6440491 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 7 7 7 7 6 6 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 13 13 13 14 14 15 15 16 18 18 18 19 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 28 28 29 29 29 30 31 32 6 29 15 46 17 22 11 17 20 11 16 11 22 36 30 32 55 31 32 11 12 13 14 18 19 21 15 33 34 16 23 17 35 24 37 38 39 40 41 42 22 26 28 43 25 44 27 45 27 47 30 48 49 50 51 52 53 54 31 56 57 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 10 11 12 13 14 3 1 11 5 6 7 10 3 1 15 2 13 17 35 3 1 20 5 22 26 48 30 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 0.4841 1.303 -1.1063 -2.5246 -0.5755 1.1651 -0.2659 -4.8387 -6.1452 1.5863 0.4688 1.4363 1.6486 2.8324 1.1703 2.5201 -0.2961 2.6634 0.1708 -1.8189 1.3211 -1.6408 4.1287 3.4954 5.116 -3.0335 4.8013 0.6642 0.5755 -4.2647 -5.0599 -5.9813 2.6773 1.075 1.7542 0.1334 2.3675 3.4491 3.0791 -0.7545 0.1993 0.0338 1.9289 4.4735 3.2668 2.2527 6.1434 -3.1482 5.584 0.7165 0.0748 1.2206 0.9505 -0.4336 -4.503 -4.9302 -6.6442 0.09 3.867 3.3312 -1.8181 1.0766 0.2658 -1.1925 -0.1283 -0.7784 0.1096 0.0547 -0.962 1.5128 -0.126 2.6293 -0.0235 2.4073 -0.8968 -0.6551 0.4823 -2.3838 -0.989 -0.3951 -0.1936 -0.5687 1.0324 -0.4693 -3.4109 -1.2952 0.3025 -0.0937 -0.7817 1.76 1.6296 2.6903 -2.0952 -1.2407 -1.6102 0.0968 -0.6694 0.2812 -1.3864 -2.6339 -0.3738 -0.1066 4.0292 -0.7559 2.1021 -0.5986 -4.3903 -3.3391 -1.9165 -1.3752 -1.7194 -0.0016 0.0651 -1.2337 -2.7284 1.2532 0.2459 -0.4843 -0.0751 -1.5424 -0.3379 0.9209 -0.7533 0.8496 -0.264 1.9385 1.5054 0.0118 0.5724 -1.3491 0.2225 2.8673 2.7614 -0.1905 1.406 -0.3609 0.4271 -2.3181 -0.5443 -0.132 -1.9075 1.9591 -3.0418 -0.2224 -1.2401 0.551 1.8018 2.423 -0.351 -0.5687 3.8701 2.5968 3.0452 2.1853 3.32 3.5683 0.5368 1.4476 -3.3751 1.3848 -0.2439 0.0068 -2.65 1.4932 2.8628 -2.4114 -4.0676 -3.0398 1.8674 -2.3009 1.275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062462B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.8553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17418105295778135036 10366900 7 18186518813490769273 10948715 1 15068635910740532264 11421498 54 17968102967099921337 11578080 2 17536334853025775980 12035758 1 16844994746413995138 12236239 1 17894351055438998598 12553582 1 18339063939746848299 12592029 89 16153427234110472258 12741549 16 16845570864536323144 12788726 201 18335703780419628024 13009979 54 17827341203816218866 13140716 1 18266452299380855497 13583140 156 18190717831296510901 14787075 74 18260836998433607116 14863182 85 18262228932915721202 15219462 58 17835762389137929248 15439362 3 17462021047911000253 15849732 13 11527945651752641264 16945 1 18267847437549407856 17492 54 16371304267837386374 1813 80 18060426793567651132 18681886 176 16950854724833998213 19319366 153 18040991843394670538 20691752 17 17897707976171084197 21033648 29 16701727247427248121 21285901 2 17774454788735043756 21521721 280 17969238861205718712 22149856 69 16844452812564209575 23419403 2 17833587795561405008 23559900 14 17561361795052566991 3052486 1 18268995293329372881 3411729 13 18197771317852161097 404807 78 16807309131622628875 4340502 62 17894909680824699640 469060 322 17201106732817992228 57527293 21 17630294585708390306 57527452 28 17676497128879444410 6086070 43 18268694062215335093 6669772 16 18265330793094122944 9999458 23 18334569191746426973 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 610.16 9.38 2.76 2.62 12.65 1.59 -0.23 0.78 -3.88 -1 1.73 -1.81 -1.2 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1366.24 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 5 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.26 10 0.14 11 0.97 12 0.14 14 -0.14 15 0.34 16 0.1 17 0.57 2 -0.68 20 0.12 21 -0.29 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 -0.15 28 -0.3 29 0.28 3 -0.57 30 -0.2 31 0.08 32 0.04 36 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.47 50 0.15 51 0.15 55 0.27 56 0.15 57 0.15 6 -0.49 7 -0.73 8 0.03 9 -0.57 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 14 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 3 12 18 19 hydrophobe 3 8 9 32 cation 5 5 7 11 20 22 rings 5 6 10 11 14 16 rings 5 8 9 30 31 32 rings 6 14 16 23 24 25 27 rings 6 5 10 11 13 15 17 rings 32 3 0 3 1 1 0 0 1 5