60187945 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 58 59 60 61 62 9 8 8 8 8 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 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 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 34 34 34 33 12 14 17 49 19 32 34 11 19 46 9 18 20 19 22 51 10 21 13 14 35 15 16 36 15 37 38 17 39 40 41 18 42 43 44 45 47 48 21 50 23 24 25 26 27 28 52 29 53 30 54 31 55 33 56 33 57 32 58 32 59 60 61 62 1 1 1 1 1 2 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 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 11 6 13 14 35 1 1 12 2 15 16 36 1 1 14 2 17 11 39 2 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 58 59 60 61 62 10.6088 0.1619 -0.5512 4.311 -8.6831 2.8985 -2.9792 5.1493 -3.5687 -4.6407 1.6692 -0.217 1.401 0.4708 0.9356 -0.6017 0.7049 -1.7231 4.1511 -3.6554 -4.708 6.5422 -5.7244 7.3972 7.0611 -5.4345 -7.0084 8.7707 8.4347 -6.4285 -8.0025 -7.7126 9.2895 -8.3185 1.8045 -1.0786 2.2914 0.6164 -0.4113 0.6325 1.7822 -0.8977 0.2622 1.2077 1.2896 2.8554 -1.4646 -2.0158 -0.3785 -3.3365 4.8462 7.0059 6.4647 -4.4411 -7.2582 9.4367 8.8405 -6.135 -9.0012 -9.2102 -7.5521 -8.0247 -0.9655 0.8406 -1.7415 -1.264 -2.6812 -0.0746 2.3523 -0.0499 3.027 2.333 -0.4116 1.7485 0.5948 -0.4664 1.9394 3.0683 -1.383 2.8778 -0.5359 1.2105 1.2175 -0.2838 0.2188 0.2892 -1.0872 -1.1043 0.567 0.0586 -1.3179 -2.079 -0.4076 -1.7306 -0.745 -4.0142 -1.4026 1.3313 0.7403 0.196 -0.8283 2.5978 2.4198 3.7953 3.4866 -2.3061 -0.8872 0.5843 2.1728 3.8319 -2.3268 0.5348 0.5443 0.9174 -1.5647 -1.4099 1.5926 0.5046 -1.9432 -3.0873 -0.1304 -4.6373 -4.4144 -4.0841 -0.0204 -0.6542 -1.8989 1.5122 0.2793 0.1218 -0.6435 -0.3137 0.3569 0.7228 0.8062 0.3849 1.9282 -0.1563 1.3718 -0.2691 -1.352 -1.29 0.5354 -0.9453 -0.0651 -0.2391 0.024 -1.1806 0.7763 -0.3095 0.4433 -1.1071 0.8499 -0.2241 0.5286 0.1949 -0.0918 -0.0758 1.257 0.9211 2.5511 2.5839 0.3903 2.1936 0.8652 0.4963 -0.8006 -1.0469 -2.1336 -0.6496 -2.0865 -1.7413 -2.656 -1.727 -1.0813 -1.9768 1.5407 -0.6289 0.7047 -1.8398 1.6399 -0.4956 0.855 0.0492 0.5966 -1.1286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396652900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18202003231259932152 10162869 55 17312823780500837086 10258705 36 18130518422540972702 10533779 1 9799149430952949179 11181472 205 11167940291023268642 11455722 242 18408041819159210086 11478447 183 18040712572294514005 11497681 19 18113615638976338510 11756154 67 18335701693904597031 11963148 33 18336255774250003083 12144603 126 17967814895644469561 12522641 126 17968667153999169484 13383668 262 18336267830624239798 1361 4 18336826364765289946 13690498 29 17894622640034993877 14068700 675 18411140264570190689 14671636 106 18409729590323189075 14856354 85 18131069299277455253 15274700 256 18408320013160662778 15392192 29 18113909269353738049 15461852 350 18335426725860998556 15728490 51 18334576832693817047 16992752 21 18407762525804664333 18335252 98 18272653412102654782 18608769 82 18273211989478630086 20105231 36 17060338501255474086 21344244 246 17969226796864832420 21585481 151 18342459283847610867 21781051 124 18272652355429819738 21792965 131 17168412797563966762 23569917 315 18268714914603862670 23729398 52 18117006682871287501 23729417 116 18260264127766324277 2747138 104 17989199331141062696 2835820 83 18265334088131299635 3178227 256 17275102834316592634 3525247 94 18261949641238319570 44280117 145 18335421227464849860 4461854 278 18059300958882455831 44802255 64 13262397774460110849 4760202 70 18041284373848556236 5381727 24 18259982640637148234 54039377 194 18334296496358219431 54583773 228 18336833082642494156 58260988 521 17917713504339116750 636775 8 18411140233639762286 999808 66 17775001271731201517 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.05 32.19 3.27 1.27 32.67 0.29 0.02 -25.73 0.09 -8.61 -0.27 1.1 0.1 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1372.188 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 22 31 5 34 10 15 36 25 9 30 27 26 12 4 21 32 17 3 7 33 11 29 18 35 8 23 24 16 20 19 13 28 14 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.19 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 33 rings 6 23 26 27 30 31 32 rings 34 3 3 0 0 0 0 0 1 3