49789167 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 17 16 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 20 20 21 21 22 22 23 25 25 26 26 27 27 28 29 29 30 28 17 19 14 15 11 38 12 39 13 40 16 41 24 17 18 24 25 45 12 13 31 14 32 15 33 16 34 17 35 36 37 19 20 21 22 42 23 43 23 24 44 26 27 28 46 29 47 30 30 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 11 4 12 13 31 1 1 12 5 14 11 32 2 1 13 6 15 11 33 2 1 14 3 12 16 34 1 1 15 3 17 13 35 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 -6.5484 2.3292 4.1201 5.2269 4.5173 3.8749 5.9213 -4.1953 1.4199 -3.7381 5.2613 5.5028 3.9434 5.4041 3.8721 5.5765 2.5158 0.3286 0.6282 -1.0178 -0.3694 -2.016 -1.6938 -3.4026 -5.0002 -5.1363 -6.1075 -6.3796 -7.3507 -7.4869 6.0909 6.4784 3.0987 6.1679 4.6233 6.39 4.6543 6.0687 3.6665 4.6226 6.0301 -1.2217 -0.1251 -2.4657 -3.0181 -4.2724 -6.0823 -8.2137 -8.4619 4.1361 -2.6914 -0.0133 2.6869 2.8098 0.2352 -0.329 -2.3667 -0.3703 -0.1474 1.5037 1.8583 0.7428 0.5969 -0.4377 0.8796 -1.0326 -1.2237 -2.5438 -0.8765 -3.5255 -1.8487 -3.1554 -1.4883 0.4817 1.8408 -0.2591 2.4593 0.3594 1.7187 0.8926 2.3424 1.431 -0.1269 -1.1932 1.5916 1.2629 3.1544 2.3482 -0.3726 -0.124 0.1432 -4.5472 -3.916 0.4757 2.4181 -1.3131 -0.2162 2.1873 -0.3859 -0.7602 0.9369 -2.0126 0.6552 -2.7259 3.2521 0.5909 -0.0984 -0.0188 -1.2187 0.2485 -1.3935 1.1113 -0.4084 2.5988 -0.3875 -0.1703 -0.5205 0.0744 -0.6342 -0.037 -0.3868 0.2149 0.1148 -0.1677 0.5284 -0.0366 0.6596 0.3772 -1.5958 0.364 -1.2694 0.7962 -0.6755 2.7702 3.0474 -1.8769 0.744 -2.8563 4.1964 0.3836 -0.9082 -0.4809 -0.3732 -0.4903 0.7651 0.9816 0.4838 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7B8EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.294 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186810196972998859 10050765 1 18411984654782609143 10673678 19 18270686364109644071 10883706 89 17315057875425574771 10939801 23 18114472274203789844 10981352 41 12612759038058520145 12107183 9 18334284345817053498 12342043 65 13262661614031818130 12422481 6 17748816402341804556 12661589 4 9078820892629893092 13540713 4 18269857409103956767 1361 4 9727051145882337205 13673619 4 13695861490188532162 13782708 43 12613026197724519129 14168556 18 18339084895721025859 14294032 229 18410849988524580223 14790565 3 18337116781583699485 15238133 3 18410289251033158370 15400415 2 18268151968786496927 15979999 66 17480877319850071774 18393751 57 18114187415689070011 18608769 82 18341054116682723243 19053607 189 18410572847249427049 19246450 95 17389909350385230274 19302320 297 18334018319136254924 20058555 10 18338239267799215181 20691028 202 18268148665766878545 20715895 44 18343018900214963120 20775438 99 12607406620382743180 21033648 29 18272366524797244770 21585481 104 14620527692304327873 21599406 157 14620788272155152233 22033318 11 17894347757231656360 22122407 14 17750530648201731980 23559900 14 17845389893924886038 23569914 2 16842445112215021976 2748736 6 18410005525303966293 2838139 119 18413384328773002039 312425 54 16081374080741674803 3459 39 18341033186114502098 3663271 9 17313386780944210347 3862424 121 12822424941036365613 3918712 181 18343864437178570184 44249763 50 17774712164855971295 44317340 157 17918001559411868863 465052 167 10881405330713494555 5104073 3 17530966929241141779 5109719 28 18339656619685484449 5219985 13 18413390930222541479 5372103 7 15912181270731447138 5718773 13 9151170922865087021 59682541 52 15841280263371440620 636775 8 8069752931624364784 6712543 237 15140967270784994369 9849439 229 18409451413855364823 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 577.93 21.04 4.16 1.71 19.83 0.11 -0.66 21.74 -4.83 2.97 1.09 -5.05 0.75 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1236.742 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 24 56 16 28 48 43 9 7 39 3 30 5 59 68 57 41 23 15 35 11 21 46 17 61 20 69 65 38 34 6 54 26 40 37 49 32 70 10 22 67 60 51 4 44 31 62 63 36 53 50 18 8 25 47 27 58 14 33 55 66 42 13 19 2 29 45 52 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.55 11 0.28 12 0.28 13 0.28 14 0.28 15 0.46 16 0.28 17 0.2 18 0.23 19 0.04 2 -0.08 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.54 25 0.12 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.56 30 -0.15 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 6 -0.68 7 -0.68 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 2 9 17 18 19 rings 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 3 11 12 13 14 15 rings 30 5 5 0 0 0 0 0 1 2