119194 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 35 9 8 7 7 7 7 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 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 21 22 22 23 23 24 24 25 21 19 20 8 9 14 11 12 13 14 20 36 37 11 13 10 15 12 17 26 27 16 20 28 18 29 21 22 19 30 19 31 23 24 32 25 33 25 34 35 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 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 -0.7141 -3.1852 4.0529 1.6072 0.1587 3.6558 5.5003 2.109 0.3485 -0.7506 1.3866 -0.7851 3.3549 2.605 0.2144 -1.9977 -1.9351 -0.9781 -2.0452 4.2758 -2.102 -3.0329 -3.2565 -4.1875 -4.2993 1.1778 1.9823 2.5081 1.0364 -2.8012 -1.0666 -2.9551 -3.3623 -4.9983 -5.1981 5.7473 6.1825 1.6744 -3.7008 2.0544 -1.0213 1.1971 -0.5631 1.3942 0.0028 -1.6493 -0.9782 0.5505 0.5013 0.2773 -1.3447 -2.9911 1.2606 -1.6947 -3.6784 -3.0365 1.2713 1.824 1.3869 2.5232 2.086 2.6541 -0.2418 1.2865 -2.1332 -3.545 -1.2369 -4.7214 0.9612 2.9728 2.1906 3.199 0.8008 2.0884 -2.34 0.5005 1.3292 -0.3438 1.1778 -1.1211 -0.2893 0.432 -0.1837 0.3883 1.602 0.64 -0.0863 -1.2363 -0.5765 0.212 0.6333 -0.3478 0.2701 0.3773 -1.0543 1.1318 -1.4061 0.78 -0.489 2.3328 2.1455 -1.9704 -1.0219 1.0983 -0.6374 2.1288 -2.3902 1.4951 -0.7626 -1.0749 -0.0028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D19A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.1392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18193296108137250580 105312 117 18409165493909158812 10688039 33 18048882084890612275 10871710 139 17610371567545295476 1100329 8 18122908629466001722 11370993 70 18338798905509515765 11578080 2 18338531793694565260 11582403 64 17242428561422366349 12173636 292 18340208488159571173 12422481 6 18046382766643740139 12730499 353 18193845834472098745 12788726 201 18118392067320954963 12969540 114 18262790766478189325 13034934 17 18261971647827349977 13140716 1 18339925913824161898 13540713 4 18202013148624618846 13583140 156 17676207953036740368 13681431 1 17326048958929711331 14142880 1 18261105317957184511 14787075 74 18202559562864149633 15324884 4 17753636558729304097 16945 1 17981610364156664963 17357779 13 18127116705304471015 17876694 64 17678736975756499302 1813 80 17901390317848467138 20600515 1 17392183419130182358 21033648 29 18336823078957319016 21285901 2 18128550451087093087 22182313 1 17917159402682917382 22907989 373 18193829560165716229 23114952 82 17396140136703696653 23227448 37 18408608092826793068 23419403 2 17199711503653644167 23536364 44 16972255267012345790 23557571 272 18340495581258953476 23559900 14 18130231450627795734 238 59 17759217628011886597 2748010 2 18272941530824177002 350125 39 18196660811144569304 3729539 64 17834131744669537062 4340502 62 18341616958554911233 4409770 3 18268418204206456542 469060 322 17385722543176960967 474 4 18200025119146486073 621550 34 17972886852467670325 633830 44 17915462684073821697 6442390 28 18337956693004440911 7808743 9 18334299794714164204 81228 2 18189620616817290315 9925002 15 18043827587251433661 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.36 7.84 4.2 1.52 4.32 4.69 0.46 -7.51 -0.26 -2.93 0.41 -0.17 -0.88 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1077.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 7 3 2 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.11 10 0.09 11 0.43 12 0.28 13 0.14 14 0.04 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 0.72 21 0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 4 0.33 5 -0.7 6 -0.57 7 -0.8 8 -0.33 9 -0.02 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 7 donor 3 4 6 14 cation 5 4 6 8 13 14 rings 6 16 21 22 23 24 25 rings 6 9 10 15 17 18 19 rings 7 4 5 8 9 10 11 12 rings 25 0 0 0 0 0 0 0 1 2