PC-Compounds ::= { { id { id cid 2125 }, 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 }, element { i, cl, cl, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 23, 30, 14, 6, 12, 13, 14, 41, 8, 17, 20, 15, 10, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 16, 17, 19, 18, 21, 22, 42, 43, 44, 23, 24, 25, 45, 26, 46, 27, 28, 47, 29, 48, 29, 49, 30, 50, 30, 51 }, order { single, single, single, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 70635, 10, -4 }, { 1319, 10, -3 }, { 38482, 10, -4 }, { -3041, 10, -3 }, { -48234, 10, -4 }, { -34542, 10, -4 }, { 5308, 10, -4 }, { -8083, 10, -4 }, { -76024, 10, -4 }, { -69109, 10, -4 }, { -6937, 10, -3 }, { -54004, 10, -4 }, { -54255, 10, -4 }, { -26269, 10, -4 }, { -11859, 10, -4 }, { -1522, 10, -4 }, { 9748, 10, -4 }, { 23706, 10, -4 }, { -2288, 10, -4 }, { 13169, 10, -4 }, { 30254, 10, -4 }, { 30544, 10, -4 }, { 17372, 10, -4 }, { 16694, 10, -4 }, { 43715, 10, -4 }, { 44004, 10, -4 }, { 25218, 10, -4 }, { 24539, 10, -4 }, { 50588, 10, -4 }, { 288, 10, -2 }, { -86641, 10, -4 }, { -75477, 10, -4 }, { -71135, 10, -4 }, { -73272, 10, -4 }, { -73715, 10, -4 }, { -71417, 10, -4 }, { -49467, 10, -4 }, { -51917, 10, -4 }, { -52178, 10, -4 }, { -49901, 10, -4 }, { -30929, 10, -4 }, { 7615, 10, -4 }, { -7575, 10, -4 }, { -7603, 10, -4 }, { 25032, 10, -4 }, { 25545, 10, -4 }, { 13448, 10, -4 }, { 48656, 10, -4 }, { 49166, 10, -4 }, { 28557, 10, -4 }, { 27257, 10, -4 } }, y { { -26761, 10, -4 }, { 14478, 10, -4 }, { 51343, 10, -4 }, { -23333, 10, -4 }, { -2561, 10, -4 }, { -634, 10, -4 }, { 2689, 10, -4 }, { 3825, 10, -4 }, { 6299, 10, -4 }, { 36, 10, -3 }, { 1396, 10, -4 }, { 2715, 10, -4 }, { 3712, 10, -4 }, { -11742, 10, -4 }, { -8806, 10, -4 }, { -18049, 10, -4 }, { -10205, 10, -4 }, { -13994, 10, -4 }, { -32771, 10, -4 }, { 14221, 10, -4 }, { -16131, 10, -4 }, { -15501, 10, -4 }, { 20482, 10, -4 }, { 19294, 10, -4 }, { -19793, 10, -4 }, { -19162, 10, -4 }, { 31988, 10, -4 }, { 308, 10, -2 }, { -21308, 10, -4 }, { 37147, 10, -4 }, { 3598, 10, -4 }, { 17245, 10, -4 }, { -10416, 10, -4 }, { 4792, 10, -4 }, { 6563, 10, -4 }, { -9306, 10, -4 }, { -2312, 10, -4 }, { 13449, 10, -4 }, { 14497, 10, -4 }, { -589, 10, -4 }, { 886, 10, -3 }, { -37429, 10, -4 }, { -36117, 10, -4 }, { -36592, 10, -4 }, { -14989, 10, -4 }, { -13966, 10, -4 }, { 14457, 10, -4 }, { -21415, 10, -4 }, { -20307, 10, -4 }, { 36956, 10, -4 }, { 34705, 10, -4 } }, z { { -785, 10, -4 }, { 26151, 10, -4 }, { -3739, 10, -4 }, { 81, 10, -4 }, { -295, 10, -4 }, { -23, 10, -3 }, { -781, 10, -4 }, { -652, 10, -4 }, { -948, 10, -4 }, { -13175, 10, -4 }, { 11869, 10, -4 }, { -12713, 10, -4 }, { 11527, 10, -4 }, { -37, 10, -4 }, { -274, 10, -4 }, { -152, 10, -4 }, { -496, 10, -4 }, { -566, 10, -4 }, { 245, 10, -4 }, { -1184, 10, -4 }, { -12673, 10, -4 }, { 11477, 10, -4 }, { 10486, 10, -4 }, { -13636, 10, -4 }, { -12737, 10, -4 }, { 11412, 10, -4 }, { 9698, 10, -4 }, { -14423, 10, -4 }, { -695, 10, -4 }, { -2756, 10, -4 }, { -947, 10, -4 }, { -1394, 10, -4 }, { -13641, 10, -4 }, { -22292, 10, -4 }, { 205, 10, -2 }, { 13182, 10, -4 }, { -21347, 10, -4 }, { -13758, 10, -4 }, { 11731, 10, -4 }, { 20635, 10, -4 }, { -426, 10, -4 }, { 358, 10, -4 }, { 923, 10, -3 }, { -8531, 10, -4 }, { -22141, 10, -4 }, { 21005, 10, -4 }, { -22815, 10, -4 }, { -22284, 10, -4 }, { 2091, 10, -3 }, { 18784, 10, -4 }, { -24196, 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 "0000084D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751774, 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 { 40597, 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 { "10050765 1 18265898141173481815", "102385 1 18049724310992972554", "10675989 125 18268719492506250128", "10721379 63 18337966674635245500", "10763959 59 18336821988615030269", "10816530 90 18334580179074838052", "10930396 42 18195219197884383570", "11331351 85 17916301650194978886", "11421498 54 17604986997522488930", "11578080 2 18116162253549982198", "12166972 35 18271806778973549593", "12616971 3 18131354103528260813", "12664476 115 18041278752575512605", "12741549 16 17345743076900717402", "12788726 201 17898568679803150834", "13140716 1 18409731802727615051", "13540713 4 18115879675020241523", "13540713 5 18199460150906751487", "13590594 115 18337394816297367745", "13617811 41 18268442248430698222", "13878862 14 18336808867532522645", "13965767 371 17753592822418725836", "140371 6 18200608998491507786", "14068700 675 18130505219573042424", "14170010 4 18413384336972403448", "14400156 266 17916038875691128036", "14849402 71 18410581699018794553", "14937079 2 18410294714178934460", "14955137 171 18338525144479061786", "15081414 286 18268998574842805023", "15082195 135 18124017195511617485", "15198563 99 18122350073785786132", "15238133 3 17489318447368464801", "15439362 3 18264207083858140428", "15475509 8 17985287195543845190", "15849732 13 17561076969252669383", "15927050 60 18051136088433834086", "18365409 1 17413321161118784377", "20238998 120 18339922607179339660", "20554085 129 17772462637323254872", "20600515 1 18271253712257094214", "20642791 13 17844536500506830202", "20642791 178 18121492721125106616", "20642791 239 18044123300434886902", "21133665 82 17834967739534051748", "21304253 13 18412262801311346746", "21304303 172 18129104407694994296", "2132832 1 18272376326044951049", "22311459 1 18338235964557946791", "23559900 14 18340762723676869275", "23569943 247 17555744209537497063", "24771293 8 18202272603092720730", "24771750 20 18264502852079415286", "249057 25 17775290448428033049", "249057 3 18411982450973262639", "3178227 256 18336838506853983787", "335352 9 18410856538176237086", "3411729 13 18337104700405393008", "350125 39 18409169892008449757", "469060 322 18123201099969485800", "5104073 3 18336271240848606027", "5219985 9 18340765928207755578", "57359948 33 12607413165822952435", "57724786 102 18410294744228134785", "6371380 46 18040434374151548979", "9896288 288 17180244921463187944", "9962374 69 18412821400500444391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60727, 10, -2 }, { 1645, 10, -2 }, { 49, 10, -1 }, { 149, 10, -2 }, { 2871, 10, -2 }, { 673, 10, -2 }, { -45, 10, -2 }, { -722, 10, -2 }, { 122, 10, -2 }, { -1031, 10, -2 }, { 58, 10, -2 }, { -12, 10, -2 }, { 61, 10, -2 }, { -22, 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 { 1277962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3501, 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 { 2, 27, 7, 6, 21, 20, 15, 19, 23, 25, 16, 26, 5, 11, 3, 10, 17, 14, 24, 4, 18, 9, 22, 13, 12, 8, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "12 0.27", "13 0.27", "14 0.72", "15 0.2", "16 -0.18", "17 -0.2", "18 0.05", "19 0.18", "2 -0.18", "20 -0.02", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.18", "30 0.18", "4 -0.57", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.42", "7 0.59", "8 -0.71" } }, { 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 { 62, 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 hydrophobe", "1 4 acceptor", "1 6 donor", "1 8 acceptor", "5 7 8 15 16 17 rings", "6 18 21 22 25 26 29 rings", "6 20 23 24 27 28 30 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 } } }