PC-Compounds ::= { { id { id cid 39385 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 20, 9, 13, 8, 5, 9, 14, 17, 14, 17, 8, 10, 11, 12, 9, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 15, 16, 31, 18, 32, 19, 33, 34, 20, 35, 20, 36 }, order { single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 4, bottom 8, below 21, parity any, 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 }, conformers { { x { { -58432, 10, -4 }, { -1435, 10, -4 }, { 4292, 10, -4 }, { 21283, 10, -4 }, { 25657, 10, -4 }, { 4028, 10, -3 }, { 1237, 10, -3 }, { 7843, 10, -4 }, { 8247, 10, -4 }, { 11304, 10, -4 }, { 3683, 10, -4 }, { 27017, 10, -4 }, { -14724, 10, -4 }, { 29751, 10, -4 }, { -19125, 10, -4 }, { -23706, 10, -4 }, { 3734, 10, -3 }, { -32667, 10, -4 }, { -37248, 10, -4 }, { -41728, 10, -4 }, { 7071, 10, -4 }, { 1456, 10, -3 }, { 17553, 10, -4 }, { 987, 10, -4 }, { 66, 10, -2 }, { 4553, 10, -4 }, { -689, 10, -3 }, { 31116, 10, -4 }, { 33276, 10, -4 }, { 28081, 10, -4 }, { 28048, 10, -4 }, { -12587, 10, -4 }, { -20255, 10, -4 }, { 43923, 10, -4 }, { -36033, 10, -4 }, { -44194, 10, -4 } }, y { { -1113, 10, -4 }, { 12621, 10, -4 }, { -8407, 10, -4 }, { 9715, 10, -4 }, { 14062, 10, -4 }, { 18392, 10, -4 }, { -23223, 10, -4 }, { -9512, 10, -4 }, { 2925, 10, -4 }, { -33599, 10, -4 }, { -28129, 10, -4 }, { -2227, 10, -3 }, { 9416, 10, -4 }, { 12182, 10, -4 }, { 444, 10, -4 }, { 15167, 10, -4 }, { 19316, 10, -4 }, { -2814, 10, -4 }, { 11909, 10, -4 }, { 2918, 10, -4 }, { 266, 10, -4 }, { -43514, 10, -4 }, { -30808, 10, -4 }, { -34534, 10, -4 }, { -382, 10, -2 }, { -21572, 10, -4 }, { -28424, 10, -4 }, { -32194, 10, -4 }, { -17739, 10, -4 }, { -16307, 10, -4 }, { 9456, 10, -4 }, { -3993, 10, -4 }, { 22169, 10, -4 }, { 23957, 10, -4 }, { -9777, 10, -4 }, { 16451, 10, -4 } }, z { { -254, 10, -3 }, { 622, 10, -4 }, { 17434, 10, -4 }, { -25, 10, -2 }, { 9234, 10, -4 }, { -7815, 10, -4 }, { 83, 10, -4 }, { 5644, 10, -4 }, { -3362, 10, -4 }, { 1144, 10, -3 }, { -11561, 10, -4 }, { -4361, 10, -4 }, { -115, 10, -4 }, { -12601, 10, -4 }, { -9788, 10, -4 }, { 8811, 10, -4 }, { 5488, 10, -4 }, { -10544, 10, -4 }, { 8054, 10, -4 }, { -1623, 10, -4 }, { -13898, 10, -4 }, { 8089, 10, -4 }, { 20006, 10, -4 }, { 15032, 10, -4 }, { -14749, 10, -4 }, { -20284, 10, -4 }, { -8711, 10, -4 }, { -6567, 10, -4 }, { 3407, 10, -4 }, { -13472, 10, -4 }, { -22921, 10, -4 }, { -17192, 10, -4 }, { 16366, 10, -4 }, { 1268, 10, -3 }, { -18184, 10, -4 }, { 15075, 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 "000099D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 513843, 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 { 38308, 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 { "12532896 13 18266175222398005606", "12553582 1 17834394519052477279", "12592029 89 18335417975962784987", "12788726 201 17561089073414553801", "13009979 54 17629765560957919491", "13052359 8 18118401988864011946", "13083527 12 18043792222063268498", "13140716 1 18408319990884323746", "13533116 47 18340767053757900763", "14955137 171 17985829233697283718", "15238133 3 16414079565230437041", "15375358 24 17095520695669526125", "15502722 9 18336267851195859431", "16945 1 18116430341298357874", "1813 80 17838621058966609926", "19422 9 18200316507450677513", "204376 136 18260831561095012564", "20567600 347 18408323306414225858", "20600515 1 17192346734331648494", "20645477 70 18338511937844412799", "21054139 6 18268418221897782191", "21524375 3 18408882971060336176", "2255824 54 18337393716917446182", "23419403 2 17757318913027916674", "23559900 14 17842556241647812031", "23598291 2 18057616364785336889", "238 59 18339658775453001090", "3060560 45 18333734649757953388", "312423 11 18129387008068998977", "33824 294 18408602556792874011", "42630746 31 18411134723434247830", "4340502 62 18186523228828009987", "458136 41 18335149682383130400", "474 4 18334299794128400308", "5104073 3 18339930303892304801", "59755656 520 18338228397025583364", "6138700 20 18266184938163051870", "633830 44 18272374208478276900", "7097593 13 17765158267793371099", "7364860 26 18270399378219991278", "81228 2 17688302813044180320", "81539 233 18187361038701371590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38678, 10, -2 }, { 834, 10, -2 }, { 309, 10, -2 }, { 124, 10, -2 }, { 93, 10, -1 }, { 25, 10, -1 }, { 1, 10, -1 }, { -365, 10, -2 }, { -96, 10, -2 }, { -368, 10, -2 }, { 34, 10, -2 }, { -23, 10, -2 }, { 23, 10, -2 }, { -73, 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 { 806072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2234, 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, 64, 62, 65, 55, 42, 47, 35, 29, 18, 59, 68, 53, 38, 66, 14, 57, 36, 43, 16, 39, 13, 54, 20, 60, 50, 49, 25, 32, 40, 63, 11, 19, 67, 58, 22, 48, 46, 12, 44, 52, 15, 56, 5, 69, 41, 61, 45, 28, 31, 37, 17, 3, 8, 21, 27, 26, 23, 4, 30, 51, 9, 10, 24, 6, 7, 2, 33, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "13 0.08", "14 0.04", "15 -0.15", "16 -0.15", "17 0.37", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.18", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.31", "5 -0.71", "6 -0.57", "7 0.06", "8 0.45", "9 0.6" } }, { 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 { 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 { "7", "1 2 acceptor", "1 3 acceptor", "3 4 6 14 cation", "3 5 6 17 cation", "4 7 10 11 12 hydrophobe", "5 4 5 6 14 17 rings", "6 13 15 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }