PC-Compounds ::= { { id { id cid 163844 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23 }, aid2 { 15, 22, 23, 4, 13, 34, 15, 17, 12, 16, 7, 12, 13, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 14, 15, 16, 35, 18, 19, 20, 36, 21, 37, 22, 38, 22, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -8281, 10, -4 }, { -62353, 10, -4 }, { 128, 10, -3 }, { -8762, 10, -4 }, { 34329, 10, -4 }, { 26317, 10, -4 }, { 29171, 10, -4 }, { 37043, 10, -4 }, { 52047, 10, -4 }, { 55865, 10, -4 }, { 5104, 10, -3 }, { 3655, 10, -3 }, { 13399, 10, -4 }, { 11217, 10, -4 }, { -3219, 10, -4 }, { 21598, 10, -4 }, { -22369, 10, -4 }, { -32488, 10, -4 }, { -25877, 10, -4 }, { -45886, 10, -4 }, { -39275, 10, -4 }, { -4928, 10, -3 }, { -72067, 10, -4 }, { 34406, 10, -4 }, { 19758, 10, -4 }, { 35779, 10, -4 }, { 32928, 10, -4 }, { 56201, 10, -4 }, { 56873, 10, -4 }, { 52278, 10, -4 }, { 66824, 10, -4 }, { 57118, 10, -4 }, { 52735, 10, -4 }, { 613, 10, -4 }, { 20206, 10, -4 }, { -30376, 10, -4 }, { -18472, 10, -4 }, { -53151, 10, -4 }, { -41866, 10, -4 }, { -70994, 10, -4 }, { -71917, 10, -4 }, { -81912, 10, -4 } }, y { { 27572, 10, -4 }, { -11546, 10, -4 }, { -555, 10, -3 }, { 3963, 10, -4 }, { 19531, 10, -4 }, { -3445, 10, -4 }, { -18003, 10, -4 }, { -24487, 10, -4 }, { -21617, 10, -4 }, { -6956, 10, -4 }, { 2254, 10, -4 }, { 616, 10, -3 }, { 1354, 10, -4 }, { 14893, 10, -4 }, { 16676, 10, -4 }, { 2375, 10, -3 }, { 26, 10, -4 }, { 9536, 10, -4 }, { -13428, 10, -4 }, { 5659, 10, -4 }, { -17304, 10, -4 }, { -7761, 10, -4 }, { -1278, 10, -4 }, { -19175, 10, -4 }, { -23506, 10, -4 }, { -35362, 10, -4 }, { -21541, 10, -4 }, { -2522, 10, -3 }, { -27514, 10, -4 }, { -344, 10, -3 }, { -645, 10, -3 }, { 11392, 10, -4 }, { -2227, 10, -4 }, { -14712, 10, -4 }, { 34359, 10, -4 }, { 20078, 10, -4 }, { -21219, 10, -4 }, { 13578, 10, -4 }, { -2777, 10, -3 }, { 3474, 10, -4 }, { 6004, 10, -4 }, { -6068, 10, -4 } }, z { { -3074, 10, -4 }, { -125, 10, -4 }, { 2753, 10, -4 }, { 378, 10, -4 }, { 822, 10, -4 }, { 3672, 10, -4 }, { 6098, 10, -4 }, { -5292, 10, -4 }, { -4869, 10, -4 }, { -6876, 10, -4 }, { 4319, 10, -4 }, { 2896, 10, -4 }, { 207, 10, -3 }, { 15, 10, -3 }, { -1136, 10, -4 }, { -512, 10, -4 }, { 255, 10, -4 }, { -1585, 10, -4 }, { 1972, 10, -4 }, { -1707, 10, -4 }, { 1849, 10, -4 }, { 1, 10, -3 }, { -2068, 10, -4 }, { 15666, 10, -4 }, { 7246, 10, -4 }, { -4522, 10, -4 }, { -15027, 10, -4 }, { 4626, 10, -4 }, { -12763, 10, -4 }, { -16628, 10, -4 }, { -7194, 10, -4 }, { 4062, 10, -4 }, { 14181, 10, -4 }, { -148, 10, -3 }, { -2127, 10, -4 }, { -2956, 10, -4 }, { 3508, 10, -4 }, { -3183, 10, -4 }, { 3205, 10, -4 }, { -11878, 10, -4 }, { 6112, 10, -4 }, { -1899, 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 "0002800400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 877495, 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 { 40706, 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 { "10411042 1 18267021649152591338", "11963148 33 18409160026833392650", "12107183 9 17982176608772009057", "12236239 1 17989489645397279449", "12516196 113 18272367572626567225", "12553582 1 18339065043427096142", "12596602 18 16558463196798884659", "13402501 40 18409450275773518159", "13533116 47 18202282528255804497", "13685833 64 18409171008842215619", "13862211 1 18335136471354034394", "14341114 176 18410015463937007627", "14617045 38 18334860510783340507", "15183329 4 18335979792888793827", "15196674 1 18410291393805185337", "15352361 1 18410293596806747618", "15475509 35 14692309291707197172", "15927050 60 17838614819143558508", "17492 89 17978228262823457806", "17844677 252 18413113844332843009", "1813 80 17530684303339634020", "19141452 34 18272649090943750295", "200 152 18201999927934306680", "20028762 73 18201717340546086862", "20645477 70 18409164424298472686", "21130935 74 18201440320114697419", "21267235 1 18409454691326354971", "21279426 13 18335130944084734365", "21307412 95 17336757712800688734", "21478907 32 18338798905562477576", "22079108 93 9511458913986042873", "221357 26 18408319978004235125", "221490 88 18335427927618482594", "2215653 11 18409442583993110191", "23522609 53 18123785047354359280", "23559900 14 18337667620156639801", "239999 70 18411419518895594282", "2871803 45 18261392230826786810", "29717793 49 18272653458719430693", "3004659 81 18187363229197963432", "335352 9 18409448106756459551", "3421961 26 18413387653045897584", "3545911 37 18408321112023268337", "3633792 109 18412539887153312217", "4073 2 18114466780808203515", "4214541 1 18410292493501578849", "4325135 7 18260270755000003446", "46194498 28 17676488384262428268", "465052 167 18272937119818898310", "5104073 3 18200305512260638456", "59755656 215 18260264136028398275", "8863177 126 17896334678138859179", "9709674 26 18262802994091701923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44665, 10, -2 }, { 1476, 10, -2 }, { 252, 10, -2 }, { 7, 10, -1 }, { 1403, 10, -2 }, { 4, 10, -1 }, { 1, 10, -2 }, { -683, 10, -2 }, { 138, 10, -2 }, { -205, 10, -2 }, { 21, 10, -2 }, { -32, 10, -2 }, { -1, 10, -1 }, { 62, 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 { 981114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2385, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 3, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "11 0.14", "12 0.17", "13 0.1", "14 0.09", "15 0.54", "16 0.16", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.28", "3 -0.52", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.16", "5 -0.62", "6 -0.14", "7 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 { 3, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "5 3 4 13 14 15 rings", "6 17 18 19 20 21 22 rings", "6 5 6 12 13 14 16 rings", "7 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 4 } } }