54357829 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 14 14 14 7 12 10 11 24 13 25 13 7 9 10 8 15 10 11 16 12 13 17 14 18 19 20 21 22 23 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 6 15 2 1 8 7 10 11 16 3 1 9 6 12 13 17 3 1 11 3 8 14 18 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 -0.6142 0.8608 3.5718 -3.917 -2.2644 -0.3564 0.2952 1.5712 -1.7035 0.7186 2.7082 -1.772 -2.6228 3.5244 0.3279 1.9022 -1.9103 2.3323 -2.775 -1.409 3.9734 2.9037 4.3487 4.2817 -4.5359 -1.8427 2.2302 0.8974 0.1878 -0.2592 0.3916 -0.922 -0.1971 0.4967 1.0852 -0.2155 -0.4532 0.0991 -1.4981 -1.4164 -0.426 1.5318 -0.1207 -0.841 0.0476 -1.5804 -2.3829 -1.5022 0.8587 -0.0706 -1.2266 -0.7157 0.3865 0.3426 1.8477 0.1277 0.0776 -0.3809 -0.3777 -0.3508 0.6136 -1.5691 0.7357 0.4896 1.0529 -1.403 -0.6694 1.6392 -1.7669 -2.4729 -0.5066 0.6608 1.2105 1.0499 1.0585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033D6F4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.5647 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 44.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411703162171120642 11769659 78 15864072091448562970 12032990 46 18187930525906435618 12138202 97 14979955869807132317 12251169 10 18334867155376893715 124424 183 17894910685767776253 12491281 212 17060342932955062162 12932764 1 18341886394785517108 13024252 1 16732972107644597135 13172582 1 18341894086639401718 13296908 3 18040709239051712618 13581323 91 17275103959429329551 13839132 238 15122963806623781593 14617773 55 17840867700566380919 14993402 34 18343015605626770588 15309172 13 18342177751954702015 15775835 57 17775568632721199505 16945 1 18334863830718713703 17844478 74 17603301540163811140 18186145 218 15338296553285050385 18534176 82 14836118896838112053 20281407 28 16515410655018642795 207724 885 18412255151426161382 21061003 4 18114186302189733736 23402539 116 15338824340652585397 23557571 272 14996277020741953942 2748010 2 17981326685903773924 276578 36 17202784621642304147 305870 269 17130444392849235203 3248919 1 16917057863542066790 369184 2 18341883095944691670 6992083 37 18271800233274747654 77492 1 18131627915281106181 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 263.5 5.32 1.62 1.26 1.33 0.2 -0.14 -0.01 -1.91 0.58 0.58 -0.7 0.07 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 537.501 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 27 12 9 25 8 21 6 26 18 15 13 3 22 10 20 4 14 5 16 11 19 23 24 2 7 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.58 11 0.28 12 0.23 13 0.66 2 -0.57 24 0.4 25 0.5 3 -0.68 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 13 anion 4 6 7 8 10 rings 7 1 6 7 8 9 10 12 rings 14 4 2 2 0 0 0 0 1 2