1548910 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 8 8 8 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 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 10 27 11 28 17 29 6 8 9 7 12 13 7 18 19 11 20 10 21 14 14 15 22 16 23 24 17 25 17 26 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 6 4 18 7 5 19 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 -1.7314 -4.0998 4.1193 -1.4287 1.5975 -0.6336 0.7139 -2.3946 -1.1955 -1.9486 -3.1477 2.5922 1.4506 -2.9248 3.4399 2.2983 3.293 -1.2003 1.1967 -2.5721 -0.4467 2.7185 0.692 -3.5081 4.2104 2.1806 -1.0203 -4.522 4.7454 -2.3209 -0.2488 -1.9684 1.0079 1.2036 2.2349 2.315 0.9679 -0.0812 -1.2424 -0.1932 0.8259 0.5156 -1.2984 -0.2398 -0.55 -0.9277 3.136 3.2726 1.8258 -0.0396 1.3516 0.8007 -2.2067 -0.5246 -1.0806 -2.1087 -1.1247 -2.0909 1.7952 -1.7938 -0.7944 0.3433 0.1049 0.5274 0.4198 -0.6491 1.1671 0.9936 -0.8224 1.0069 -1.0996 -0.0011 0.7044 -1.4021 -0.5001 0.7481 0.5975 -1.2929 1.9544 1.9503 -1.8246 -0.131 1.4158 -2.343 2.4239 -1.7718 -0.0601 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017A26E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.8375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 16414896639745783701 11127187 94 18113346314145382907 11137873 295 18412547630388587715 11471102 22 17918270957177627120 11582403 64 16323913164617587849 11715629 250 9367343721805156200 12173636 292 14057004944548254721 12363563 72 18272092690519647030 12553582 1 18339379490878099344 12824470 246 16557331855737891719 128993 33 10665219367387121142 13693222 15 17346877845107513820 14115302 16 17967817149684206693 14341114 328 13901618696829967111 15207287 21 18340187683200371577 15375358 24 18338223977050607048 15775835 57 7925913690105795312 16752209 62 18042394742921794241 16945 1 18040151799214596377 17492 54 13853821019368200327 17834072 14 18342165674612056744 18186145 218 18113889468969278301 18981168 100 9222962413086612720 19868273 293 16660639661442999117 200 152 17418085520915182677 20201158 50 18340199786486783441 20645476 183 16225759731603634731 20645477 70 18268981158697158989 21069387 34 18272646861617898535 21731516 1 18129685069740096732 22802520 49 18043807808958657745 23114952 82 18043251442815996925 23503958 25 10519716604348616930 23526113 38 18339910610728962233 23557571 272 17460033109317561237 23559900 14 18261102011581855616 25 1 12179841676287267828 2637199 183 12685364094049646492 27216 239 9799395707590337847 2748010 2 18044938119554171049 3082319 5 16081089307124565538 3286 77 16558740213804926106 3797600 57 13901052491533727386 4990 188 18265594642020488095 5161694 15 18113891684887293639 549884 4 13984655992523698260 74978 22 17603871134352576372 76465 3 18129934573286263230 81228 2 18269562654051001953 8809292 202 18196943179864523000 9709674 26 18412821399951512616 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 6.67 2.2 1.47 1.13 0.3 -0.03 -3.44 -1.89 0.23 0.54 -0.57 -0.51 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 720.739 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.45 3 -0.53 4 0.03 5 0.03 6 -0.18 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 1 3 donor 6 4 8 9 10 11 14 rings 6 5 12 13 15 16 17 rings 17 0 0 0 1 1 0 0 1 20