47004508 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 35 8 7 7 7 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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 10 11 11 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 12 6 8 24 7 12 27 6 9 7 22 23 9 13 14 11 12 25 26 17 18 15 28 16 29 16 30 31 19 32 20 33 21 34 21 35 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 33 34 35 4.9201 1.0047 -2.5586 0.0487 -2.3684 -2.0694 -1.3042 -3.2173 -3.0845 2.4005 3.0139 1.0986 -3.8972 -3.6578 -4.4614 -4.345 3.9109 2.6848 4.4788 3.2529 4.1499 -1.2646 -1.7913 -2.454 3.093 2.2745 0.2092 -3.9862 -3.5728 -5.0007 -4.7944 4.1739 1.9852 5.1757 2.9855 -3.5445 2.1458 0.8066 2.5073 0.8598 1.4716 2.7237 -0.3084 -0.2526 2.0456 0.6847 2.2336 -1.3297 -1.2678 -2.3319 -2.3034 0.4698 -0.3611 -0.7908 -1.6217 -1.8366 3.2506 3.3906 1.0845 2.823 2.2335 2.5387 -1.3497 -1.2546 -3.1482 -3.0965 1.2761 -0.206 -0.9416 -2.426 0.2726 1.4345 -1.1264 -0.6495 1.0874 -0.0367 -0.1832 -0.6756 0.7091 -0.5421 -0.3441 0.2129 -1.3399 1.4936 -0.5436 0.848 0.7022 -1.2064 0.8862 -1.0227 0.0236 0.7769 -0.9029 -2.0933 -0.1942 -1.6154 -1.6518 -2.4201 2.5755 -1.0179 1.4401 1.3818 -2.0235 1.7066 -1.7033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CD3B5C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.7778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18340220638585342974 10968037 57 18341054034128434147 12174731 88 17178267496729431242 12363563 72 18335144210468357097 12553582 1 18200322133341176269 12596599 1 17987533536295633522 12596602 18 16629409227440620233 12990986 174 18337672988834292950 13965767 371 12391518538322730840 14168556 18 18410286988292827330 14251731 5 18410015429065741734 14347329 18 9150587112419455358 14429380 30 18335703815175706554 14848160 33 18336547221670263223 14848178 5 18409157818638868994 14848178 96 9007064543208128822 14863182 85 17976261562427087388 14866123 147 18194967344932881945 14950920 106 16917058950179855770 15342168 16 8790622411369155335 15352361 1 18409728465083922950 15475509 35 17264979867542926411 15475509 8 17531515573823986783 15537594 2 18340506532977093990 17492 89 18409167701522407134 19141452 34 18268433438619193633 20403669 9 18409449197857675919 20775530 9 18341338824809536238 21095088 737 8285614452530016201 21315759 227 18113614612131352762 21475661 188 10806568150375560883 21864079 5 9511455606966830340 22907989 373 10954324993792497433 235170 7 16732984275044327846 23559900 14 18261666043339313293 23572383 38 18336248098810290986 27216 239 11023819591924155349 312425 83 16950001426316778028 316301 35 18193269699122260994 345986 75 17845669156460293225 44062 13 18261955124602676933 463206 1 18045503010943703538 5048184 11 9151168748989357374 5365585 94 18187653487309474579 56633871 153 18268721523808672051 6431902 208 18336544928738638322 7064713 232 17131847477282200951 88748 71 18335708229905662387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.3 11.49 3.83 1.3 2.15 0.44 -0.06 11.59 -0.7 1.42 -0.16 -0.58 0.19 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 891.534 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.9 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 5 14 19 34 40 7 13 35 36 30 33 27 21 39 9 28 20 2 25 11 41 42 17 12 4 43 15 26 16 31 10 18 44 38 22 6 3 8 37 23 24 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 10 0.2 11 -0.14 12 0.57 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.11 24 0.27 27 0.37 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.73 5 -0.57 6 0.01 7 0.48 8 -0.15 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 6 cation 5 3 5 6 8 9 rings 6 11 17 18 19 20 21 rings 6 8 9 13 14 15 16 rings 21 0 0 0 0 0 0 0 1 2