58404643 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 39 40 41 42 43 8 8 7 7 7 6 6 6 6 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 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 8 24 26 6 7 8 7 13 26 42 43 10 13 11 12 11 12 14 15 16 27 28 29 20 21 17 30 18 31 19 32 19 33 26 22 34 23 35 25 36 25 37 38 39 40 41 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 38 39 40 41 42 43 -0.5295 -6.745 0.2226 0.6562 -6.7113 -0.992 1.196 0.5129 2.8711 -2.3011 2.5588 1.8042 -0.6973 4.2991 -2.9554 -2.911 -4.2195 -4.1752 -4.8295 4.9873 4.9596 6.336 6.3083 -0.4955 6.9964 -6.1462 3.3268 2.0938 -1.3895 -2.4927 -2.4124 -4.7087 -4.5871 4.4864 4.437 6.8719 6.8227 -1.4482 -0.3907 0.2979 8.0465 -6.2941 -7.6268 1.441 1.0976 -0.8069 -2.9843 1.3866 -1.4457 -1.7908 0.5486 -0.0657 -0.8383 -1.3734 0.9298 -2.7769 0.3109 -0.706 -0.3834 -0.1192 0.2032 0.3353 0.3401 0.6366 0.6949 0.9913 2.4046 1.0206 0.9496 -2.1338 1.9656 -3.6012 -1.0544 -0.4779 -0.027 0.5346 0.0892 0.6188 0.7178 1.2449 2.9435 1.9421 3.1414 1.2969 1.3095 1.8253 0.2799 1.2303 -0.018 -0.3012 -1.0443 -0.0775 -0.1601 0.1487 0.0268 -0.02 -0.1309 0.1733 -0.2512 0.0572 1.2049 -1.189 1.2605 -1.1335 0.0913 1.2701 -1.1274 1.2985 -1.0991 -0.7536 0.1139 0.1504 -0.2382 0.3158 -0.3514 2.1253 -2.151 2.2266 -2.079 2.2021 -2.0807 2.2428 -2.0214 -0.7412 -1.7423 -0.5902 0.1359 -1.9627 -1.029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037B2F2300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.068 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17676492748159995369 10006869 2 18268421352643831114 10906281 52 18262814998614679009 11646440 116 18059586827050462697 12011746 2 18202285809790147064 12035758 1 17895490163261716305 12236239 1 17560798802128503503 12788726 201 18272370824070285288 12838862 33 18339907273349566329 13140716 1 18194119853205800314 13533116 47 18131351861513732046 13583140 156 16516228717555907134 13631057 29 18129089191275328455 14251764 18 18040997367027729923 14341114 176 16081085983136344278 14790565 3 18410583902490206068 14840074 17 18411983550626730509 15081414 286 18340212890664281285 15183329 4 16128662933533496022 1601671 61 18408886243508917580 17980427 23 17531251707417234807 18681886 176 16056868152986953665 20505436 4 17632297835949532319 20554085 129 17774988091014978562 21033648 29 18200586025048500250 21150785 3 13254793560267972152 21298829 104 18271529698213294913 22224240 67 18409446999161383627 23198884 109 16128660743142249497 23402539 116 18342451591006892990 23559900 14 14117503364432851947 23569943 247 17416143693661945934 2838139 119 18261663844168325861 293599 30 18412545422554013862 335352 9 18412262865799276988 3411729 13 18187926131991842530 34934 24 18409726266071645706 350125 39 18409729582245541860 4093350 32 17417820486851943230 5385378 56 18410576141521082706 5486654 2 18342177773714303660 5758199 1 18272091587187740683 58260988 393 16226044444775053949 59682541 52 16415207741443566054 59755656 215 18343309137526474398 7226269 152 18273216425974261464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 16.95 2.15 1.18 2.41 1.19 -0.1 -10.07 -1.57 -0.56 0.4 -0.07 -0.22 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.6 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 0.05 11 -0.11 12 -0.15 13 0.08 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 0.54 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.37 43 0.37 5 -0.8 6 -0.2 7 0.14 8 0.05 9 -0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 7 cation 5 3 4 6 7 13 rings 6 10 15 16 17 18 19 rings 6 14 20 21 22 23 25 rings 6 3 7 8 9 11 12 rings 26 0 0 0 0 0 0 0 1 2