3116961 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 35 17 17 8 8 7 7 6 6 6 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 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 23 23 19 22 24 11 12 9 11 13 12 16 30 9 10 12 25 26 27 11 28 29 14 15 17 31 18 32 20 21 19 33 19 34 22 35 23 36 24 24 37 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 8 9 10 12 25 3 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 33 34 35 36 37 7.5354 -7.2334 -7.0347 2.3138 -0.4282 2.3125 -2.1415 0.1399 1.4472 0.5442 1.8288 -0.8286 3.5326 4.3789 3.8873 -3.3217 5.5707 5.079 5.9207 -4.5533 -3.2197 -5.7164 -4.3827 -5.631 -0.3209 1.9081 1.3054 0.767 -0.1999 -2.2947 4.1716 3.2741 6.2162 5.339 -4.6128 -2.2925 -4.299 -2.2611 0.8036 -2.1511 2.1426 -0.6327 0.903 0.8511 1.472 0.8605 2.4007 1.8028 0.4286 0.1643 0.3 -0.699 0.145 -0.4221 -1.421 -1.2827 0.7321 -1.1189 0.0357 -1.8154 -1.2381 2.0292 1.4755 -0.1592 3.4056 2.4613 1.7752 0.9476 -0.833 -0.3036 -2.0854 1.7255 -1.6314 -2.8074 -0.0811 0.4657 -0.8385 -1.8401 -0.0545 0.1956 0.5775 0.8918 1.3601 -0.2404 -0.7701 0.4127 0.1312 -0.9727 1.1714 0.2443 -1.036 1.1082 0.0045 0.482 -0.3131 0.1528 -0.642 -0.4092 1.7163 2.142 1.7297 0.1336 -1.0398 0.9755 -1.8136 2.0564 -1.9026 1.9284 0.9205 -0.5228 -1.0793 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F8FA100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12967123913223384242 10299344 5 18408325475383240299 10622 236 17389082470539551386 10670039 82 14345785016178610526 10693767 8 18114455683145772538 10753850 27 18259981540481649786 11524674 6 16702018686854972295 11796584 16 18201725084418821007 12166972 35 18411702105609718217 12236239 1 18411982485801934137 12516196 113 17989204858906098232 12592606 108 18411416220408352727 12730499 353 14345793833883735992 12895836 83 12685105795323003240 12895837 130 10954901099789999786 13073987 5 18200030780562176937 13533116 47 18340766056381645440 13668630 136 18409165510783137606 13685833 64 18273494589167098955 13782708 43 17488459857889846087 13862211 1 18413671309433542786 14068700 675 18412265008993667512 14251752 14 18335417937925575957 14251764 18 18343582975059334639 14347332 77 18260823774562015101 14556957 393 16879089455456263894 15183329 4 18040431088263774391 15188451 53 17918270952355093706 15348495 7 16200140045356122891 17134984 74 17676203610972711626 17492 89 18051691337484630103 17857418 61 18413389847610538499 18222031 100 18408040706646583768 19377110 9 10519989257900020101 19784866 240 18412829083558204625 20028762 73 18343302540214627670 20526848 3 8574709113709818062 20567600 234 13542459890780110059 21267235 1 18409452466132414739 21304304 249 18201720652424548390 21637258 2 18411696565660490664 221357 26 17167858664492152980 22224240 67 13254789123450801684 23016692 55 18412267224911422766 23522609 53 18193307180500551861 23559900 14 18201430445884566545 2838139 119 11170206375523750306 3004659 81 18410293631203558696 335352 9 18341892987961392629 3411729 13 17487889219765805984 3472631 163 8069732010780773282 34797466 226 14273746139534343875 351380 3 18410291402411054682 397830 11 16629664271204818378 4073 2 18117841233543667232 46194498 28 17313099808425126836 465052 167 18059858372389773638 5104073 3 17702669998736008731 53794403 172 10810216377080492742 543368 44 8142085364819604339 559249 180 18272368672966616767 59682541 52 17240757384935793998 59755656 215 18201440234077727183 6138700 20 18412263908854389539 6438161 24 18340198678643995751 7808743 9 10953742222380219449 960060 61 17967536791836725948 96874 4 18410288082575895378 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.89 20.54 2.33 1.16 6.03 0.11 -0.11 14.94 -1.29 -0.29 -0.52 -1 -0.26 -1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1010.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 29 39 33 6 7 10 41 14 40 9 42 31 12 35 38 37 11 17 47 15 30 22 28 21 18 36 20 16 32 26 19 2 23 25 8 13 34 4 27 24 3 5 46 44 45 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.11 10 0.06 11 0.57 12 0.57 13 0.12 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.11 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.18 3 -0.18 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 6 -0.48 7 -0.55 8 0.06 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 8 9 10 11 rings 6 13 14 15 17 18 19 rings 6 16 20 21 22 23 24 rings 24 1 0 1 0 0 0 0 1 4