31621 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 3 1 5 4 9 6 23 2 1 6 4 10 5 24 2 1 12 1 15 16 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 44 45 46 -0.3642 0.8011 -3.4612 2.4459 3.2141 1.978 3.0811 1.611 4.4881 0.7642 5.7111 -1.5944 6.9379 5.9649 -1.8272 -2.7306 -3.5371 -2.9941 -2.851 -4.7361 -5.9523 -6.9491 3.1606 2.0791 3.5169 3.8677 2.3358 0.6857 2.1552 1.345 4.4337 -1.6004 -2.1291 -0.9902 7.4435 6.7031 7.6356 5.0502 6.4374 6.6332 -2.9241 -3.7379 -1.9746 -4.6772 -4.7815 -7.8329 -0.7855 -0.2333 2.3127 0.4661 0.0423 -0.6859 0.2258 1.7027 -0.6481 -0.5358 -0.1012 -0.6772 -0.9609 1.3792 0.7601 -0.9798 0.0617 1.183 -2.3607 0.2122 -0.0727 -0.3049 0.6876 -1.6761 -0.7745 0.9628 0.3184 1.5685 2.5458 2.0033 -1.7357 -1.3699 0.8018 1.437 -0.7604 -2.03 -0.7491 1.9714 1.6559 1.6689 -3.0899 -2.4788 -2.6062 -0.4656 1.2233 -0.5109 -0.1054 -2.0222 -0.3988 0.847 -0.3703 0.0288 2.1753 0.8015 -0.2365 -0.8372 -0.0994 -0.8079 0.0281 -0.0608 -1.2579 0.1312 0.3777 -0.4148 0.687 1.2343 0.4641 -0.1639 -1.2422 0.464 2.2726 2.3698 2.9736 1.3722 1.2421 -0.2174 -0.2647 -1.6584 -2.3091 -1.071 0.9783 -0.0041 -0.7888 -0.1575 0.8874 -0.8784 -0.1261 1.3163 1.295 2.0935 1.6547 -0.7211 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007B8500000009 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.9366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187643643908933696 10354089 29 17489588956776696974 10366900 7 18335975454391933683 106641 1 17749394805550678337 10968037 39 8574709092355969771 11045977 3 18341050821904340803 11315181 36 17167870763704922389 11646440 116 14333413367241077827 12166972 35 16773792632108550865 12236239 1 17022626381292377855 12403259 415 17846205649056831905 12507557 5 17060338547724933154 12516196 113 15719391741500500887 12553582 1 16153980348056197922 12596602 18 17748826297941608080 12633257 1 18410005568089784409 12788726 201 9295021128702297087 14123256 10 13045945707591530282 14170010 4 15985109604573640862 14251764 18 17917990590296950732 14341114 176 18334580156945789044 15527383 91 17418092126881008088 15537594 2 16732978747511309770 15788980 27 12103844583810995548 1601671 61 17275386491569245276 17844677 252 18334863805613885964 1813 80 16009037129336356238 20281389 69 18343863316655582120 21033648 29 18130493163499856097 21065198 48 17023176068281443497 21267235 1 16226054378928634558 21521721 280 15357990005414643036 21792961 116 18272940384732358910 22224240 67 17676767651736731050 23402539 116 12823289092154500000 23536379 177 18260830376517189850 23559900 14 18337106886348320873 23569943 247 14475309655442730156 23622692 88 17676490561974370631 339767 52 16370727045638906265 34797466 226 18339092553172487236 3545911 37 17632859724264919479 5486654 2 13840270282180873512 57724786 102 17346027982918019872 59755656 215 18408325458177432583 59755656 520 16415473853206234191 9996256 80 18060698394741303847 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 435.14 16.1 1.58 1.3 3.13 0.16 0.17 -0.4 1.77 -0.58 0.11 0.22 0.09 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 900.179 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 253 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 130 122 168 118 81 141 31 87 172 32 154 173 54 82 85 117 176 175 62 163 161 29 162 167 110 158 129 127 103 183 101 108 180 121 24 23 88 137 170 159 124 116 133 152 2 22 126 182 166 55 40 64 84 106 113 179 76 184 53 169 46 115 38 149 128 155 95 99 145 19 140 151 148 131 147 78 89 91 178 157 143 37 86 144 107 138 156 10 136 146 164 96 92 100 39 58 160 109 30 112 49 150 7 74 120 177 94 65 125 123 60 20 174 111 43 135 80 61 72 1 33 18 27 44 171 93 77 119 51 56 132 41 52 90 36 105 6 181 11 97 50 153 66 17 114 102 25 45 98 28 79 16 69 21 34 73 35 75 165 15 5 134 26 14 8 139 71 83 142 12 59 3 13 68 42 48 4 57 63 104 67 70 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.43 10 0.72 11 -0.28 12 0.42 13 0.14 14 0.14 15 0.06 16 -0.28 17 -0.12 18 0.49 19 0.14 2 -0.57 20 0.34 21 -0.2 22 -0.18 23 0.1 24 0.1 3 -0.57 31 0.15 4 -0.19 46 0.18 5 -0.06 6 -0.1 7 0.09 8 0.09 9 -0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 11 13 14 hydrophobe 3 4 7 8 hydrophobe 5 12 15 16 17 18 rings 22 3 2 1 0 0 0 0 1 5