68684665 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 16 8 8 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 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 8 12 10 17 7 11 27 10 13 29 17 42 43 8 10 25 9 26 15 16 14 17 28 13 18 19 30 31 32 20 33 21 34 22 35 23 36 24 37 24 38 23 39 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 7 4 10 8 25 2 1 8 1 9 7 26 2 1 11 4 14 17 28 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 -1.2806 0.4192 3.3688 1.2586 -1.7511 1.9886 0.0197 0.1534 1.4456 -0.3945 0.9658 -2.6498 -2.7821 0.4744 1.5055 2.5681 2.2372 -3.7408 -4.0188 2.6879 3.7506 -4.9463 -5.0899 3.8105 -0.768 0.1512 1.7382 0.2066 -2.0483 1.1976 0.3484 -0.489 0.669 2.5361 -3.6771 -4.1485 2.7379 4.6242 -5.7809 -6.0342 4.7318 1.0497 2.7514 2.1334 -0.6584 -2.9444 -1.1614 -0.3846 -4.5426 -0.3879 1.0342 1.7534 -0.4568 -2.5821 0.9836 -0.0049 -2.9548 2.5292 1.6356 -3.347 1.2543 -0.6452 3.1874 2.2936 0.5676 -0.3716 3.0696 -0.8729 0.9403 -0.8869 -2.8669 -0.7366 -2.6668 -4.041 -2.5029 2.6165 1.0439 2.0271 -1.3905 3.7842 2.2033 0.7891 -0.8916 3.5806 -4.8695 -5.1489 -0.4105 2.1912 -0.3284 -0.3351 1.5458 0.5726 -0.1812 -0.7519 -0.3819 1.2867 -0.4021 -0.3332 0.6585 -1.7952 0.7757 -1.2014 -0.069 -1.1759 0.8343 1.114 -0.8633 -1.0293 -0.0148 0.2944 -0.7679 -1.8471 -1.1913 0.3375 2.4527 -2.5678 -1.8754 -2.047 1.4625 -2.1122 -1.9396 1.6163 2.0201 -1.5022 -1.6879 0.1165 0.5586 0.7765 0.8556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04180B7900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17476327957751655232 10764073 3 17171485876337965456 107951 10 17314238928848006536 1100329 8 18413107286450726998 121448 382 17768796903830302309 12160290 23 17262185999093695414 12236239 1 15266520537256452180 12293681 25 17678481825109521987 12553582 1 17836669430248686919 12592029 89 18341051903597711088 12730499 353 18339370759631508281 12788726 201 17184481910351924422 12839892 36 18192422189730007043 12969540 114 18196646509093618053 13004483 165 17618495480953243831 13149001 5 17612012799182386725 133893 2 18192173545351464144 13540713 4 18040999506396372253 13681431 1 18125728889490571206 13955234 65 18412263930724378091 14863182 85 18116728485195865621 14955137 171 18339629054674990994 15502722 9 18411140233966836069 15927050 60 18197214957258974798 17980427 23 17844249518996943875 1813 80 17772757056655811519 18915476 22 18409457998509247507 19591789 44 18267307719153172910 20028762 73 17693948788210805751 20197701 30 18127974315504223886 20600515 1 17179928892736154328 20691752 17 14692564412611747013 21033648 29 18125997406504601193 21120745 212 17550120164837303742 21304303 282 17407078494682515820 22182313 1 17822584862885842505 22956985 138 18260264118811956930 23419403 2 17753931295921609592 23557571 272 17476356102551019750 23559900 14 18265884766576074747 23598288 3 17175193726037018564 3298306 158 18337114557254733660 3729539 64 18270422533037570316 495365 180 18340200894794438160 5265222 85 18046357585541465244 532947 4 18411985754461794598 59755656 215 18335423469527039965 633830 44 17773899642769295393 6669772 16 18270123538820654812 7364860 26 18411417280616090541 81228 2 17114958690626322826 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.08 7.82 4.81 1.45 7.28 5.57 0.24 -4.41 -0.96 -6.95 -0.22 0.13 0.14 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.175 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 6 11 20 5 8 19 21 3 14 17 12 15 2 9 22 10 7 13 18 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.33 10 0.57 11 0.33 12 0.1 13 0.12 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.36 29 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.37 43 0.37 5 -0.55 6 -0.8 7 0.33 8 0.37 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 12 13 18 19 22 23 rings 6 9 15 16 20 21 24 rings 7 1 5 7 8 10 12 13 rings 24 3 3 0 0 0 0 0 1 9