44142206 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 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 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 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 30 11 24 11 13 6 13 14 6 7 9 11 8 31 10 32 33 10 15 12 17 16 13 18 21 34 35 19 36 20 37 22 38 23 39 20 40 41 25 26 23 42 43 27 44 45 28 46 29 47 48 49 50 30 51 30 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 6 9 7 11 2 1 6 4 5 8 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 0.8469 0.7154 0.1943 0.2664 -0.8213 -0.3361 -1.8774 -1.5946 -1.3983 -2.4632 0.3279 -1.1277 -0.1809 1.346 -1.9288 -3.6715 -2.1948 -1.6909 -3.1519 -4.0167 2.6917 -2.7504 -2.5069 1.9523 3.4129 3.2208 2.4105 4.6632 4.471 5.1923 0.3845 -2.6546 -1.4367 1.3265 1.1707 -1.263 -4.3368 -2.3895 -1.4954 -3.4335 -4.9607 -3.3689 -2.9365 2.7716 1.6389 3.0147 2.6754 1.5953 2.7075 3.2571 5.2249 4.8829 6.1657 -1.5139 0.7238 2.4773 0.3062 -0.2337 -0.7298 -1.3087 -1.3452 1.1735 -1.6882 -0.2548 2.0194 1.6237 -0.1022 -1.6316 -2.3204 1.6753 3.3051 -2.2563 -2.5994 0.0162 2.9539 3.7647 -1.6777 1.2061 -1.0634 -3.1199 1.3164 -0.9532 0.2368 -1.5493 -0.9394 -2.2037 0.5216 -1.1283 -1.3844 -2.5917 1.0758 3.9713 -2.4859 -3.0904 3.315 4.7609 -1.0179 -1.4187 2.0549 -1.9995 -3.7913 -3.4008 -3.2808 2.2427 -1.7939 0.3225 2.0158 2.5743 -2.0544 -1.2464 0.9768 -0.4185 1.388 -0.9811 0.9067 0.0615 1.9503 -0.1804 -1.2524 -2.1389 -2.2955 -0.1817 1.9539 -0.2367 -2.5536 -1.5042 -1.4838 1.8952 0.7943 2.9098 -1.5824 -0.7767 2.8685 -0.9738 -0.1681 -0.2668 -0.3153 2.0617 1.8411 -3.0413 -2.4842 -3.1149 0.6308 2.8396 -1.0734 -3.5778 -1.7242 2.7115 0.7454 2.6042 3.9274 -2.1313 -0.6961 3.158 1.8528 3.5416 -1.0508 0.3824 0.2072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A18E7E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.378 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15482131447748349283 11135609 12 16908894230267327447 11135926 11 16878523250435161030 11421498 54 18411701027557368827 11578080 2 17418091048348494249 11582403 64 17975161771478114153 12035759 4 18187357714676298229 12156800 1 18058425657088481893 12422481 6 17695396608890420123 12788726 201 18340476803641083171 13004483 165 18130507551792862903 13911987 19 17829345918461282726 14028597 1 18187651331604780379 14251757 17 17169255147338370895 16945 1 17758164433274747133 1813 80 17914317220564409571 20600515 1 17975388507128097465 20691752 17 17701523224529166174 20905425 154 16596779789641691333 22182313 1 16199281275514706474 23419403 2 17322128061736263011 3027735 51 17531514430471271998 35225 105 18128521675021818241 404807 14 16378267354859296904 513532 50 17470690740393261607 57527295 17 17761508280189350191 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.8 7.23 3.93 3.09 7.78 2.2 1.53 -2.01 -2.16 -4.67 0.49 0.73 -1.43 -3.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1326.612 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 22 19 12 26 7 15 28 23 27 10 25 6 18 20 11 4 24 14 16 17 21 3 9 13 5 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.43 10 -0.14 11 0.66 12 0.09 13 0.54 14 0.44 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 0.2 51 0.15 52 0.15 53 0.15 6 0.44 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 5 5 6 7 8 10 rings 6 21 25 26 28 29 30 rings 6 4 5 6 9 12 13 rings 6 8 10 15 16 19 20 rings 6 9 12 17 18 22 23 rings 30 2 2 0 0 0 0 0 1 1