44565093 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 9 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 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 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 18 49 9 10 12 15 20 48 29 30 7 8 11 32 9 33 34 10 35 36 37 38 39 40 13 14 18 41 42 15 43 17 44 16 17 19 45 46 47 20 21 22 23 24 25 26 29 50 30 51 27 52 28 53 31 54 31 55 56 57 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 6.5378 -9.7397 -6.3693 0.7658 5.223 -3.7968 -4.3963 -4.3366 -5.9244 -5.8668 -2.2809 -7.8292 -1.5723 -1.6163 -0.1752 0.5175 -0.2182 -8.3216 1.9053 2.0262 3.0321 3.196 3.232 3.9263 4.1405 3.3804 5.2692 4.5092 4.3327 4.9961 5.4536 -4.1589 -4.0158 -4.0966 -3.9943 -3.9514 -6.278 -6.3243 -6.2698 -6.1902 -8.1763 -8.3103 -2.0712 -2.1736 0.2821 -8.0589 -7.9179 0.55 -10.0273 2.5609 3.804 4.0119 2.6574 6.0041 4.6538 4.534 5.7206 -3.8966 -1.7579 -0.4379 -1.1538 3.3587 0.9583 0.1964 0.3761 0.1542 0.3278 0.9842 -0.5224 -0.2188 2.2046 -0.1502 1.0581 2.2579 -1.7044 0.7441 -0.6232 1.6321 -1.473 2.6096 1.5168 -1.3216 -2.4433 -2.1403 -3.262 3.4404 2.3965 -3.1105 1.9946 -0.8323 0.6763 0.9834 -0.6379 -0.4336 1.17 1.3491 -0.1458 -0.6832 0.4095 -1.1788 3.1368 3.2186 -1.617 -2.6463 -2.1385 -2.5264 2.7301 0.7767 -0.5768 -2.5735 -2.0237 -4.0168 4.2181 2.3499 0.1749 -0.4525 0.2444 0.1223 -0.3139 0.0829 -1.1093 1.3985 -1.0247 1.3934 0.0452 0.2853 0.1133 -0.0578 0.074 -0.0289 -0.0961 -0.5344 -0.0408 0.0537 -0.1336 0.0858 0.8349 -1.1921 1.1012 -0.899 1.1316 -0.8689 0.7002 -1.2361 0.1464 0.0173 -1.1497 -2.0494 2.2459 1.5665 -1.8781 -1.1442 1.3888 2.3285 1.3153 -0.0401 0.1937 -0.1111 -0.1791 -1.592 -0.1474 0.1994 -0.9744 1.6793 -1.9764 1.8829 -1.7009 1.9226 -1.6362 1.4295 -2.0424 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8026500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337671914929620717 10165383 225 18265335183015501300 10411042 1 18266740174170313586 11408170 132 18040995112634572237 11475781 23 16733527370239529413 11621639 336 17552348195939054942 11963148 33 18191302878129559675 12107183 9 17911813370737728465 12166972 35 18201155439207315762 12236239 1 18131637799114164809 12616971 3 18201714033847581813 12730499 353 18339088189127290416 13383668 362 18269821147337940762 13533116 47 18410576184190817032 1361 4 18337952415571020087 13692114 37 18340199821448240154 13782708 43 18040718022312853379 13947934 56 18411415082780173905 13955234 65 18412261749139688488 14955137 171 18197778791959379608 15082195 135 17750248030732085772 15328684 2 17489041387728891859 15347591 1 18411699851422125365 1577012 14 18130516288621707393 15927050 60 18197219355558634854 16991971 28 18270412568946195166 19303781 99 18267848502691508270 19377110 9 17917711301121386841 19841028 212 18409166632756169299 20028762 73 18342458093509101999 20771845 171 17968382346364817500 21049683 271 18334867078795703764 21267235 1 18338517443787030415 21344244 78 18201710714149391240 21792934 111 18342447103067210345 22149856 69 18272938202767569249 22311459 1 18265334082628284004 23081809 10 18273220790177966337 23522609 53 18056509255735649673 23523787 8 15213883506211310402 23559900 14 18265886969678195328 249057 25 17917157104706700705 255183 451 18338524032519719822 34797466 226 17022906782902142405 350125 39 18336267830312483756 4073 2 18115875272873604267 44880568 143 17385998465346748637 45377200 153 16271087193713216959 5104073 3 18337400357280005409 513532 50 13912614866191976414 54039377 194 18340770342727715806 5718773 13 18410572865009564435 5912855 24 18199179783952741903 6004065 56 18336825287271843602 70251023 43 18336545997926304986 9831232 110 18199191694092031279 9962374 69 18411129238819578758 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.88 21.31 4.09 1.11 47.95 0.73 0.05 13.33 -0.96 -10.88 -0.19 0 -0.04 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1346.989 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.5 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 13 4 15 20 12 19 14 25 11 24 8 21 18 7 17 5 9 30 23 28 6 26 27 2 16 3 22 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.19 10 0.27 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 0.28 19 -0.05 2 -0.68 20 -0.2 21 0.05 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.81 30 0.16 31 0.19 4 0.03 43 0.15 44 0.15 45 0.15 48 0.27 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 5 4 15 16 19 20 rings 6 11 13 14 15 16 17 rings 6 22 25 26 27 28 31 rings 6 3 6 7 8 9 10 rings 6 5 21 23 24 29 30 rings 31 0 0 0 0 0 0 0 1 2