62184944 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 8 8 7 7 7 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 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 12 13 14 14 16 16 17 17 17 18 19 19 19 20 20 20 8 17 11 6 11 21 15 20 31 15 18 9 10 11 14 16 12 13 12 22 13 23 24 25 15 26 18 27 19 28 29 30 32 33 34 35 36 37 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 36 37 -5.5194 0.8235 -0.0599 5.7707 4.9353 -1.4331 2.3392 -4.1794 -2.3046 -1.935 0.9583 -3.6777 -3.308 3.4164 4.6831 2.5586 -6.3815 3.8636 -7.6717 7.1219 0.2057 -1.9268 -1.3269 -4.3185 -3.6946 3.2716 1.7703 -5.9387 -6.5936 4.0897 5.5969 -8.3624 -7.4744 -8.1589 7.255 7.7878 7.4381 -0.5085 -1.6622 0.4321 -1.0745 1.1048 0.1959 0.0718 -0.2774 1.2318 -1.0766 -0.4769 0.9951 -1.3134 -0.7674 -0.2068 1.4269 0.5863 1.8894 0.05 -0.6205 1.378 2.2269 -1.929 1.8215 -2.3062 -1.8282 2.1292 1.2582 1.1455 2.9363 -2.0709 0.8639 -0.5237 -0.6316 0.1298 -1.4591 -0.1923 -0.3205 0.5344 -0.0682 -0.355 0.1234 -0.1318 0.2059 -0.2588 -0.4684 0.1415 0.25 -0.532 0.078 -0.0564 -0.0865 0.4272 -0.0138 0.3755 0.5686 -0.4129 -0.327 -0.6895 0.4089 -0.8248 0.2919 -0.2381 0.6718 0.7322 -0.9317 0.5496 -0.2798 0.8063 1.4803 -0.1365 -1.1992 -0.639 0.5438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B4DDF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.6933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 14057010437705716613 10968037 39 18186521003966430831 11315181 36 17988927785943571379 11524674 6 16702301278349249703 12166972 35 18113621191984457116 12236239 1 17775564264771205269 12403259 415 18187353329209130509 12616971 3 17703500077684366733 12730499 353 18334579031432437610 13081056 2 18408880750362011452 13167372 99 18059861636423026753 13533116 47 17917992741648720306 13668630 136 17275389811204705142 14170010 4 18272647970484722264 1420 363 18113057138566565113 14251764 46 18410575080378667619 14341114 176 18409450305780026613 14350574 20 18410855452039458740 14617045 38 18260268533842852939 14933364 13 18409450288958639165 15196674 1 18338232777243144626 17834072 8 18412265030383653174 17834076 25 17167863058533476255 17844677 252 18341618109300483704 200 152 17847059978418476832 20281389 69 18410291415517730113 20645477 70 18201721726382253582 21150785 3 16008754614887414438 21267235 1 18409453574318483277 21315763 28 18343301475088312713 220451 1 16443059513051518835 221357 26 18413387622928645152 22224240 67 8286193930050465708 2297311 6 18333453127441513837 23035841 295 18335420166723296331 23402539 116 17703784829968855493 23536379 177 17775004583388006123 23557571 272 17676486099397647549 23559900 14 18338510945322053296 29717793 49 17561088007787773844 3004659 81 18408884036481322464 328311 84 18408610257764363323 335352 9 18411419526826009871 3545911 37 18260546718942790231 4073 2 18187367691822472034 4214541 1 18411417297722288572 4463277 17 18409448086104652949 5104073 3 18337386153353074555 542803 24 17846498140940836273 54446538 1 18131071519627568553 59755656 215 18334577910651779374 59755656 520 17458340862106849531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.91 18.28 1.49 0.7 6.39 0.23 0 -0.59 0.41 -0.94 -0.1 0.11 0.03 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 812.008 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 5 8 2 15 4 17 16 14 10 6 9 13 7 3 18 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.36 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 0.41 16 -0.15 17 0.28 18 0.16 2 -0.57 20 0.37 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.55 30 0.15 31 0.4 4 -0.87 5 -0.62 6 0.12 7 0.09 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 15 cation 6 5 7 14 15 16 18 rings 6 6 8 9 10 12 13 rings 20 0 0 0 0 0 0 0 1 4