53301254 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 57 8 8 8 8 8 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 27 27 27 28 28 28 29 29 29 30 30 30 13 27 13 16 23 29 26 30 8 15 16 8 9 11 13 10 31 12 32 33 12 17 14 19 18 16 20 21 22 34 24 35 23 36 25 37 26 38 39 40 41 42 43 44 24 45 26 46 28 47 48 49 50 51 52 53 54 55 56 57 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 9 13 2 1 8 6 7 10 31 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 57 1.2938 1.5669 1.3317 -5.0831 3.4687 0.0153 0.2341 -0.6428 -0.8215 -1.8697 1.1077 -1.9722 1.1076 1.3666 -0.3324 0.8945 -2.8462 -3.0421 1.7081 2.1545 -1.0279 0.9105 -4.0209 -3.9229 2.4918 2.706 2.1106 2.2198 -5.1258 4.0193 -0.9511 -1.1557 -0.5029 -1.033 -2.843 -3.0591 1.5751 2.3568 -1.7219 -1.5739 -0.3081 0.6335 1.4181 1.64 -4.7008 2.9034 3.1075 1.6549 2.8393 1.2284 2.6568 -5.2104 -4.2782 -6.0333 3.2348 4.7178 4.5957 0.4183 -1.7215 -2.2641 1.9433 2.1694 -2.1197 -0.1045 -1.2796 0.9062 -0.5509 0.4857 0.6916 -0.5897 -0.2211 -3.5367 -1.6152 -0.9648 1.5391 1.7491 0.3532 -3.912 -4.3875 1.1313 -0.1115 2.3151 1.6211 0.0923 1.307 3.1939 3.4623 -1.9065 0.6467 1.9515 -3.7279 -1.939 2.4805 2.3147 -0.1834 -4.7424 -3.099 -4.2647 -5.4434 -4.0946 -4.3161 -0.4272 3.2964 -0.2044 -0.7366 1.0927 1.6267 2.15 3.057 3.8318 3.7113 4.2164 3.4463 3.7444 3.1146 2.2881 -2.3326 -0.6989 -3.0222 -0.4306 1.0886 0.561 1.6403 0.0678 -0.0098 0.7039 2.2156 -1.1947 -0.4355 -1.3837 -0.8245 0.4681 0.152 -2.2061 -1.7382 -0.2086 -0.4383 -1.0808 -0.8542 -2.0379 4.2436 5.1405 -0.0142 -2.7732 1.4097 2.653 1.6334 0.3857 -1.2825 1.0038 1.0707 -3.1304 -1.5672 -2.2128 -2.4867 -0.1146 0.7168 -1.0204 -1.7718 -0.6446 3.899 4.7965 6.0158 5.4781 4.5952 1.0692 -0.2871 -0.3424 -2.6483 -1.9297 -3.6604 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D500600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.2725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17840062776661291219 10764073 3 17043124344730469267 11477941 20 16970018306094904044 11578080 2 17335046863911952400 11582403 64 17822866388700781108 11640471 11 17750504264248949973 11763715 3 17181904066712402450 12788726 201 17466794100700469870 13134695 92 16372390490514452169 14022347 108 17259613176271493591 14713325 29 17761237774216547014 14817 1 15729766458384648514 14955137 171 17242174535196497418 15131766 46 17101384468443129336 15163728 17 18188792616032022357 15878777 1 9958957256083568306 16945 1 17915485949779483694 17980427 23 17898539082692721537 17980427 26 17095517444173275388 1813 80 17611744505418102603 21304303 282 17755011231220221446 21756936 100 17171258496627913868 22149856 69 18272082753374150285 22907989 373 17621068746036193781 23419403 2 16960480828865828714 23559900 14 18124871266869795591 238 59 18122656918432330231 376196 1 17896061934224012412 394222 165 17967813855571190329 469060 322 16896004659807236054 497634 4 17184123856662143992 5895379 119 17685768026389276045 6669772 16 16557030533627628858 9999458 23 17629448978881569386 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.06 6.56 4.44 4.19 7.31 4.8 4.44 -8.04 -4.66 0.71 -1.2 -7.41 -3.56 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1274.295 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.2 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 8 12 5 15 10 4 16 3 11 6 9 7 2 14 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.43 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.3 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.28 29 0.28 3 -0.57 30 0.28 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 45 0.15 46 0.15 5 -0.36 6 -0.66 7 0.2 8 0.44 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 15 21 22 hydrophobe 5 7 8 9 10 12 rings 6 10 12 17 18 23 24 rings 6 11 14 19 20 25 26 rings 6 6 7 8 11 14 16 rings 30 2 2 0 0 0 0 0 1 1