PC-Compounds ::= { { id { id cid 46223650 }, 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 }, element { o, o, 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, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 10, 21, 9, 11, 34, 35, 6, 7, 8, 9, 15, 16, 12, 22, 13, 23, 14, 24, 11, 12, 13, 17, 25, 26, 17, 27, 18, 28, 19, 29, 30, 20, 31, 20, 32, 33, 36, 37, 38 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 4, lbottom 24, right 14, rtop 27, rbottom 17, parity opposite, type planar }, planar { left 11, ltop 3, lbottom 9, right 17, rtop 14, rbottom 30, parity same, type planar } }, 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 }, conformers { { x { { 69338, 10, -4 }, { -33576, 10, -4 }, { -19153, 10, -4 }, { 29928, 10, -4 }, { -4259, 10, -3 }, { 3407, 10, -3 }, { 39032, 10, -4 }, { 15936, 10, -4 }, { -31737, 10, -4 }, { 56417, 10, -4 }, { -18726, 10, -4 }, { 47313, 10, -4 }, { 52276, 10, -4 }, { 5619, 10, -4 }, { -39478, 10, -4 }, { -5592, 10, -3 }, { -8, 10, -1 }, { -49697, 10, -4 }, { -66139, 10, -4 }, { -63027, 10, -4 }, { 78113, 10, -4 }, { 27405, 10, -4 }, { 35966, 10, -4 }, { 14178, 10, -4 }, { 50499, 10, -4 }, { 58816, 10, -4 }, { 7088, 10, -4 }, { -29204, 10, -4 }, { -58537, 10, -4 }, { -9344, 10, -4 }, { -47277, 10, -4 }, { -7652, 10, -3 }, { -70983, 10, -4 }, { -27991, 10, -4 }, { -10705, 10, -4 }, { 79297, 10, -4 }, { 74978, 10, -4 }, { 87967, 10, -4 } }, y { { -5701, 10, -4 }, { 21874, 10, -4 }, { 5496, 10, -4 }, { 2567, 10, -4 }, { 1224, 10, -4 }, { 3477, 10, -4 }, { -1117, 10, -4 }, { 5482, 10, -4 }, { 11313, 10, -4 }, { -2985, 10, -4 }, { 8222, 10, -4 }, { 701, 10, -4 }, { -3893, 10, -4 }, { 5342, 10, -4 }, { -12358, 10, -4 }, { 5318, 10, -4 }, { 8208, 10, -4 }, { -21845, 10, -4 }, { -4168, 10, -4 }, { -17749, 10, -4 }, { -9409, 10, -4 }, { 6512, 10, -4 }, { -1887, 10, -4 }, { 7767, 10, -4 }, { 1468, 10, -4 }, { -6701, 10, -4 }, { 2826, 10, -4 }, { -15887, 10, -4 }, { 15857, 10, -4 }, { 10469, 10, -4 }, { -32422, 10, -4 }, { -982, 10, -4 }, { -25136, 10, -4 }, { 5875, 10, -4 }, { 3218, 10, -4 }, { -1294, 10, -4 }, { -18781, 10, -4 }, { -11201, 10, -4 } }, z { { -623, 10, -3 }, { 7553, 10, -4 }, { -18593, 10, -4 }, { 3841, 10, -4 }, { 1162, 10, -4 }, { -9447, 10, -4 }, { 13748, 10, -4 }, { 7411, 10, -4 }, { 1571, 10, -4 }, { -2925, 10, -4 }, { -523, 10, -3 }, { -12831, 10, -4 }, { 10364, 10, -4 }, { -1186, 10, -4 }, { 507, 10, -4 }, { 143, 10, -3 }, { 2903, 10, -4 }, { 121, 10, -4 }, { 1047, 10, -4 }, { 391, 10, -4 }, { 4393, 10, -4 }, { -17464, 10, -4 }, { 24152, 10, -4 }, { 17906, 10, -4 }, { -23192, 10, -4 }, { 18549, 10, -4 }, { -1163, 10, -3 }, { 443, 10, -4 }, { 1893, 10, -4 }, { 13475, 10, -4 }, { -353, 10, -4 }, { 1248, 10, -4 }, { 97, 10, -4 }, { -23517, 10, -4 }, { -23665, 10, -4 }, { 11653, 10, -4 }, { 9116, 10, -4 }, { -32, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C1512200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 758678, 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 { 30446, 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 { "10 15 17489863860859490432", "10087517 78 10375878463407429371", "10299344 5 18187085048392759594", "106641 1 14405182898502496631", "10968037 39 14923945648298192353", "11315181 36 18409169917978629185", "11524674 6 17418092139792712991", "11646440 116 16415479350870010642", "117890 112 9943811083904966576", "11963148 33 18335695057405515954", "12091667 2 17168146711127548009", "12166972 35 17894633664857385572", "12236239 1 18040719172905068461", "12596602 18 18411135848958656080", "12616971 3 16845281770324986812", "13073987 5 16629974213662181122", "13288520 33 18408322198977113225", "13533116 47 12901810719279259440", "13668630 136 18333733494743955822", "13685833 64 17989207040896891488", "13885169 127 18343021056452361689", "14123256 10 16588024615078327990", "1420 363 17989489623331696616", "14251752 14 17313373523055270661", "14251764 18 12823292403347522848", "14556957 393 15719684155854309222", "14729087 3 8935002559602828667", "15183329 4 16950278520347965130", "15348495 7 16988274395345881755", "15352257 5 18341614793775758814", "15716309 27 18131631201015516078", "17844677 252 18201723959354089816", "17857418 61 18040713666741008322", "18222031 100 17967246524672011925", "18927931 339 18343582963150340103", "19433438 28 17846776299891857288", "200 152 16732979821574769669", "21033648 29 16343409614738049625", "21054139 6 18186519912765487858", "21150785 3 15213020465990258163", "21267235 1 18262241123097965139", "21315759 40 18186804647869834506", "21623969 137 17060626585780807662", "220451 1 18113899329850037329", "22061861 79 14562804439335772098", "221357 26 16225764108523514524", "2297311 6 18343868814213779361", "2303208 19 17418103100269137868", "23035841 295 18335422370046716035", "23081809 10 16805599223189324704", "23522609 53 17970657158096829684", "23559900 14 18266173019370420521", "2767999 5 10663825169795632483", "29717793 49 17676491636037804926", "3004659 81 18114179765381416960", "3009799 131 13262395570197310239", "3178227 256 16845570916740814730", "351380 3 18186516627009686323", "4325135 7 17967250884042503990", "5104073 3 17059225734662588754", "5283156 175 18040152902925927506", "559249 180 18335419076487288383", "5718773 13 17986385819121368975", "59755656 215 18413672400471722319", "7495541 125 18412263969395212992", "8863177 126 18058727038869721330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 211, 10, -1 }, { 151, 10, -2 }, { 111, 10, -2 }, { 1262, 10, -2 }, { 3, 10, -1 }, { 18, 10, -2 }, { 942, 10, -2 }, { -45, 10, -2 }, { -271, 10, -2 }, { -13, 10, -2 }, { 105, 10, -2 }, { -14, 10, -2 }, { -44, 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 { 883983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2308, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 6, 5, 7, 17, 3, 18, 2, 4, 16, 15, 12, 14, 8, 11, 9, 13 } } } } }, 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 -0.36", "10 0.08", "11 0.11", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 0.03", "5 0.09", "6 -0.15", "7 -0.15", "8 -0.18", "9 0.47" } }, { 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 { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 4 6 7 10 12 13 rings", "6 5 15 16 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }