PC-Compounds ::= { { id { id cid 67249263 }, 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 }, element { o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 36, 16, 19, 18, 20, 18, 6, 10, 14, 7, 8, 9, 28, 29, 12, 13, 11, 30, 31, 12, 15, 13, 18, 32, 17, 33, 16, 34, 17, 35, 21, 37, 38, 24, 39, 40, 22, 23, 25, 41, 26, 42, 43, 44, 45, 27, 46, 27, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 35496, 10, -4 }, { -37629, 10, -4 }, { 64891, 10, -4 }, { 60935, 10, -4 }, { 3388, 10, -4 }, { 17047, 10, -4 }, { 27285, 10, -4 }, { 19748, 10, -4 }, { 41209, 10, -4 }, { -2509, 10, -4 }, { 43436, 10, -4 }, { 7464, 10, -4 }, { 33311, 10, -4 }, { -4067, 10, -4 }, { -16739, 10, -4 }, { -23894, 10, -4 }, { -17469, 10, -4 }, { 57349, 10, -4 }, { -42984, 10, -4 }, { 78815, 10, -4 }, { -57932, 10, -4 }, { -65691, 10, -4 }, { -64069, 10, -4 }, { 85884, 10, -4 }, { -79587, 10, -4 }, { -77963, 10, -4 }, { -85722, 10, -4 }, { 27704, 10, -4 }, { 24653, 10, -4 }, { 48758, 10, -4 }, { 42568, 10, -4 }, { 5874, 10, -4 }, { 125, 10, -3 }, { -2086, 10, -3 }, { -23545, 10, -4 }, { 26997, 10, -4 }, { -40583, 10, -4 }, { -39475, 10, -4 }, { 83058, 10, -4 }, { 80034, 10, -4 }, { -61032, 10, -4 }, { -5814, 10, -3 }, { 81628, 10, -4 }, { 84597, 10, -4 }, { 96575, 10, -4 }, { -85628, 10, -4 }, { -82742, 10, -4 }, { -96541, 10, -4 } }, y { { -24532, 10, -4 }, { 7626, 10, -4 }, { 2423, 10, -4 }, { -17105, 10, -4 }, { 8841, 10, -4 }, { 7052, 10, -4 }, { 1765, 10, -3 }, { -6376, 10, -4 }, { 13003, 10, -4 }, { -3615, 10, -4 }, { -1989, 10, -4 }, { -1312, 10, -3 }, { -10902, 10, -4 }, { 20546, 10, -4 }, { -4144, 10, -4 }, { 7187, 10, -4 }, { 19996, 10, -4 }, { -6683, 10, -4 }, { -5259, 10, -4 }, { -761, 10, -4 }, { -4269, 10, -4 }, { -5637, 10, -4 }, { -198, 10, -3 }, { 10257, 10, -4 }, { -4718, 10, -4 }, { -1061, 10, -4 }, { -243, 10, -3 }, { 19708, 10, -4 }, { 27015, 10, -4 }, { 18187, 10, -4 }, { 16392, 10, -4 }, { -23681, 10, -4 }, { 29814, 10, -4 }, { -13996, 10, -4 }, { 2889, 10, -3 }, { -29162, 10, -4 }, { -12185, 10, -4 }, { -9457, 10, -4 }, { -1623, 10, -4 }, { -10281, 10, -4 }, { -7397, 10, -4 }, { -867, 10, -4 }, { 11359, 10, -4 }, { 19876, 10, -4 }, { 8144, 10, -4 }, { -5777, 10, -4 }, { 728, 10, -4 }, { -1711, 10, -4 } }, z { { 1845, 10, -4 }, { 1275, 10, -4 }, { -5233, 10, -4 }, { 6556, 10, -4 }, { 3317, 10, -4 }, { 3614, 10, -4 }, { 6012, 10, -4 }, { 1763, 10, -4 }, { 1174, 10, -4 }, { 1089, 10, -4 }, { 1485, 10, -4 }, { 122, 10, -4 }, { 1705, 10, -4 }, { 4909, 10, -4 }, { 334, 10, -4 }, { 1841, 10, -4 }, { 423, 10, -3 }, { 1386, 10, -4 }, { -1066, 10, -4 }, { -6181, 10, -4 }, { -1928, 10, -4 }, { 9583, 10, -4 }, { -14243, 10, -4 }, { -13786, 10, -4 }, { 8779, 10, -4 }, { -15047, 10, -4 }, { -3537, 10, -4 }, { 16781, 10, -4 }, { 979, 10, -4 }, { 7217, 10, -4 }, { -9187, 10, -4 }, { -1596, 10, -4 }, { 6676, 10, -4 }, { -1426, 10, -4 }, { 5428, 10, -4 }, { 2638, 10, -4 }, { 7126, 10, -4 }, { -10601, 10, -4 }, { 3885, 10, -4 }, { -11469, 10, -4 }, { 19243, 10, -4 }, { -23283, 10, -4 }, { -23814, 10, -4 }, { -8713, 10, -4 }, { -14697, 10, -4 }, { 17742, 10, -4 }, { -24635, 10, -4 }, { -4164, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0402246F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679322, 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 { 40784, 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 18051696546725546107", "10076449 9 18273497879154518425", "10299344 5 17917993880368642911", "11315181 36 18040437686114191449", "11638347 137 13183027319526144732", "11963148 33 18342167882163080766", "12166972 35 18040999548375881101", "12516196 113 18060132155344009217", "13673619 4 18131067130181866513", "13685833 64 18410855452034151547", "14123256 10 18409168813649430886", "14170010 4 18411133662862376816", "14251764 18 18343303656193130112", "14251764 46 18410012143299598695", "1454969 45 18343584040322227926", "15131766 46 16300658580406136638", "15183329 4 18412538808921517531", "15419008 47 17603859005982703013", "15483637 11 18121498218388963531", "15840311 113 11671773884595291506", "15849732 13 17458345251505065839", "16087824 20 18341332202803688481", "17492 89 18054226518876677450", "18006028 8 18201717354063224617", "20028762 73 17917706903101541959", "2026 5 17130158503532966694", "20554085 129 14634865384139994960", "21049683 271 18409452509499682728", "21095086 128 16056881329461366950", "21150785 3 17022904557591747788", "21236236 1 18341611470235813385", "21267235 1 18343305859585433192", "21403212 168 9151177540745220676", "21792934 111 18272639143942008937", "21792961 116 18260541182645588743", "22224240 67 16630520739523837575", "22311459 1 18343019990920547094", "232437 2 18412825803464128831", "23522609 53 17916047783585442169", "23559900 14 18334855073317528537", "246663 6 16988847181000893964", "249057 3 18343020029437979534", "255183 451 17915188910390542766", "3004659 81 18260542338276725497", "335352 9 18341611546864307599", "34797466 226 16917348152551570960", "4017518 198 16415481562762630711", "4325135 7 18412545413863605933", "5028188 123 16917348168681667220", "5104073 3 18200588073420898489", "5219985 9 18202562878289109537", "5969126 39 18411695457849806309", "59755656 215 18409728443551395559", "6081469 158 17676203551296297558", "6691757 9 16200435789606849039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52719, 10, -2 }, { 2603, 10, -2 }, { 168, 10, -2 }, { 99, 10, -2 }, { 1162, 10, -2 }, { 23, 10, -2 }, { 28, 10, -2 }, { -402, 10, -2 }, { 765, 10, -2 }, { -186, 10, -2 }, { -32, 10, -2 }, { 77, 10, -2 }, { 4, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1158185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2845, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 53, 42, 4, 15, 59, 35, 18, 7, 29, 45, 34, 37, 50, 24, 60, 1, 36, 61, 46, 47, 55, 56, 40, 31, 13, 52, 38, 39, 32, 25, 17, 64, 44, 9, 12, 43, 28, 16, 58, 19, 30, 11, 8, 62, 51, 33, 21, 48, 14, 10, 41, 57, 27, 22, 20, 5, 26, 49, 63, 6, 54, 2, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.53", "10 -0.2", "11 -0.12", "12 -0.15", "13 0.12", "14 -0.18", "15 -0.11", "16 0.08", "17 -0.15", "18 0.71", "19 0.42", "2 -0.36", "20 0.28", "21 -0.14", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.43", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.57", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.33", "6 -0.33", "7 0.18", "8 -0.05", "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 { 64, 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 donor", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "5 5 6 8 10 12 rings", "6 21 22 23 25 26 27 rings", "6 5 10 14 15 16 17 rings", "6 6 7 8 9 11 13 rings" } } }, count { heavy-atom 27, 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 8 } } }