }, { 5583, 10, -4 }, { -4834, 10, -4 }, { 1017, 10, -4 }, { -12815, 10, -4 }, { 1681, 10, -4 }, { 7189, 10, -4 }, { -5723, 10, -4 }, { -19233, 10, -4 }, { 4782, 10, -4 }, { 6764, 10, -4 }, { -4864, 10, -4 }, { 13988, 10, -4 }, { 2243, 10, -4 }, { 3365, 10, -4 }, { 6484, 10, -4 }, { 5519, 10, -4 }, { 503, 10, -4 }, { 316, 10, -3 }, { 7513, 10, -4 }, { 9629, 10, -4 }, { -19544, 10, -4 }, { -19549, 10, -4 }, { 5496, 10, -4 }, { -894, 10, -3 }, { -10725, 10, -4 }, { 8729, 10, -4 }, { -7739, 10, -4 }, { 1609, 10, -4 }, { 177, 10, -2 }, { -14128, 10, -4 }, { -4428, 10, -4 }, { -19443, 10, -4 }, { -26809, 10, -4 }, { -22738, 10, -4 }, { 8934, 10, -4 }, { 15469, 10, -4 }, { -5928, 10, -4 }, { -14984, 10, -4 }, { 12332, 10, -4 }, { 21768, 10, -4 }, { 18348, 10, -4 }, { 24779, 10, -4 }, { 13109, 10, -4 }, { -2057, 10, -4 }, { -31644, 10, -4 }, { 9061, 10, -4 }, { -10025, 10, -4 }, { 6807, 10, -4 }, { 1153, 10, -4 }, { 654, 10, -3 }, { 17985, 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 "0281A95500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 957623, 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 { 55937, 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 { "10 15 18261118461264128505", "10674148 151 18407762530900828920", "10693767 8 9222936046541501353", "10906281 52 17677064528814181654", "11370993 144 18335978740374146254", "11961588 58 14764052480958619294", "12035758 1 17530969060035140933", "12107183 9 18263353699367662906", "12403259 415 18340783580291272555", "12422481 6 18040431070904674460", "12633257 1 18261939817845863874", "12788726 201 17703513207605216952", "13140716 1 18333732390457650571", "13583140 156 17988360476894081227", "13785724 45 17907294347972858162", "13911987 19 16702302352275182165", "14178342 30 18116157855488172786", "14251764 30 8286190639963443193", "14466204 15 18411138034959956969", "14790565 3 17975422631197879580", "15163728 17 16629703742339052579", "15238133 3 18336272314110375156", "15420108 30 18411409626874365863", "15840311 113 18268716009455740317", "17492 54 14979953649583074023", "17980427 23 18335702779950854173", "1813 80 16226039020816765446", "20157964 124 18271808965391458153", "20511986 3 18271795826596058515", "20567600 247 10953459643365045552", "20715895 44 18339361847342449105", "21033648 144 18337666426619884165", "21033648 29 18335154080683057219", "21279426 13 18272660017366548286", "21304253 335 18334582321609144239", "21403212 168 17676199153212966817", "21421861 104 17749940065035234466", "21452121 103 18410576154231508258", "21637258 2 12757155692668708281", "21859007 373 17387683917534589781", "22149856 69 18120687703000217473", "22182313 1 17604980434216270847", "23522609 53 17604726576702505004", "23559900 14 18200319805653881710", "2838139 119 17846491535160342081", "350125 39 18336265652821476492", "4340502 62 18410577245100538429", "5104073 3 18260271837126267843", "6086070 43 16773783823088369832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 1354, 10, -2 }, { 31, 10, -1 }, { 138, 10, -2 }, { 695, 10, -2 }, { 35, 10, -2 }, { -59, 10, -2 }, { -122, 10, -1 }, { 481, 10, -2 }, { 161, 10, -2 }, { 29, 10, -2 }, { -3, 10, -2 }, { -6, 10, -2 }, { 1, 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 { 1200025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3084, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 35, 16, 4, 11, 36, 37, 14, 6, 23, 26, 27, 15, 25, 3, 10, 12, 31, 17, 9, 20, 18, 34, 7, 19, 2, 32, 13, 30, 22, 8, 33, 24, 38, 5, 28, 21 } } } } }, 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 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 0.15", "6 -0.57" } }, { 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 { 58, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }