4499644 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 24 12 13 23 47 23 14 17 37 7 8 9 10 12 25 26 13 27 28 29 30 31 32 33 34 12 13 14 15 16 35 36 19 20 18 38 39 23 40 41 21 42 22 43 24 44 24 45 46 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 44 45 46 47 2.2896 -1.4631 3.5508 3.5943 0.7078 1.5383 2.0068 0.0214 2.3048 1.8378 0.3876 1.6246 -0.4308 0.0021 -1.2499 -2.5059 0.6899 1.5212 -3.7112 -2.4282 -4.8707 -3.588 2.9801 -4.8092 3.0989 1.5779 -0.5277 -0.2936 2.1435 3.3838 1.9919 2.9104 1.3178 1.5161 -1.2074 -1.3285 1.4681 1.0695 -0.3223 1.1133 1.472 -3.7697 -1.507 -5.8218 -3.5415 -5.7124 4.4977 0.0712 1.9015 -4.0526 -2.6309 -1.4921 3.5264 2.4414 3.4118 3.4255 4.9083 0.8706 1.035 2.0381 -0.3626 -0.5655 -0.6755 -2.6857 -3.7805 -0.2457 -1.2037 -0.3471 -1.305 -3.4062 -0.8767 2.4775 2.6111 3.6425 4.134 2.4671 3.534 4.2151 5.035 5.0399 5.7162 -1.5114 0.1031 -1.3926 -2.4772 -3.0958 -3.9899 -4.7006 0.1654 -1.5663 -0.0144 -1.7211 -0.9566 -3.8175 -1.1151 1.1684 -0.9518 0.818 0.1094 -0.1625 -1.1476 0.0668 1.1713 -0.7769 0.0773 -0.7387 0.514 0.4324 1.2615 0.4291 0.9086 0.2496 0.9601 -0.8492 0.1916 -1.6178 0.0986 -1.0972 -1.2463 -2.1431 -0.8548 0.8303 1.6745 1.0125 1.8639 -0.9622 -1.7326 -0.1099 1.8126 2.1245 -0.5523 1.9158 0.992 -0.747 0.8415 1.9636 -1.2904 0.5971 -2.62 -1.6952 -1.0546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044A8BC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.0005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18193564371953294891 10871710 139 17905057949368154830 1100329 8 18193839465045810290 11101153 10 18191309274375112766 11265709 11 18266461996911101027 11578080 2 17772164463091080857 121448 382 17479450587964456843 12553582 1 18266754497011104599 12730499 353 18190467263041982347 12788726 201 17469597417438727731 13004483 165 17905310841669833091 13009979 54 17917153802040756779 13140716 1 18051429640367483690 13583140 156 16449235676171509369 13681431 1 18335966602400968083 13690498 29 17695640554391170502 138480 1 18409731733506439041 14508225 48 18124300624055005679 15042514 8 17690006630702031555 15131766 46 15149479573495642086 15420108 30 17553513313023010768 16087824 20 17617098006660832949 17539 30 17689987947357202847 1813 80 18267578022756929499 18186145 218 18121225534929940397 19784866 34 18122909991254801873 20101258 96 18049457940972637123 21041028 32 18192161395184304659 22112679 90 18052836761705762307 2255824 54 18339922731089579135 23419403 2 17318402688803004244 23559900 14 17836662077671429716 3091708 16 9070201812262903832 3886686 26 17262128824959290880 4017518 198 18055909051762610984 474 4 18122342643191663249 532947 4 18339080505551824970 633830 44 18126582334321795973 6443956 14 18336257951486263102 7471813 234 18341322302112559703 81228 2 17541364757365232859 9925002 15 17979084785921393677 9981440 41 17906163310988665449 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 7.01 6.18 1.28 4.4 11.06 -0.12 -8.3 -1.84 -4.9 -0.04 0.32 -0.21 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 980.148 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 36 60 66 45 54 14 30 64 55 70 47 19 72 61 49 3 17 53 12 35 52 37 38 23 4 26 21 68 6 41 69 62 8 20 32 58 44 5 63 27 11 73 65 33 34 18 16 40 56 50 51 7 9 67 59 46 31 13 43 48 24 25 22 39 42 1 71 28 57 29 10 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.57 11 0.03 12 0.49 13 0.49 14 -0.04 15 0.28 16 -0.14 17 0.37 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 -0.15 3 -0.65 37 0.4 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.87 7 0.06 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 11 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 23 anion 3 6 9 10 hydrophobe 6 16 19 20 21 22 24 rings 6 6 7 8 11 12 13 rings 24 0 0 0 0 0 0 0 1 13