69195685 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 38 35 16 9 8 8 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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 10 11 11 12 13 13 14 15 15 16 16 16 17 18 18 19 19 20 20 20 21 22 23 23 23 11 9 14 21 8 11 12 23 9 13 9 10 15 10 12 24 16 25 17 14 18 19 17 26 20 27 28 29 21 30 22 31 32 33 34 22 35 36 37 38 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 1 4 16 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 38 -4.5237 2.154 6.2727 -3.4152 -4.415 1.6777 -0.318 -2.5703 1.1074 -1.1932 -3.3915 -3.0722 3.0567 3.5113 -0.8199 -3.9718 -2.197 4.0076 4.8798 -3.106 5.3716 5.7998 -4.8449 -0.8085 -2.3965 -0.1953 -4.1042 -4.964 -2.5161 3.6844 5.2214 -2.9948 -3.5592 -2.1083 6.8638 -4.4955 -4.5681 -5.9391 1.5071 -2.0381 2.0182 0.9546 -1.613 0.4504 -0.9413 -0.0955 -0.7128 0.1258 2.0399 -1.3838 0.308 -0.9894 -2.2296 3.3065 -2.4508 1.3361 -1.2929 3.8754 1.0412 -0.257 -2.9587 1.1299 2.2307 -3.0974 4.0808 3.092 -3.4756 2.3537 -2.304 3.1568 4.7849 4.1283 -0.4701 -3.6156 -3.33 -2.9569 1.9576 -0.3295 0.3691 -0.4978 -0.1312 0.1536 -0.0776 -0.2992 -0.0581 -0.2803 0.4319 -0.1149 0.1013 -0.1543 0.1066 -0.2004 0.088 0.28 -0.237 -1.3155 0.1989 -0.0564 0.065 -0.4447 0.8477 0.296 0.565 -0.6173 0.2439 0.4799 -0.436 -2.1335 -1.7219 -0.9428 -0.1163 -0.7388 1.0576 0.0206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FD7A500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261119555795201145 10411042 1 18049441741184664839 10595046 47 18409165554265443534 10670039 82 18335997457957966460 11101153 10 18266740375227051469 11405975 8 18338516335743652994 12107183 9 17974276630627521842 12390115 104 18271822210548444203 12788726 201 18261945349653257331 12916748 109 18337674221532221882 13073987 5 18408599275854831890 14251764 75 17766563452482071809 14508225 48 18268416018906431663 14790565 3 17908709427679249401 15042514 8 18122065570472756039 15196674 1 18412544310563633558 17844677 252 18411425037838574108 20510252 161 18413671327193771347 20645477 56 18338804403378663533 21033648 144 18341891840355941708 21033648 29 17703778250311080034 21065198 57 18410855473678137246 21236236 1 18342740724000034395 21267235 1 18338805610386423142 21279426 13 18271248201850983310 21315763 129 18410571812620705406 21315764 268 18271238443390069528 221357 26 18272366524628354986 23402539 116 18340762758411427007 23559900 14 18267856366870669259 245318 6 16593663125966561308 283562 15 18408880759595881643 335352 9 18267303124050116174 34797466 226 17631464530546797940 350125 39 18341897428487870481 4214541 1 18411982459815787458 5104073 3 18410854352586198186 5283173 99 18411416194427260144 6327066 14 18190453853885487989 7808743 9 18337104566908121761 90127 26 18336557066358070730 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.13 13.64 3.82 0.95 13.47 1.52 0.27 5.11 1.76 -5.85 -0.75 -1.23 0.64 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.93 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 18 15 19 13 24 20 23 11 2 10 12 14 22 8 5 21 9 4 6 17 3 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.23 10 -0.15 11 0.51 12 0.08 13 0.23 14 0.04 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 21 0.19 22 -0.15 23 0.28 24 0.15 26 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 35 0.15 4 -0.36 5 -0.36 6 -0.57 7 0.05 8 0.08 9 0.33 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 20 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 6 9 13 14 rings 6 13 14 18 19 21 22 rings 6 7 8 10 12 15 17 rings 23 1 0 1 0 0 0 0 1 1