53377448 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 16 8 8 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 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 6 6 6 7 7 7 7 8 8 9 9 9 10 11 12 12 13 14 14 14 15 15 15 16 18 18 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 25 28 17 22 11 22 39 13 18 17 19 40 8 14 15 29 10 12 10 11 13 30 16 16 31 17 33 34 35 32 36 37 38 19 20 21 23 41 24 42 25 24 43 44 26 27 45 28 46 47 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 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 3.1874 -1.4207 0.244 0.2781 0.4256 0.3156 -5.23 -3.7819 -1.4799 -2.8342 -1.0734 -3.3752 -0.4994 -5.7618 -5.5469 -2.021 -0.5932 1.3469 1.2972 2.3375 2.2133 0.8416 3.2588 3.1959 2.3206 3.153 4.5207 4.6813 -5.8065 -3.1442 -4.1014 -6.6276 -5.564 -6.8445 -5.2983 -5.1933 -5.0763 -1.7945 0.9278 0.2935 2.3975 2.1722 4.0247 3.9132 2.8058 5.3447 5.6044 1.5506 -1.7564 4.0355 1.6887 -1.239 -3.0223 0.3558 0.6989 0.0106 -0.3113 1.3427 2.0312 -1.0856 -0.3174 -0.5244 2.3531 -1.989 -2.2881 -3.1916 -2.4476 -4.2408 2.9697 -3.4932 -4.3892 3.0164 4.1139 3.7466 2.3824 1.2824 -1.3522 2.8295 -0.6769 0.3066 -0.4692 -1.2949 -0.0501 -1.5109 3.4064 0.9139 -3.6686 -1.7579 -4.941 -3.6088 -5.2017 5.1346 4.4472 1.8343 0.2827 2.24 -0.1434 -0.0108 -0.7471 1.413 -0.3698 -0.2738 -0.0209 -0.1096 -0.0963 -0.349 0.151 0.9096 -1.5937 -0.2604 1.3703 -0.6279 0.4334 -1.6022 0.5331 -0.038 -1.5105 -0.444 0.1036 0.1143 0.2715 0.375 -0.496 -0.0576 -0.4782 -1.6871 1.7883 0.8418 1.0813 -2.516 -1.5221 -0.3346 0.0974 2.1964 -2.4406 1.3629 -2.2718 -0.3744 0.0146 0.3069 0.5004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E79A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.41 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339921516642917837 10411042 1 18051411764735268087 10483366 6 17478031118242853271 107951 10 17677885932250109192 11445158 3 17390225172421681589 11488393 25 18410570678427547187 11763715 3 17763488126631937494 12156800 1 16082525299359525360 12597179 24 18263647436275218147 12788726 201 17109885548123220915 13140716 1 18123474049288855481 133893 2 18129679512009958296 13540713 4 18187363187298616061 13540713 5 18059572452676409981 1361 2 18269267022840211476 13692114 37 17836635693639311875 138480 1 18195244417309495188 14028597 1 17703244991398361801 14784336 7 17682117669286432802 14844126 61 17616800476884860840 15320294 125 17970884844073769384 15664445 248 18127416635824341359 15775530 1 18042993006281102483 15927050 60 18269558393923108927 15961568 22 18123460584972635946 16719943 64 18267019639097308264 19930381 70 18410570652568397108 20028762 73 17981323714377579879 20101258 96 17979085881512353809 20642791 35 17977665312553245985 20775438 99 18337659923945510919 21033648 29 7779215719600513975 21133410 230 17683282335805121346 21344244 246 18341322392396557079 21927370 108 17908724846585462114 22311459 1 18267864064254586045 23559900 14 18193829350170955383 23598288 3 17323518969789381340 23728640 28 17906727360538311416 238918 7 18121231032160836891 244849 19 18042147413610288353 3298306 158 18338520845279738436 3383291 50 17907288107157393434 340366 18 17753046382441169836 4017518 198 18128537253575135140 4409770 3 17472695205323494861 5171179 24 18265624186583838313 5265222 85 18193284219964051444 532947 4 18411140242256181196 5385378 56 18341339963282052497 57527358 35 15763927498754948019 59755656 215 18410007763034837677 6138700 20 18410853266017389868 6669772 16 18339924925670057815 6700243 42 17197432035703434254 9981440 41 18265892651750941202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 9.53 6.93 1.25 10.38 1.36 0.14 -3.81 -1.39 -11.94 -0.02 0.38 1.24 1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.406 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 7 23 26 14 13 5 22 28 9 21 8 20 10 15 12 4 6 19 11 16 3 17 25 2 24 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.08 10 -0.15 11 0.12 12 -0.15 13 0.36 16 -0.15 17 0.63 18 0.18 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.71 23 -0.15 24 -0.15 25 -0.05 26 -0.15 27 -0.15 28 -0.11 3 -0.57 30 0.15 31 0.15 38 0.15 39 0.37 4 -0.55 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 6 -0.55 7 0.14 8 -0.14 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 7 14 15 hydrophobe 5 1 25 26 27 28 rings 6 18 19 20 21 23 24 rings 6 5 6 13 17 18 19 rings 6 8 9 10 11 12 16 rings 28 0 0 0 0 0 0 0 1 43