PC-Compounds ::= { { id { id cid 25138015 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 11, 40, 25, 8, 15, 27, 13, 17, 30, 15, 17, 17, 24, 25, 41, 42, 10, 12, 11, 14, 20, 11, 26, 14, 28, 16, 19, 29, 21, 18, 31, 22, 25, 23, 32, 33, 34, 35, 24, 36, 23, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -24365, 10, -4 }, { -12113, 10, -4 }, { -6565, 10, -4 }, { 31491, 10, -4 }, { 12481, 10, -4 }, { 34596, 10, -4 }, { -10851, 10, -4 }, { -17244, 10, -4 }, { -38463, 10, -4 }, { -15564, 10, -4 }, { -26173, 10, -4 }, { -29533, 10, -4 }, { 25744, 10, -4 }, { -40142, 10, -4 }, { 7484, 10, -4 }, { 13155, 10, -4 }, { 25919, 10, -4 }, { 7478, 10, -4 }, { 32657, 10, -4 }, { -49929, 10, -4 }, { 15294, 10, -4 }, { 1439, 10, -3 }, { 2698, 10, -3 }, { 2892, 10, -3 }, { -5646, 10, -4 }, { -6246, 10, -4 }, { -9438, 10, -4 }, { -3098, 10, -3 }, { -49651, 10, -4 }, { 41595, 10, -4 }, { 7852, 10, -4 }, { 4247, 10, -3 }, { -52632, 10, -4 }, { -47302, 10, -4 }, { -58829, 10, -4 }, { 11176, 10, -4 }, { 10601, 10, -4 }, { 3237, 10, -3 }, { 35863, 10, -4 }, { -15212, 10, -4 }, { -6308, 10, -4 }, { -20028, 10, -4 } }, y { { 12621, 10, -4 }, { 20109, 10, -4 }, { -29393, 10, -4 }, { -14, 10, -2 }, { -15098, 10, -4 }, { -24582, 10, -4 }, { 41973, 10, -4 }, { -20316, 10, -4 }, { -2291, 10, -4 }, { -8193, 10, -4 }, { 82, 10, -3 }, { -23427, 10, -4 }, { 11449, 10, -4 }, { -14414, 10, -4 }, { -27619, 10, -4 }, { 13874, 10, -4 }, { -14322, 10, -4 }, { 26583, 10, -4 }, { 21734, 10, -4 }, { 7235, 10, -4 }, { -38959, 10, -4 }, { 36866, 10, -4 }, { 34443, 10, -4 }, { -36813, 10, -4 }, { 2912, 10, -3 }, { -5714, 10, -4 }, { -38563, 10, -4 }, { -32834, 10, -4 }, { -1699, 10, -3 }, { -1547, 10, -4 }, { 6142, 10, -4 }, { 19972, 10, -4 }, { 9025, 10, -4 }, { 16764, 10, -4 }, { 3386, 10, -4 }, { -48966, 10, -4 }, { 46956, 10, -4 }, { 42442, 10, -4 }, { -45118, 10, -4 }, { 13096, 10, -4 }, { 4985, 10, -3 }, { 4398, 10, -3 } }, z { { 1478, 10, -3 }, { -14959, 10, -4 }, { -223, 10, -4 }, { 58, 10, -4 }, { -62, 10, -4 }, { -1359, 10, -4 }, { -8159, 10, -4 }, { 651, 10, -4 }, { 2393, 10, -4 }, { 7342, 10, -4 }, { 8212, 10, -4 }, { -5168, 10, -4 }, { 981, 10, -4 }, { -4297, 10, -4 }, { -601, 10, -4 }, { -4512, 10, -4 }, { -48, 10, -3 }, { -3601, 10, -4 }, { 7387, 10, -4 }, { 3226, 10, -4 }, { -1516, 10, -4 }, { 2805, 10, -4 }, { 8299, 10, -4 }, { -1858, 10, -4 }, { -9336, 10, -4 }, { 12324, 10, -4 }, { -3564, 10, -4 }, { -10418, 10, -4 }, { -8887, 10, -4 }, { 1073, 10, -4 }, { -9974, 10, -4 }, { 11717, 10, -4 }, { 13685, 10, -4 }, { -1488, 10, -4 }, { -1867, 10, -4 }, { -1932, 10, -4 }, { 3891, 10, -4 }, { 13293, 10, -4 }, { -2563, 10, -4 }, { 18031, 10, -4 }, { -3724, 10, -4 }, { -12012, 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 "017F935F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94856, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45672, 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 { "10708813 3 18340211915627486145", "11370993 70 17980757456692607641", "11513181 2 17698170895765479902", "12038231 1 18338516455596074445", "12293681 4 18042985172060710466", "12539773 59 17775569762529817303", "12553582 1 18266747887304057070", "12788726 201 17902522480393088826", "12978246 48 17471855174245165961", "13122387 1 17617098010100127642", "13140716 1 18336262448401717130", "138480 1 18411702041343197818", "14117953 113 18193544795349720876", "14363568 33 18193866845029831706", "14790565 3 18048040954490839188", "15003188 8 18194948854397059144", "15420108 30 18127393756770834714", "19591789 44 17833269714573324221", "19930381 70 18337667620103956999", "20621476 13 18409440397458903141", "20642791 105 17186139406866746042", "20715895 44 17760634159887514615", "20764821 26 17905043660042979532", "20775438 99 17690227791853873591", "22113638 7 17689145034202720589", "22749437 52 17979637067186419305", "23559900 14 18271803548931413058", "25265897 201 17701288934395349679", "3014063 31 18192711146655694285", "352729 6 17329998400201359182", "4409770 3 17472138375836048910", "474 4 18339359798358491491", "6443956 14 18337676312748570509", "7237137 82 17687488775377894726", "9981440 41 17979629357752233450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47784, 10, -2 }, { 703, 10, -2 }, { 616, 10, -2 }, { 94, 10, -2 }, { 5, 10, 0 }, { 238, 10, -2 }, { 0, 10, 0 }, { -227, 10, -2 }, { 11, 10, -1 }, { -42, 10, -1 }, { -96, 10, -2 }, { 18, 10, -2 }, { -63, 10, -2 }, { 13, 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 { 1040516, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 128, 35, 147, 162, 153, 16, 70, 2, 108, 82, 166, 106, 18, 63, 98, 71, 90, 43, 134, 123, 160, 94, 49, 117, 79, 30, 65, 91, 107, 138, 68, 83, 152, 23, 48, 66, 130, 59, 139, 29, 125, 15, 85, 124, 149, 67, 46, 42, 167, 142, 172, 148, 3, 104, 119, 60, 58, 31, 131, 161, 36, 84, 118, 100, 169, 5, 99, 143, 27, 159, 78, 87, 114, 168, 137, 28, 86, 69, 116, 109, 6, 92, 140, 64, 154, 156, 75, 126, 57, 47, 165, 120, 155, 146, 4, 95, 171, 76, 34, 170, 144, 96, 26, 132, 39, 121, 32, 77, 61, 164, 141, 13, 110, 62, 105, 151, 9, 89, 12, 113, 72, 157, 111, 129, 17, 24, 158, 40, 93, 73, 51, 50, 80, 88, 133, 33, 163, 44, 102, 127, 97, 38, 7, 19, 25, 8, 115, 112, 150, 122, 101, 10, 54, 81, 55, 52, 74, 135, 103, 145, 136, 53, 22, 37, 20, 45, 41, 11, 21, 14, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 0.1", "14 -0.15", "15 0.41", "16 -0.15", "17 0.72", "18 0.09", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.54", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.6", "30 0.4", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.45", "41 0.37", "42 0.37", "5 -0.62", "6 -0.62", "7 -0.8", "8 0.1", "9 -0.14" } }, { 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 7 donor", "4 4 5 6 17 cation", "6 13 16 18 19 22 23 rings", "6 5 6 15 17 21 24 rings", "6 8 9 10 11 12 14 rings" } } }, count { heavy-atom 25, 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 112 } } }