69923047 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 8 8 8 8 7 7 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 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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 24 25 26 26 27 28 28 29 29 30 31 31 31 12 15 13 47 14 48 20 49 12 21 24 18 19 25 16 23 45 22 24 21 27 23 27 25 29 13 32 14 33 15 34 20 35 17 18 36 19 37 38 39 40 41 42 43 44 22 23 46 26 28 50 51 30 52 30 53 31 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 12 1 5 13 32 1 1 13 2 12 14 33 1 1 14 3 13 15 34 1 1 15 1 14 20 35 1 1 16 7 17 18 36 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 48 49 50 51 52 53 54 55 56 5.0149 5.5042 7.4827 5.4771 3.0831 -4.407 -1.3671 1.014 2.6317 0.2509 -5.8463 4.5814 5.3483 6.6642 6.2176 -2.4801 -2.9681 -3.6965 -3.8852 5.8899 2.2725 0.9939 -0.039 2.2814 -5.4482 -6.0236 1.5491 -7.0752 -6.871 -7.513 -8.6363 4.8045 4.8376 7.2372 6.9457 -2.2011 -2.1714 -3.558 -3.408 -4.3447 -4.6657 -3.3156 5.0692 6.7678 -1.5433 2.6714 6.0916 8.2959 5.2767 -5.701 1.7444 -7.5438 -7.1661 -8.2552 -9.1833 -9.3569 1.2547 -1.3039 -0.265 3.9965 0.0317 -0.7361 -1.0911 0.7944 -2.3508 -2.8189 0.5134 0.0504 0.0071 0.6558 1.7438 -2.0151 -2.3642 -1.3398 -1.1985 3.0602 -1.0674 -0.5731 -1.5036 1.1254 0.1583 0.6382 -3.1557 1.5405 1.3921 1.9296 2.8911 -0.8047 0.6101 1.0134 1.917 -2.9037 -2.5079 -3.2887 -0.5963 -2.0878 -1.5629 -0.4007 2.9461 3.4579 -0.0936 2.1332 -1.25 0.2048 4.8274 0.3654 -4.2167 1.9365 1.658 3.917 2.7098 2.7944 1.0305 -1.4583 0.1475 0.6845 0.1762 0.1298 -0.2955 -0.1502 0.3184 0.0553 -1.244 0.3649 -0.9528 -0.5723 0.3958 -0.3596 1.0403 -0.9983 1.413 -0.2955 0.1654 -0.0383 -0.0916 -0.0169 -0.0018 1.1638 0.2483 1.0469 -1.3181 -0.2142 -0.3734 1.0143 -1.7135 -1.4326 1.1964 -0.9368 1.7765 0.9984 -1.7501 -1.4697 2.0897 1.9031 -1.0105 -0.8138 -0.3452 -0.0547 -2.2312 0.4 0.2209 2.1615 0.3619 1.9438 -2.3285 -0.3858 -1.3049 0.4458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AF0E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.969 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749391443245264003 10006869 2 18339354159219159130 10066227 112 18410856572683317445 10209105 3 18195529196061153086 10554248 39 17131564872686627428 11297750 10 17390783367461755286 11578821 258 18048034362338921820 13673619 4 10592036960855430507 13690498 29 17201624774915854887 13782708 43 11455892455650649539 13944108 23 18341331076625347832 14394314 77 18270124509822004081 14790565 3 18265617757175875964 14931854 50 17846778465130361601 15064981 113 16630256830678778037 15183329 4 16128660734230672103 15320294 125 13118009899015659161 15350500 55 17968653806073821373 15510800 12 11311763004563670613 1577012 14 18342450410376319527 2026 5 10303813173125963933 20691028 202 18337669831685391692 21033648 144 18335134255789447239 21033648 29 18339632468978948976 21298829 104 18411982426031503777 21307412 95 12535045531487781997 22149856 69 7781523645597949438 23389318 12 11383822797318638922 2748736 6 18411410743823689113 3918712 181 18342733052941317120 393628 194 18342746187621363873 4144715 1 18044946907041557938 4340502 62 16081085979042201226 50009960 94 11310408328808344964 5104073 3 18040714771096925299 5385378 56 18187926140697912530 54039377 194 8574708014203270689 5718773 13 9799691498083396957 58083652 198 14563092601983141175 59682541 52 16845297116248144390 6009941 240 18261116291588232371 6081469 158 12031781454072166769 6086070 43 17560793364119814507 6328613 192 18343303690674577425 6898599 12 18130784628882006663 999808 66 9655574124280871401 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.62 24.53 3.55 1.09 15.4 0.97 0.02 23.73 1.6 -1.18 -0.39 0.91 0.02 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1263.383 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 133 159 168 141 30 135 44 144 14 175 87 164 95 53 97 130 26 174 172 11 96 69 176 119 70 140 31 40 148 147 68 18 88 110 112 166 118 3 153 25 49 45 64 145 90 151 23 160 165 24 41 104 131 37 171 75 114 38 16 150 136 170 9 109 32 27 134 167 155 77 103 50 99 20 47 156 10 12 89 107 55 132 63 101 121 161 56 139 46 62 86 127 43 124 93 115 143 108 152 39 102 126 48 129 100 71 105 67 72 111 163 13 33 58 137 76 138 94 80 35 123 106 81 142 82 98 21 113 15 73 61 122 51 92 85 52 54 157 91 117 83 59 128 162 57 60 36 42 79 66 173 19 28 158 169 116 84 8 74 5 17 7 120 34 6 29 65 149 125 22 146 78 154 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.56 10 -0.62 11 -0.62 12 0.54 13 0.28 14 0.28 15 0.28 16 0.37 18 0.37 19 0.37 2 -0.68 20 0.28 21 0.11 22 0.23 23 0.41 24 0.04 25 0.41 26 -0.15 27 0.47 28 -0.15 29 0.16 3 -0.68 30 -0.14 31 0.14 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.4 49 0.4 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.84 7 -0.87 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 cation 1 7 donor 3 5 8 24 cation 3 5 9 21 cation 3 6 11 25 cation 3 9 10 27 cation 5 1 12 13 14 15 rings 5 5 8 21 22 24 rings 5 6 16 17 18 19 rings 6 11 25 26 28 29 30 rings 6 9 10 21 22 23 27 rings 31 5 5 0 0 0 0 0 1 3