57938808 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 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 2 2 3 3 4 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 26 26 20 26 5 8 11 5 9 7 9 6 7 10 12 14 15 13 16 27 28 29 30 17 31 21 22 18 32 19 33 17 34 35 20 36 20 37 23 38 24 39 25 40 25 41 42 43 44 45 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 5.6394 1.1168 -0.7637 -2.6894 -0.1859 -0.7923 -2.0832 2.2692 -1.9968 -0.1682 1.1991 -2.7223 -2.6523 2.3934 3.2771 -0.8301 -2.1085 3.5257 4.4094 4.5338 -4.043 -1.8971 -4.6785 -2.5324 -3.9231 5.703 0.8379 1.2043 2.0955 0.3426 -3.7233 1.6259 3.2229 -0.3496 -2.6316 3.5592 5.1904 -4.6595 -0.8124 -5.7612 -1.9447 -4.4177 6.6476 4.8986 5.7269 1.7123 -1.0355 0.2751 -0.7112 -0.9408 -2.0814 -1.9114 -0.3351 0.3166 -3.341 -1.7313 -3.0304 1.5984 0.024 -0.006 -4.4421 -4.2863 0.7121 0.6822 1.0411 1.6704 2.7681 2.9121 4.0098 4.0819 2.0485 -3.4968 -1.0107 -2.3599 -2.391 -2.935 -0.2282 -0.2504 -5.4157 -5.1405 0.9588 0.9386 0.7779 2.7455 2.9687 4.9208 5.0488 2.5783 2.7353 1.1533 -0.6402 1.0989 0.5677 -0.4934 0.5496 0.0309 -0.4955 0.6554 0.0379 0.0233 2.3897 -1.0238 0.0363 -0.6867 1.5617 -0.5109 -1.035 -1.1226 1.1259 -0.2162 0.117 -0.0459 0.1154 -0.0475 0.0332 -2.0255 0.4011 3.2161 2.4471 2.5733 -1.4403 -1.4138 2.6177 -0.5237 -1.4551 -2.1783 1.8366 0.1924 -0.12 0.1806 -0.1138 0.032 -2.1865 -2.3101 -2.656 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0374137800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.5407 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17835232724933567031 10871710 139 18409167748930123085 10937287 8 18339642213890640517 1100329 8 18122338241166494671 11049842 53 18269542850531696146 11477941 20 17766568219953312428 11640471 11 18114175315963941152 11833330 49 18051682536637484003 12107183 9 18191574269435150042 12173636 292 18340756062240245151 12293681 160 17754719843264397451 12390115 104 18201729422868670097 12553582 1 18050839219846324835 12788726 201 18263641942775027019 13757389 114 18199196251310574007 138480 1 17044010495383828105 13911987 19 18337091433652031143 13965767 371 17972587793272117104 14114211 68 18127142874572113841 14114211 80 18199200502859257265 14187579 7 17976272545085815932 14251764 75 18267316334557830352 14508225 48 17838609308157361471 1454969 45 18411699877613428681 14739800 52 18120920953741821568 14790565 3 18341328895209476281 14955137 171 17903929095157068883 15163728 17 18339933601488203780 151778 21 18052255094548739129 15198563 99 18197217160350169439 15463212 79 18408599271037332890 15475509 8 17985269814381430223 15842332 3 18042384937896495450 16087824 20 18339642348258752463 16988056 13 16752115416590897149 16992828 155 17822005406862498828 17134986 127 18123753058447767079 17818456 19 18266158579610880194 18785283 64 17762338016257690731 20101258 96 17977395154551174899 20642791 35 18194672898954210857 20739085 24 17259047507529726443 21033650 10 18190760785412150484 21133410 127 17610351441677680804 22620623 9 17917144025993389015 22907989 373 18265874999630916919 23366157 5 17688305695247129035 23557571 272 18059018413988285036 23559900 14 17403731148108032337 24893989 43 15686097507980083205 312425 83 18267607826315127692 3610482 184 17897188977493846532 38570 142 17749974175897457988 394222 165 18044091254797681545 531348 171 18339093661522125054 6034566 193 18260544494445611501 6287921 2 17834393419878291053 633830 44 17822013103838745002 6700243 42 17624451896718677350 7808743 9 18410575089343713856 9981440 41 18266455417469265873 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.26 9.8 5.98 1.42 10.67 2.84 -0.3 -12.38 2.63 -7.96 1.73 1.93 0.31 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1142.491 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 9 4 10 5 7 1 6 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 -0.15 11 0.37 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 0.41 7 0.31 8 0.1 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 3 2 3 5 cation 3 3 4 9 cation 6 13 21 22 23 24 25 rings 6 3 4 5 6 7 9 rings 6 6 7 10 12 16 17 rings 6 8 14 15 18 19 20 rings 26 0 0 0 0 0 0 0 1 1