44257194 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 8 8 8 8 8 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 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 19 19 21 21 21 22 22 22 6 11 12 33 18 21 17 34 20 22 7 10 23 8 24 25 9 26 27 11 12 13 15 14 16 18 28 17 29 19 30 17 31 20 20 32 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 6 1 7 10 23 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 0.8217 4.855 -3.7832 5.0388 -5.4409 0.1085 0.5405 2.0165 2.8078 -1.3743 2.1768 4.2008 -1.9082 2.9255 -2.2061 4.9477 4.3098 -3.2737 -3.5716 -4.1054 -2.8652 -6.2208 0.3287 -0.0546 0.4105 2.1447 2.3756 -1.2174 2.424 -1.8041 6.0285 -4.1565 5.809 4.437 -3.4418 -2.1193 -2.4089 -7.2567 -6.2135 -5.9192 -0.3515 1.7501 -1.3621 -2.414 -0.2692 0.8758 1.5469 1.9125 0.7614 0.5675 -0.2842 0.7383 -0.2642 -1.3549 1.1152 -0.326 -1.3738 -0.5483 0.8312 -0.0006 -1.8804 0.3302 1.5436 2.4443 0.8648 2.7772 2.1915 -0.6768 -2.1694 1.765 -0.3463 1.2916 1.5614 -3.0478 -2.5019 -2.5338 -1.082 0.0091 1.4232 -0.0251 0.5778 -1.095 -1.6138 1.1999 0.3315 0.3525 -0.954 -0.8606 -0.3087 0.3447 0.3782 -0.4558 -0.6397 0.8738 1.3214 0.0505 0.7111 -0.6473 1.3138 0.3294 -2.5744 1.3645 1.1973 -1.1602 -1.8041 -0.1983 -1.8578 -1.3661 1.3914 2.0942 -0.0673 2.1025 -1.0995 1.6268 -3.2676 -2.1089 -3.1696 1.2136 1.2931 2.3557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A34FAA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.7752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.63 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18201433718522876383 10366900 7 14692303832376267485 11578080 2 18126532756982249929 11796584 16 16773527624389933094 12107183 9 17760653563948332753 12236239 1 18413395345295459913 12403259 415 16370721526157537903 12553582 1 18261100855781647258 12616971 3 18410005529245369102 12633257 1 17275102838511326953 12788726 201 18059307482230240609 13167823 11 18342740723556747236 13533116 47 18335424564516600352 13726171 33 16913150362426332113 13760787 5 18334571351993664118 13782708 43 16443347572313399403 14386348 63 16588029025888629769 15537594 2 18411704308890524046 15788980 27 18260543407359448780 16988056 13 11182198589702726543 17357779 13 17385714786276289684 17844677 252 17821734896657023645 1813 80 18262248711608656788 18186145 218 16081367419295033112 200 152 18333730199844578888 20511986 3 18341601616515031145 20554085 129 16630245780655956867 20600515 1 16917349251409175489 20645477 70 17676487237890976242 21033648 29 16805592707417864917 21065201 7 16845300423246289980 21267235 1 18188216407904629506 221357 26 17458339732746267093 23175994 123 17095248016416683381 23366157 5 17698710730136913673 23557571 272 16128110969727110305 23559900 14 14635166636691367758 23596394 208 16515676719964035738 34797466 226 16701748241085511544 351380 3 18410854343589996570 46194498 28 15936700353554276166 465052 167 18261402130267689098 5104073 3 17560234851236790835 5281201 14 16370725920167583910 5385378 56 17058953065313112755 542803 24 18342745121672064113 573450 72 17989204845620067865 602551 16 17060052692087237726 9981440 41 17331675159592100824 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.4 12.78 1.86 1.59 2.86 0.58 -0.44 2.22 2.97 -0.78 -0.54 0.61 0.54 -3.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 4 8 17 14 18 5 16 12 19 2 11 3 7 6 9 21 15 13 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.53 20 0.08 21 0.28 22 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 4 -0.53 5 -0.36 6 0.42 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 6 1 6 7 8 9 11 rings 6 10 13 15 18 19 20 rings 6 9 11 12 14 16 17 rings 22 1 1 0 0 0 0 0 1 9