PC-Compounds ::= { { id { id cid 70144197 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 20, 9, 10, 16, 7, 9, 11, 20, 36, 24, 43, 44, 7, 12, 13, 10, 11, 14, 15, 17, 27, 28, 29, 14, 30, 15, 31, 32, 33, 18, 34, 19, 35, 19, 37, 38, 21, 22, 23, 24, 39, 25, 40, 26, 26, 41, 42 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 34022, 10, -4 }, { -50673, 10, -4 }, { -42466, 10, -4 }, { 29478, 10, -4 }, { 77548, 10, -4 }, { -19908, 10, -4 }, { -33036, 10, -4 }, { 5695, 10, -4 }, { -53034, 10, -4 }, { -37839, 10, -4 }, { 19385, 10, -4 }, { -13324, 10, -4 }, { -13688, 10, -4 }, { -523, 10, -4 }, { -887, 10, -4 }, { -6011, 10, -3 }, { -65902, 10, -4 }, { -72208, 10, -4 }, { -7508, 10, -3 }, { 36047, 10, -4 }, { 46379, 10, -4 }, { 5705, 10, -3 }, { 45413, 10, -4 }, { 66755, 10, -4 }, { 55117, 10, -4 }, { 6579, 10, -3 }, { -33495, 10, -4 }, { 1986, 10, -3 }, { 21888, 10, -4 }, { -17923, 10, -4 }, { -18611, 10, -4 }, { 4483, 10, -4 }, { 3864, 10, -4 }, { -57311, 10, -4 }, { -68156, 10, -4 }, { 32006, 10, -4 }, { -79897, 10, -4 }, { -84921, 10, -4 }, { 57894, 10, -4 }, { 37108, 10, -4 }, { 54329, 10, -4 }, { 73281, 10, -4 }, { 8458, 10, -3 }, { 78244, 10, -4 } }, y { { -7868, 10, -4 }, { 8942, 10, -4 }, { -5007, 10, -4 }, { -1564, 10, -3 }, { 18264, 10, -4 }, { -8211, 10, -4 }, { -2546, 10, -4 }, { -19287, 10, -4 }, { 1978, 10, -4 }, { 6019, 10, -4 }, { -25205, 10, -4 }, { -10633, 10, -4 }, { -11327, 10, -4 }, { -16171, 10, -4 }, { -16865, 10, -4 }, { 17136, 10, -4 }, { 3501, 10, -4 }, { 18511, 10, -4 }, { 11412, 10, -4 }, { -7656, 10, -4 }, { 151, 10, -3 }, { 5568, 10, -4 }, { 6051, 10, -4 }, { 14168, 10, -4 }, { 1465, 10, -3 }, { 18707, 10, -4 }, { 10283, 10, -4 }, { -33506, 10, -4 }, { -29387, 10, -4 }, { -8442, 10, -4 }, { -9491, 10, -4 }, { -18015, 10, -4 }, { -19242, 10, -4 }, { 22134, 10, -4 }, { -1743, 10, -4 }, { -15348, 10, -4 }, { 24763, 10, -4 }, { 12693, 10, -4 }, { 2029, 10, -4 }, { 3403, 10, -4 }, { 18249, 10, -4 }, { 25423, 10, -4 }, { 24511, 10, -4 }, { 14989, 10, -4 } }, z { { -17559, 10, -4 }, { -5885, 10, -4 }, { 9553, 10, -4 }, { 3816, 10, -4 }, { -10955, 10, -4 }, { -63, 10, -4 }, { -103, 10, -4 }, { 4, 10, -4 }, { 5938, 10, -4 }, { -9727, 10, -4 }, { 36, 10, -4 }, { -1212, 10, -3 }, { 12027, 10, -4 }, { -12088, 10, -4 }, { 12061, 10, -4 }, { -12017, 10, -4 }, { 11892, 10, -4 }, { -6354, 10, -4 }, { 601, 10, -3 }, { -5447, 10, -4 }, { 24, 10, -4 }, { -799, 10, -3 }, { 13178, 10, -4 }, { -2851, 10, -4 }, { 18317, 10, -4 }, { 10304, 10, -4 }, { -18677, 10, -4 }, { 7182, 10, -4 }, { -9785, 10, -4 }, { -21724, 10, -4 }, { 21548, 10, -4 }, { -21556, 10, -4 }, { 21543, 10, -4 }, { -2121, 10, -3 }, { 21111, 10, -4 }, { 13634, 10, -4 }, { -10727, 10, -4 }, { 10387, 10, -4 }, { -18241, 10, -4 }, { 19653, 10, -4 }, { 28535, 10, -4 }, { 14421, 10, -4 }, { -7239, 10, -4 }, { -20498, 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 "042E50C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752994, 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 { 45787, 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 17676209078196559581", "10006869 2 18339350860837003324", "10638233 991 17632293441854629441", "10666366 153 11095883744999285945", "10692045 39 17822559513883997250", "10753850 27 9007061262063916454", "10939801 23 17386011719331364196", "12596602 18 16298379163304332224", "12633257 1 16443346515978459438", "12895836 83 18060133262839215519", "12954195 1 12175634940852979483", "13668630 136 10519981561139186605", "13685833 64 8574711308258439942", "13690498 29 16342277276907670599", "13955234 65 18192429667131874283", "14123256 34 9799691514841233929", "14251764 18 16443068317586691223", "14294032 229 18336833116195500514", "14359421 15 12103580675156613900", "14461889 52 17894922827867663379", "14565420 104 18114177510634889674", "14598715 104 18260537893328959261", "14681490 219 17418375783210904632", "14739800 52 18188758453682437937", "14840074 17 17774999064587561741", "14931854 50 17489593363782694296", "15064981 194 17702395141475777456", "15183329 4 16272211881410269105", "15238133 3 17822017540587090350", "15575132 122 17703228404535370289", "15705408 1 15624497291861716233", "16994733 274 18411695470438783353", "1768 124 12901546845083510648", "1768 4 18340496637889759897", "18335252 114 17775284941984462756", "19427546 20 18059285587062277343", "20105231 36 14189569768139573893", "2026 5 9655577401188671433", "21033648 29 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8790878601404169258", "5080951 261 16298667304645546715", "5104073 3 16879354403525490873", "513202 73 12035441740686127407", "54039377 194 8430326749341865360", "543368 44 18272369755324632305", "5718773 13 7997673295830305553", "59682541 35 17968385619414200865", "59682541 52 16558760001325803612", "6438161 24 10735876153767972660", "6697151 62 17396109380153765935", "6898599 12 17416957512158546142", "9689198 14 18259707808961767104", "9962374 69 11170208604105037226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50927, 10, -2 }, { 2293, 10, -2 }, { 227, 10, -2 }, { 149, 10, -2 }, { 178, 10, -2 }, { 33, 10, -2 }, { 8, 10, -2 }, { -2104, 10, -2 }, { 32, 10, -2 }, { -148, 10, -2 }, { -5, 10, -2 }, { -59, 10, -2 }, { -17, 10, -2 }, { 129, 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 { 1129563, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2721, 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 { 1, 34, 21, 24, 16, 10, 29, 23, 28, 26, 32, 8, 11, 3, 27, 13, 14, 33, 20, 18, 35, 4, 17, 30, 15, 25, 6, 31, 36, 19, 9, 2, 7, 5, 12, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 -0.3", "11 0.44", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.18", "17 -0.11", "18 -0.15", "19 -0.15", "2 0.33", "20 0.54", "21 0.09", "22 -0.15", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "5 -0.9", "6 0.05", "7 0.17", "8 -0.14", "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 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 9 cation", "5 2 3 7 9 10 rings", "6 2 9 16 17 18 19 rings", "6 21 22 23 24 25 26 rings", "6 6 8 12 13 14 15 rings" } } }, count { heavy-atom 26, 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 2 } } }