61116944 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 16 9 9 8 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 11 11 12 13 14 14 15 15 16 16 18 18 19 20 20 20 10 20 12 17 9 7 9 21 13 28 29 10 14 9 11 12 15 13 22 16 17 18 23 19 24 17 25 19 26 27 30 31 32 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 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 2.6735 -0.7993 -5.3606 -0.0878 0.8364 -4.9465 2.2298 -1.5583 -0.2193 3.1648 -2.6046 -1.7974 -3.89 2.6586 4.5286 -3.0827 -4.1291 4.0224 4.9574 3.404 0.6025 -2.4259 2.0108 5.2789 -3.2687 4.3582 6.0192 -4.7735 -5.8782 3.0827 4.4956 3.0696 2.4045 1.4921 1.164 -2.2512 -0.0946 -1.336 -0.3498 -0.449 -1.0167 0.684 -1.158 0.8018 -0.6166 -1.6765 0.3911 1.3433 0.6343 -1.9694 -0.9356 2.9385 0.8947 -2.1316 -2.5383 1.1772 2.317 -3.0019 -1.1639 -2.2424 -0.9427 3.9613 2.924 2.2909 0.0135 -1.2471 -0.0531 -0.1383 -0.1072 1.099 -0.0949 -0.108 -0.1274 -0.0412 0.4824 -0.6776 0.5027 -0.1371 -0.0298 -0.6568 -0.0668 -0.1254 -0.072 1.5851 -0.067 0.9336 -0.1869 0.0017 -1.1002 -0.1602 -0.0657 1.5127 1.1143 1.7988 1.5328 2.4002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A4921000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.7003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17821736035050080698 10608611 8 18409444808532760356 11045977 3 18334860506714687283 11132069 177 18040719156226092837 11405975 8 18410293601354916427 11595378 159 16226317136411697117 12236239 1 16415474926547332095 12403259 226 18335699382562864822 12403259 415 18333444331206209773 12507557 5 18342737403547021232 12507560 40 18335984250210356693 13214271 11 18334295353854766423 13402501 40 18335139774141465948 13675066 3 18334015020764193835 14178342 30 17904474461445009362 14341114 176 18409456859889356416 14866123 147 16756632215232970986 15196674 1 18334579048643519885 15536298 74 18410012169143489508 17804303 29 18334300842063172527 17844677 252 18342464737680239761 1813 80 16515404096561397165 18785283 64 18337667646227630560 19433438 28 18260831518297982779 200 152 18131345285422559455 20645477 56 18338509837352164636 20645477 70 18199750254525630742 21033648 29 17968643952543358901 21033650 10 14188756128575163698 21065198 57 18408886243413868091 21065199 12 18408603694795807185 21065201 7 17458059344037274081 21267235 1 18261122862851479294 22122407 14 17703526432347533249 221357 26 18340486656169316940 23227448 37 18342454897757521942 23402539 116 18186237321139471535 23557571 272 17603865564244204653 23558518 356 17975123551033956922 23559900 14 18259704488587887870 3004659 81 18042412331762853038 350125 39 18408608058815032244 351380 180 18410009922880725439 4214541 1 18335423447999208627 49207404 50 18335423533697964832 5104073 3 18408042914106533897 7495541 125 18408324389151925954 77779 3 18334297543644450454 9709674 26 18408610266075171118 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.06 11.02 2.57 0.91 4.54 1.04 -0.14 0.21 -1.61 -2.5 -0.5 0.12 0.4 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 814.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 45 26 14 22 32 23 4 15 35 11 39 48 9 46 17 37 49 28 43 27 21 36 19 12 25 3 44 13 16 42 31 5 10 34 33 18 7 41 24 1 38 20 29 40 47 30 8 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 10 0.1 11 -0.15 12 0.19 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 0.23 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.19 4 -0.57 5 -0.55 6 -0.9 7 0.12 8 0.09 9 0.54 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 7 1 20 hydrophobe 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 7 10 14 15 18 19 rings 6 8 11 12 13 16 17 rings 20 0 0 0 0 0 0 0 1 2