PC-Compounds ::= { { id { id cid 44416537 }, 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, 49, 50, 51, 52, 53 }, element { cl, o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 28, 12, 26, 12, 13, 40, 15, 19, 44, 17, 19, 23, 26, 49, 9, 10, 12, 33, 11, 34, 35, 11, 36, 37, 38, 39, 14, 16, 15, 41, 17, 18, 42, 18, 43, 20, 21, 22, 24, 45, 25, 46, 24, 25, 47, 48, 27, 28, 29, 30, 31, 50, 32, 51, 32, 52, 53 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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, 49, 50, 51, 52, 53 }, conformers { { x { { -74597, 10, -4 }, { 64157, 10, -4 }, { -56744, 10, -4 }, { 66363, 10, -4 }, { 17484, 10, -4 }, { 13187, 10, -4 }, { -47037, 10, -4 }, { 86555, 10, -4 }, { 93715, 10, -4 }, { 92891, 10, -4 }, { 10398, 10, -3 }, { 71155, 10, -4 }, { 53125, 10, -4 }, { 42759, 10, -4 }, { 29741, 10, -4 }, { 5048, 10, -3 }, { 26792, 10, -4 }, { 3733, 10, -3 }, { 7919, 10, -4 }, { -617, 10, -3 }, { -15307, 10, -4 }, { -10653, 10, -4 }, { -33411, 10, -4 }, { -28928, 10, -4 }, { -24273, 10, -4 }, { -57592, 10, -4 }, { -71158, 10, -4 }, { -79526, 10, -4 }, { -75452, 10, -4 }, { -92188, 10, -4 }, { -88114, 10, -4 }, { -96482, 10, -4 }, { 90795, 10, -4 }, { 87886, 10, -4 }, { 97733, 10, -4 }, { 96223, 10, -4 }, { 86919, 10, -4 }, { 11248, 10, -3 }, { 107708, 10, -4 }, { 73407, 10, -4 }, { 44, 10, -1 }, { 5865, 10, -3 }, { 35377, 10, -4 }, { 15946, 10, -4 }, { -12009, 10, -4 }, { -3816, 10, -4 }, { -35363, 10, -4 }, { -27632, 10, -4 }, { -49487, 10, -4 }, { -69089, 10, -4 }, { -98832, 10, -4 }, { -91464, 10, -4 }, { -106342, 10, -4 } }, y { { -3225, 10, -4 }, { -19143, 10, -4 }, { 13949, 10, -4 }, { 4194, 10, -4 }, { -1883, 10, -4 }, { 19923, 10, -4 }, { -4211, 10, -4 }, { -9813, 10, -4 }, { -532, 10, -3 }, { -23702, 10, -4 }, { -16515, 10, -4 }, { -8981, 10, -4 }, { 8633, 10, -4 }, { -757, 10, -4 }, { 4263, 10, -4 }, { 22348, 10, -4 }, { 17868, 10, -4 }, { 2716, 10, -3 }, { 7884, 10, -4 }, { 4779, 10, -4 }, { 13477, 10, -4 }, { -6918, 10, -4 }, { -122, 10, -3 }, { 10478, 10, -4 }, { -9917, 10, -4 }, { 3265, 10, -4 }, { -2442, 10, -4 }, { -567, 10, -3 }, { -4542, 10, -4 }, { -10997, 10, -4 }, { -9869, 10, -4 }, { -13097, 10, -4 }, { -4928, 10, -4 }, { -6787, 10, -4 }, { 4846, 10, -4 }, { -28912, 10, -4 }, { -30588, 10, -4 }, { -13326, 10, -4 }, { -21797, 10, -4 }, { 1154, 10, -3 }, { -11465, 10, -4 }, { 29533, 10, -4 }, { 37836, 10, -4 }, { -1188, 10, -3 }, { 2263, 10, -3 }, { -13843, 10, -4 }, { 17699, 10, -4 }, { -1905, 10, -3 }, { -12931, 10, -4 }, { -2026, 10, -4 }, { -13565, 10, -4 }, { -11491, 10, -4 }, { -17242, 10, -4 } }, z { { 27196, 10, -4 }, { -176, 10, -3 }, { 8188, 10, -4 }, { -1629, 10, -4 }, { -23, 10, -2 }, { -2295, 10, -4 }, { -3164, 10, -4 }, { -1422, 10, -4 }, { 11486, 10, -4 }, { 807, 10, -4 }, { 8772, 10, -4 }, { -1642, 10, -4 }, { -1795, 10, -4 }, { -1961, 10, -4 }, { -2119, 10, -4 }, { -1788, 10, -4 }, { -2118, 10, -4 }, { -195, 10, -3 }, { -2401, 10, -4 }, { -2593, 10, -4 }, { 3359, 10, -4 }, { -8728, 10, -4 }, { -2962, 10, -4 }, { 3175, 10, -4 }, { -8913, 10, -4 }, { 2228, 10, -4 }, { 143, 10, -4 }, { 10826, 10, -4 }, { -12961, 10, -4 }, { 8405, 10, -4 }, { -15382, 10, -4 }, { -4699, 10, -4 }, { -10334, 10, -4 }, { 20655, 10, -4 }, { 11409, 10, -4 }, { -8207, 10, -4 }, { 6897, 10, -4 }, { 263, 10, -3 }, { 17582, 10, -4 }, { -1507, 10, -4 }, { -1973, 10, -4 }, { -1656, 10, -4 }, { -1945, 10, -4 }, { -2223, 10, -4 }, { 822, 10, -3 }, { -13573, 10, -4 }, { 7998, 10, -4 }, { -13759, 10, -4 }, { -7811, 10, -4 }, { -21408, 10, -4 }, { 16617, 10, -4 }, { -25585, 10, -4 }, { -6587, 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 "02A5BE1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 936102, 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 { 5593, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10054150 59 12979860802582655761", "10299344 5 17989210373992181117", "10666366 153 17676481744132062661", "11456790 92 17489593371902747529", "11463208 3 18114186393656269851", "11607047 141 13254527410620901604", "12013929 2 18113896045017778733", "12089408 11 18273498987271872449", "12498461 61 18059849567343658230", "12522641 33 12324239447689551280", "12592606 108 18410572881740644446", "13383665 225 13912876463337829399", "13530399 1 11097841974971991959", "14202775 3 18334580170179630379", "14251764 18 17989211482136025877", "14251764 46 17346599681888231118", "14344974 52 13407089119392132694", "14428016 248 7853576824820934063", "14617042 71 10159691413628442482", "150020 25 17095525119137558313", "15198563 99 16370999663892348773", "15247644 1 17676488341466411954", "15419008 145 17988649553963302961", "15419008 47 17385995218378340397", "15461852 350 14779551205912406179", "15510794 2 17531248387327789008", "155225 1 9727632808618091254", "15690457 1 18413668002973213718", "16728433 110 18334293197807895340", "1754911 235 11746939789198579786", "20105231 36 17676211294953819731", "20156587 128 13046212846173011992", "2026 5 18337669703474903710", "20766409 102 8935006984100541495", "20771845 65 18408041823898107572", "21102433 48 17988917890883189463", "21267235 1 18408042901411905604", "21315763 28 18413108372913909405", "21362267 20 18337952411049966243", "21362267 313 16199882661362509238", "21792934 111 18059850675355406936", "21792961 116 18113614573924546205", "21895431 317 18340484478568942758", "232437 2 18413670206265238270", "23569917 315 18261680380605539139", "23576562 1 14057583339515341135", "335352 9 18409451397482039222", "397830 11 17098066207149166481", "4017518 198 16443066106433350795", "4149490 64 18340207500464390178", "437795 160 16128651977082649015", "44280117 145 11383823876204957369", "44389302 135 17847062155777914886", "45377200 153 15864364587585883617", "4625314 4 16226055529995557775", "5028188 123 14490477508162670203", "54039377 194 18408604743173866476", "6081469 158 17967249801995517660", "636775 8 13768221523661190801", "6523845 18 17676482852465992878", "9937071 3 18333168363036884242", "9962374 69 18341325673767174326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62875, 10, -2 }, { 3877, 10, -2 }, { 205, 10, -2 }, { 123, 10, -2 }, { 866, 10, -2 }, { 61, 10, -2 }, { 6, 10, -1 }, { -2588, 10, -2 }, { 694, 10, -2 }, { 442, 10, -2 }, { -4, 10, -2 }, { -318, 10, -2 }, { -31, 10, -2 }, { -118, 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 { 1382721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3389, 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, 3, 11, 7, 2, 9, 12, 6, 4, 10, 5, 8, 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 { "43", "1 -0.18", "12 0.58", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.23", "18 -0.15", "19 0.13", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 0.54", "27 0.09", "28 0.18", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.55", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 0.03", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.55", "8 0.05" } }, { 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 { 78, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 donor", "3 5 6 19 cation", "4 8 9 10 11 rings", "5 5 6 15 17 19 rings", "6 13 14 15 16 17 18 rings", "6 20 21 22 23 24 25 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 14 } } }