53377452 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 19 20 20 21 22 22 23 23 24 24 25 11 18 11 12 35 15 20 18 21 40 7 8 11 26 9 27 28 10 29 30 10 31 32 33 34 13 14 15 16 17 36 18 19 37 19 38 39 21 22 23 24 41 25 42 25 43 44 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 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 3.8188 -1.9028 1.4776 -1.4757 -3.1772 2.7339 3.8941 2.9217 4.9503 4.1251 2.7606 1.1103 -0.2235 2.1012 -1.3 -0.5665 1.7584 -2.1576 0.4245 -2.5079 -3.3712 -2.6917 -4.4041 -3.7214 -4.5771 1.7877 4.286 3.5619 2.032 3.111 5.656 5.5176 4.6851 3.7924 0.7145 3.1545 -1.602 2.5289 0.1574 -3.7935 -2.0338 -5.073 -3.8562 -5.3773 0.328 1.9855 0.2875 0.0898 0.219 -1.7546 -2.4005 -2.1329 -2.6636 -3.0688 -0.2653 1.6323 2.0233 2.5896 1.0333 3.3715 3.938 1.1391 4.3289 -0.8414 -0.7825 -1.852 -1.7091 -2.7836 -2.7115 -2.1504 -1.8046 -3.3594 -2.6294 -1.253 -3.4431 -1.7504 -2.985 -4.1086 -0.3637 2.3728 3.6918 4.6846 5.3786 0.2482 -1.9193 -1.6608 -3.5649 -3.4369 -0.453 2.1603 -0.1826 -0.8101 1.414 -0.11 -0.8689 1.3635 0.1948 1.4028 -0.2716 -0.2834 -0.1669 -0.5008 0.0645 -0.2679 -0.6016 1.3154 -0.4852 -0.6342 0.4597 -1.5833 0.6161 -1.4351 -0.3366 -0.4985 -1.6991 -1.2871 1.7656 1.9902 -0.106 0.4085 2.3387 1.2994 -0.0166 -0.6031 -0.1861 -0.7713 -0.5653 2.2209 -2.4464 1.471 -2.1775 -0.223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E79AC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 76.0731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17835517498360401237 10622 236 18058154215393674815 11014199 57 18412829066531673374 11069576 57 17983843760204688983 11135609 187 17977108186528317564 11370993 144 16986022376979611162 11552529 35 17987510408329449906 11578080 2 17987218097393591873 12107183 9 18341062839544497593 12128747 34 15479604580832783606 12553582 1 18409453544449034046 12788726 201 17900542276766368658 13004483 165 18338514123608583705 13009979 54 18131362907230231018 13140716 1 18339922593772003440 13533116 47 18123469638695325319 13911987 19 17607549091649150532 14114206 34 17314235462418936962 14117953 113 18197779895428768031 14674994 50 17630011937714712245 14767858 380 18188791543022992798 14844126 61 17829600665830253154 14863182 85 18047469221366006380 15042514 8 18121502345176327213 15099037 8 18342744052351619633 15230672 131 16825037231823600774 15537594 2 18265074507799734446 16728300 4 17029942295735875825 17138139 8 16618976155047351423 17492 89 18339365292001548987 17818456 19 17987815050686835529 1813 80 18411414020751977587 20028762 73 17910957164943937588 20291156 8 18412263938839760023 20775530 9 18413102879154722718 21033648 29 13469038924505743851 21133410 52 17909243005190239742 21421861 104 18127434425726099751 2255824 54 18122628524398586100 235170 7 14996867441064126826 23598288 3 17973458606676455900 23728640 28 17615398169571748688 345986 75 18059863925856691507 4409770 3 17902227806422234221 463206 1 18260270758546547115 484985 159 17829035529353940598 5265222 85 16537366485678159766 563151 97 18049173451203957485 56633871 153 18199193888799356203 59682541 52 18050819377930621407 613672 6 18192967418580410030 7097593 13 18342469165781225705 7970288 3 18409165485051056234 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 487.81 9 5.54 1.38 0.48 4.13 0.4 -12.32 0.42 3.06 -0.68 -0.71 -0.41 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1073.492 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 13 4 26 21 3 32 29 11 27 16 7 24 2 14 20 17 6 22 8 28 15 5 30 25 23 18 9 31 19 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 11 0.57 12 0.12 13 0.09 14 -0.15 15 0.36 16 -0.15 17 -0.15 18 0.63 19 -0.15 2 -0.57 20 0.18 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.55 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 5 6 7 8 9 10 rings 6 12 13 14 16 17 19 rings 6 20 21 22 23 24 25 rings 6 4 5 15 18 20 21 rings 25 0 0 0 0 0 0 0 1 18