PC-Compounds ::= { { id { id cid 790989 }, 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 }, element { cl, s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 13, 16, 9, 13, 15, 31, 32, 22, 7, 8, 9, 23, 8, 24, 25, 26, 27, 10, 11, 28, 12, 14, 13, 15, 17, 18, 16, 22, 19, 29, 20, 30, 21, 33, 21, 34 }, order { single, single, single, double, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -59096, 10, -4 }, { 2643, 10, -3 }, { 28381, 10, -4 }, { -12288, 10, -4 }, { 6938, 10, -4 }, { 30542, 10, -4 }, { 2916, 10, -3 }, { 41396, 10, -4 }, { 21938, 10, -4 }, { 8229, 10, -4 }, { 161, 10, -4 }, { 6269, 10, -4 }, { 20157, 10, -4 }, { -14204, 10, -4 }, { 949, 10, -4 }, { 10773, 10, -4 }, { -20543, 10, -4 }, { -21793, 10, -4 }, { -34416, 10, -4 }, { -35667, 10, -4 }, { -41979, 10, -4 }, { 8662, 10, -4 }, { 32771, 10, -4 }, { 30222, 10, -4 }, { 22318, 10, -4 }, { 42606, 10, -4 }, { 50669, 10, -4 }, { 3844, 10, -4 }, { -148, 10, -2 }, { -17034, 10, -4 }, { -19727, 10, -4 }, { -15666, 10, -4 }, { -39199, 10, -4 }, { -41432, 10, -4 } }, y { { -11799, 10, -4 }, { 2258, 10, -3 }, { -3902, 10, -4 }, { 22569, 10, -4 }, { 54897, 10, -4 }, { -27914, 10, -4 }, { -38871, 10, -4 }, { -30184, 10, -4 }, { -15758, 10, -4 }, { -17536, 10, -4 }, { -6262, 10, -4 }, { 6434, 10, -4 }, { 6739, 10, -4 }, { -76, 10, -2 }, { 19676, 10, -4 }, { 29331, 10, -4 }, { -9051, 10, -4 }, { -7452, 10, -4 }, { -10352, 10, -4 }, { -8751, 10, -4 }, { -10201, 10, -4 }, { 43408, 10, -4 }, { -31054, 10, -4 }, { -49082, 10, -4 }, { -37733, 10, -4 }, { -23226, 10, -4 }, { -34567, 10, -4 }, { -27465, 10, -4 }, { -9182, 10, -4 }, { -6324, 10, -4 }, { 15722, 10, -4 }, { 32118, 10, -4 }, { -11471, 10, -4 }, { -8612, 10, -4 } }, z { { 1296, 10, -4 }, { -846, 10, -4 }, { -271, 10, -3 }, { 1165, 10, -4 }, { 2339, 10, -4 }, { -4418, 10, -4 }, { 5651, 10, -4 }, { 5605, 10, -4 }, { -3165, 10, -4 }, { -2575, 10, -4 }, { -1404, 10, -4 }, { -872, 10, -4 }, { -1574, 10, -4 }, { -746, 10, -4 }, { 286, 10, -4 }, { 419, 10, -4 }, { 11608, 10, -4 }, { -12466, 10, -4 }, { 12242, 10, -4 }, { -11833, 10, -4 }, { 522, 10, -4 }, { 1477, 10, -4 }, { -14588, 10, -4 }, { 218, 10, -3 }, { 13975, 10, -4 }, { 1382, 10, -3 }, { 2111, 10, -4 }, { -3072, 10, -4 }, { 20843, 10, -4 }, { -2218, 10, -3 }, { 1093, 10, -4 }, { 1976, 10, -4 }, { 21938, 10, -4 }, { -21047, 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 "000C11CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 574058, 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 { 35597, 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 { "10074138 170 17399774026707021986", "10411042 1 18338798892667240510", "1100329 8 18049161060074946209", "11265709 11 18339079272653981606", "11578080 2 17415809484653872233", "11582403 64 16454818923181040079", "12107183 9 18269847411357919435", "12236239 1 17632584893903490967", "12293681 4 17978503136107614301", "12553582 1 18340775831980853942", "12730499 353 18120101834283678155", "12788726 201 17976274438675204442", "13004483 165 18195796384588799250", "13009979 54 17846511304815613083", "13052359 8 17472695828299474436", "13134695 92 18410290307020295215", "13140716 1 17906732857890630944", "13533116 47 18336835286029457651", "13540713 5 17682976392795494022", "13583140 156 18264781024617190791", "13590594 115 18266466404243950889", "138480 1 18410856568377690068", "13911987 19 18044684077108411422", "13955234 65 18266182914679385755", "14790565 3 18121795077690465604", "14844126 61 17833534713939807130", "14866123 147 17256521920757280827", "15042514 8 17906737994639861795", "15230672 131 17614006618366897748", "16087824 20 17907017275664653701", "16945 1 18339361993033512484", "1813 80 18129393609054561798", "20739085 24 18271258143919596939", "20832881 197 18188493458996830419", "21041028 32 18338518517185839783", "21049683 271 18187939407930387886", "21344244 78 18272922830684205563", "21478907 32 18193556658059688083", "22033318 11 17840625576876180721", "2255824 54 18198627828903841318", "23175994 123 18335985264329541039", "23419403 2 17700381763912995456", "23559900 14 18337672026814678307", "23598288 3 17542536849967031974", "23845131 108 17616815874078768587", "2748010 2 18341040810066639268", "283562 15 18046067060504276034", "3091708 16 9140577157916103920", "3421961 26 18410573989547132603", "474 4 18053667155336492793", "54173680 148 17905890275717837598", "58807428 26 17981872344793829632", "59025328 239 17626058102227849015", "621550 34 17901954368051838571", "633830 44 17769106974799983869", "6442390 28 17472429123662767995", "7399639 24 17613443663584842931", "7471813 234 18342726395614777167", "77188 2 18410855421568577164", "81228 2 17904762176745456970", "8272917 22 18268998751036028351", "84936 182 17699008706251199441", "9981440 41 17690554617116033697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44353, 10, -2 }, { 776, 10, -2 }, { 568, 10, -2 }, { 94, 10, -2 }, { 1067, 10, -2 }, { 658, 10, -2 }, { 0, 10, 0 }, { -712, 10, -2 }, { -43, 10, -2 }, { -771, 10, -2 }, { -88, 10, -2 }, { 62, 10, -2 }, { -33, 10, -2 }, { -21, 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 { 966387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 246, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 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 { "31", "1 -0.18", "10 -0.15", "13 0.3", "15 0.08", "16 0.06", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.18", "22 0.54", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.4", "32 0.4", "33 0.15", "34 0.15", "4 -0.88", "5 -0.56", "6 -0.07", "7 -0.2", "8 -0.2", "9 0.28" } }, { 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 { 26, 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 { "7", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 2 12 13 15 16 rings", "6 14 17 18 19 20 21 rings", "6 3 9 10 11 12 13 rings" } } }, count { heavy-atom 22, 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 1 } } }