49791050 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 17 9 9 9 8 8 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 26 29 29 29 10 12 14 12 17 14 18 34 10 11 30 31 14 32 12 13 15 16 19 20 17 33 35 21 22 24 36 25 37 23 38 27 39 28 29 26 40 26 41 28 42 43 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 10 5 9 14 32 3 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 4.3711 -7.0887 -5.2592 -6.0372 1.2184 -1.0437 3.5367 -1.7049 1.2304 0.464 2.5728 2.5045 3.7944 -0.8409 3.9343 4.9057 4.727 -3.0223 4.2065 3.7975 -3.7571 -3.5863 -5.0556 4.3413 3.9327 4.2046 -4.8849 -5.6195 -5.8413 1.196 0.8663 0.2943 5.8964 -1.3719 5.571 4.3156 3.5848 -3.3207 -3.0802 4.5529 3.8233 -5.325 -6.6291 -5.3178 -1.7696 -2.9206 -1.7701 3.0412 2.9562 3.4153 0.9628 0.6056 1.854 1.1951 2.5696 0.5991 2.0039 -0.8366 1.426 2.8079 0.7632 -1.582 -1.4771 -0.3447 1.6748 -0.541 -2.9678 -2.8627 -3.6081 1.4786 0.3705 -1.7257 -0.1733 0.2001 1.8562 1.0204 0.2542 3.4799 -1.0984 -0.911 -1.0578 2.5544 -3.5358 -3.3484 2.1878 0.236 -0.352 -0.1688 0.0687 1.7345 0.5207 -0.6047 0.1511 0.4562 0.4038 0.8527 0.2406 0.3011 0.0082 0.1414 -0.0793 -0.1464 -0.0683 -0.02 1.068 -1.3109 0.4025 -0.9127 -0.0675 0.9837 -1.3952 -0.2479 -1.3826 -0.9602 0.3834 1.1715 -0.5462 1.9373 -0.3294 1.1066 -0.1875 2.0359 -2.2148 1.0984 -1.2849 1.886 -2.3615 -2.0778 -1.3384 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C04A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.6783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.563 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 117089 54 18055077549598756830 11719270 70 18339072787997182912 11796584 16 18116421557837075457 11963148 33 18265041604251010842 12107183 9 17984153560680789577 12422481 6 16988000471069000751 12559416 39 17978762672276579631 12623949 98 18412271635552705580 12730499 353 18339080514173966744 13553639 21 18335425672835805035 13782708 43 18187364307894495083 13955234 65 18201150074535369280 13965767 371 11095013988215236162 14429380 30 18124034529747176206 14848178 5 18269830917834156794 14910302 57 17895465947692983933 15003188 105 18187360983600559362 15019793 15 18268427009254085959 15250474 111 18057870515058960551 15392192 29 17840036143511118422 15419008 42 18190999258359207797 15537594 2 17917428786630695861 16991971 28 18270685247919508766 17492 89 18340206267987948576 17909252 39 18412540994791132296 18365409 1 17688598582136900108 19301676 85 17402045596582614295 19319366 153 18128530656110177348 20567600 70 18337383826182659762 20645477 70 18411136939859243456 21033650 10 16661204728905761117 21197605 99 18266741479318457122 21344244 246 18340502089020682932 22393880 68 17968084288508469689 23424784 1240 18409173216276096763 23559900 14 18266166254147972145 23569914 152 17763428783764361989 239999 70 18188204403191884688 25222932 49 18128816524278659078 3004659 81 18261390010397311856 3089732 80 18410016533257854879 314194 84 18202275944319060733 32027 91 18266170630613716511 345986 75 17489591142783507449 34797466 226 17023189361669604397 404807 78 17753066161171190674 4073 2 18260548969822606481 437795 96 18046075018915418619 439807 62 18259985959728898483 44062 13 18048598118700799756 4435113 14 18187942711014011387 46194498 28 17968657245272136700 50009960 94 18043224913024802698 5104073 3 18202282472590470425 613672 6 18053648201714452438 6695519 79 17838065053743179048 7970288 3 17978791208244346542 9831232 110 18262521519853209791 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.15 16.71 5.5 1.1 22.96 3.89 -0.08 13.4 -0.88 -8.17 -0.09 0.27 0.39 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.502 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 49 18 45 6 26 20 34 37 23 17 19 30 27 3 36 24 29 41 40 47 42 31 2 48 4 32 7 33 21 22 25 8 9 28 13 11 38 5 43 10 12 15 46 39 14 35 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 0.34 11 -0.14 12 0.39 14 0.57 16 -0.15 17 0.16 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 1.16 3 -0.34 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.57 7 -0.62 8 -0.55 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 6 acceptor 1 8 donor 5 5 9 10 11 12 rings 6 15 19 20 24 25 26 rings 6 18 21 22 23 27 28 rings 6 7 11 12 13 16 17 rings 29 1 0 1 0 0 0 0 1 2