5758422 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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 5 -1 9 1 10 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 15 18 18 19 19 20 21 21 22 16 17 9 9 10 10 11 17 24 16 17 27 12 20 12 14 16 15 18 19 15 23 25 20 26 21 28 22 22 29 30 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 14 11 23 15 25 13 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 -4.971 -3.8748 -1.3217 -3.3017 6.3818 4.8575 -2.3289 -4.4415 -2.456 5.1823 -1.9456 -2.8192 1.836 -0.6061 0.4193 -4.1734 -3.5682 2.8203 2.1553 4.1609 3.496 4.4988 -0.486 -1.658 0.2211 2.5356 -5.3583 1.4058 3.7592 5.5323 0.8883 -3.247 2.2871 2.6366 -0.5116 -1.5425 -1.5462 -1.1888 1.926 -0.7656 -0.2423 0.5772 0.1827 0.091 -0.0979 0.1377 -2.0786 -0.4215 1.0461 -0.1551 1.3123 0.7119 0.4181 -2.1571 -0.481 -1.0954 -1.5457 1.5484 1.9908 0.9438 -1.091 0.638 -0.0704 -0.9693 -0.6545 -1.8514 0.7242 -0.2296 -0.4105 -0.9213 0.47 -0.1346 0.3409 0.9005 0.0477 -0.5378 0.396 -0.4242 1.3763 -0.1463 1.6542 0.893 1.9272 1.1829 -0.9525 -1.2289 -0.4838 1.9798 2.4605 1.1374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057DDD600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18260835899096020561 11089746 13 16660364805612350132 11370993 144 17846506941196931435 11796584 16 18264772061321053050 12236239 1 16660640743848708360 12390115 104 18267302020365288233 12403259 415 18272086106524933192 12616971 3 15864058867460510368 12916754 54 18341900743749156881 13583140 156 18202280299431625998 14573314 32 18410292489185220406 14910302 57 18261386681686953046 15880784 105 17131542946867992567 15961568 22 18042400421375715724 17844677 252 18334579070387725968 17870717 6 18410299094613040407 19489759 90 18333448729447425130 200 152 16773793684175123209 20645477 56 18335138640455027865 20645477 70 17561362864446585294 21033648 29 17988627606495439960 21033650 10 17968669203067366416 21065201 7 18335976523843760026 21267235 1 18261115227259340371 21682296 61 17203059461190059318 221357 26 18059850632437317144 221490 88 18201440302892240472 22393880 68 18410853244305371482 22943178 12 18272364291551277520 2297311 6 18334862740213836235 23402539 116 18114732823967042427 23557571 272 18413110541455506701 23559900 14 18411132550170331080 314194 84 16988847151374187286 3268164 11 18114731694622823877 5104073 3 17989208136024109490 5281201 14 18343584053639919144 542803 24 16587739832771071176 543368 44 16370735871575114790 59755656 215 18410291380820388071 59755656 520 18198070170867587401 7495541 125 18131355241446771928 9709674 26 18341606044721011873 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.61 12.76 2.29 1.24 8.37 0.33 0.01 3.57 3.51 -3 0.05 1.03 -0.03 2.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 864.953 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 6 4 1 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.91 11 0.11 12 0.22 13 0.03 14 -0.15 15 -0.18 16 0.62 17 0.69 18 -0.15 19 -0.15 2 -0.57 20 0.13 21 -0.15 22 -0.15 23 0.15 24 0.37 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.52 30 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.54 8 -0.49 9 0.84 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 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 donor 6 13 18 19 20 21 22 rings 6 7 8 11 12 16 17 rings 22 0 0 0 1 1 0 0 1 6