52984121 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 19 19 19 8 17 10 19 18 32 18 7 16 7 8 9 13 11 10 20 12 12 21 22 14 23 15 24 16 18 25 26 27 28 29 30 31 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 5 10 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 -0.9109 -4.0732 5.0408 5.2271 1.0128 -1.0921 0.3479 -1.6745 -1.8981 -3.2863 -3.0627 -3.8686 0.9623 2.3481 3.0671 2.3586 -1.6011 4.515 -3.4123 -1.401 -3.5887 -4.9496 0.3985 2.8501 2.8394 -0.8406 -2.1659 -2.2219 -4.1899 -2.7944 -2.8465 6.0187 2.4765 -2.0156 0.2992 -1.0161 0.5636 0.0884 -0.0704 1.3529 -1.0435 -0.9113 1.4853 0.3532 -0.8233 -0.9327 -0.2945 0.4347 3.7212 -0.3901 -3.2774 -2.0058 2.4314 0.4611 -1.3155 -1.5176 0.9635 4.5041 3.9336 3.7805 -4.0435 -3.3479 -3.4989 0.2276 -0.2447 0.2316 1.0921 -0.7524 0.9236 -0.0376 -0.0683 -0.1262 0.0827 0.1143 -0.0946 0.0257 -1.056 -1.0238 -0.019 0.9222 -0.3284 0.0414 0.3174 0.1572 -0.1581 0.0499 -1.842 -1.7896 1.739 -0.4179 0.5858 -1.2289 0.4035 1.2191 -0.5939 1.1224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0328793900000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.4776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.658 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268131095102838882 10366900 7 18130494250258138501 11056379 131 18337117773884577646 12107183 9 17396129146114345722 12173636 292 17976540516410710045 12236239 1 17167864145023026099 12403259 226 18343016714050235576 12403259 415 17988918934670407280 12553582 1 18261947548744973987 13140716 1 18339647836314151865 13214271 11 18343860022283498541 13583140 156 18128511826936277882 13675066 3 18060414725305297422 14289901 80 18260834757035607328 14347424 109 17688615057932634859 15042514 8 18408611357560801675 15099037 37 18412544327274069479 15219456 202 18060138700119696694 15309172 13 16702303446716610470 15961568 22 18262236742068611580 16945 1 18336829676406140237 18186145 218 11098121246028260679 18927931 339 18409736148722763742 19141452 34 18130511933287823359 200 152 15647051564357984359 20510252 161 18197779895381522169 20645477 56 18194406589117151821 20645477 70 16844446025671109622 20693207 138 17771931353720062838 21065201 7 18339359661351755810 21079973 296 18342176674060166566 21339142 51 18408035213446715741 21650355 55 18409167731808282581 21728266 224 18187632613952973818 22094290 60 18410013208699531376 22943178 12 18130227030610238446 2297311 6 18411430496378075654 23175994 123 17203611471328800096 23366157 5 17681558361644093469 23402539 116 18334008393503088270 23493267 7 18197492922719649944 23557571 272 18271251512637908684 23559900 14 18269276760148574838 23845131 108 17547871659396196265 2748010 2 18268978946994911605 474 4 16806746155856991084 5104073 3 18273211976583322146 573450 72 18114733833690519722 6442390 28 17836380250443791945 7364860 26 17834963344969331533 77492 1 17240486883652986349 81228 2 18337966584356497001 9709674 26 18270685242606267334 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 362.55 9.08 2.92 0.89 9.02 1.25 -0.01 -3.82 0.77 -4.48 -0.16 0.68 -0.06 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 783.864 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.9 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 5 1 19 16 18 14 15 4 8 11 20 10 9 3 7 17 2 6 12 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 0.16 17 0.28 18 0.63 19 0.28 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.65 32 0.5 4 -0.57 5 -0.62 7 0.31 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 18 anion 6 5 7 13 14 15 16 rings 6 6 8 9 10 11 12 rings 19 0 0 0 0 0 0 0 1 1