5353671 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 17 18 10 17 12 26 13 27 17 28 16 7 8 9 11 19 12 20 14 21 11 15 22 13 14 23 16 24 18 18 25 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 7 6 19 11 22 10 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 -2.3237 4.8621 5.8465 -3.9067 -5.2818 1.7728 0.32 2.6357 2.2483 -2.0284 -0.6209 4.0112 4.5053 3.6239 -2.9606 -4.3833 -3.6503 -4.6697 0.0446 2.2599 1.6022 -0.3562 3.9961 -2.7248 -5.7071 5.7734 6.0025 -4.8699 0.9161 1.8381 -0.7075 2.6645 -1.8006 -0.0106 0.2339 1.0391 -1.2852 -0.4245 -0.7124 0.8079 -0.4698 -1.5164 -1.3748 -0.978 1.3207 0.4596 1.2797 2.0382 -2.124 -1.7555 -2.5154 -2.4243 0.7727 1.499 -1.6461 2.8004 0.1311 -0.4649 0.0592 0.3264 -0.2999 0.0805 0.0891 -0.1905 0.3429 -0.0396 -0.045 -0.199 0.0633 0.3342 -0.1879 -0.1689 0.1536 0.0154 0.2083 -0.3978 0.5812 -0.1915 0.5454 -0.3217 0.0326 -0.4292 0.2609 0.3219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B0C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.5354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18187079525708531677 10595046 47 18409729586070335190 10616163 171 18412544340296706015 10912923 1 18261108560689115498 12107183 9 17760927342374953051 12236239 1 18409448098182355462 12670546 56 18335134297662589565 13073987 5 18410291415216569136 13167823 11 18410853252531205174 14341114 176 18334863843819925707 14528608 73 18335987553567728308 15196674 1 18410292510333229900 15239154 128 18409731750786872724 17834072 33 18410011056841833862 17844677 252 18411426119632535312 18186145 218 17676202464194837114 18681886 176 18343579660262603666 200 152 18343581858463004211 20300324 65 18412262861451425427 20645477 70 18411139121908403734 21065198 48 18408039593685499547 21267235 1 18410581694655060490 21709351 56 18408599249757584484 23402539 116 18412820292282259327 23402655 69 18411138030849014710 23557571 272 18201445774095039021 23559900 14 18267294503860712385 245318 6 16737783789804070148 29717793 49 18273495658919826550 300161 21 18333724711060737389 3004659 81 18408886222704033042 34797466 226 17560530619864778996 3545911 37 18411702058401448849 4073 2 17968103053247207026 4214541 1 18410855438938330825 42788 4 18410011052589103486 474 4 17604715606965373996 4990 188 18201727236661595086 5104073 3 18409166597472739144 542803 24 18342740719177403438 54446538 1 18410008845038996014 559249 180 18339638936862430458 573450 72 18337664235548350323 7495541 125 17775000240801595306 77779 3 18410293596812119826 90127 26 18336559256442939706 9709674 26 18411144623271185175 9971528 1 17748827427934387748 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.08 13.16 1.93 0.63 1.76 0.65 0 -0.01 -0.53 -1.15 0.04 0.04 0 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 737.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 3 5 9 4 6 8 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.15 10 0.08 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.14 16 0.54 17 0.15 18 -0.14 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 28 0.45 3 -0.53 4 -0.53 5 -0.57 6 0.03 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 6 1 10 15 16 17 18 rings 6 6 8 9 12 13 14 rings 18 0 0 0 1 1 0 0 1 54