1147225 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 8 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 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 7 8 9 9 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 25 26 26 26 27 27 27 28 28 28 10 6 7 10 11 31 5 8 10 7 13 8 9 16 29 18 19 15 17 14 15 26 21 30 20 27 32 22 33 20 34 24 35 25 36 37 22 38 39 24 25 28 40 41 42 43 44 45 46 47 48 49 50 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 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 46 47 48 49 50 -1.4447 2.7712 -1.9816 0.1896 0.4822 2.4475 1.8042 1.184 3.538 -1.1439 -3.3057 -5.3313 -0.5025 -5.9443 -4.0105 2.094 -3.9157 4.3439 3.7913 -5.2364 -0.1848 1.1152 5.6484 5.3978 4.8451 -6.0692 -7.3572 6.7753 0.9733 -1.5277 -1.5986 -3.5292 3.1049 -3.4487 4.1623 3.1747 -5.7002 -0.948 1.3719 6.0155 5.0292 -6.3792 -5.4472 -6.9505 -7.4648 -8.0351 -7.6848 7.1899 6.4285 7.5938 0.4205 1.445 -0.1095 0.7584 2.0781 0.1831 2.3816 -0.2088 -0.7612 0.3361 -0.541 -1.3879 3.0806 -1.4014 -0.9572 3.6927 -0.5536 -0.9596 -1.4796 -0.9843 4.3834 4.6896 -2.5885 -1.8721 -2.3922 -1.8301 -1.8581 -3.5639 -1.2358 2.8722 -0.1207 -0.9454 3.9581 -0.2499 -0.4092 -1.3385 -0.9889 5.1556 5.7036 -2.0175 -2.9455 -2.8759 -1.758 -1.2024 -2.8992 -1.2252 -1.8072 -3.6371 -4.5549 -3.2566 -2.0755 0.3192 0.1512 -0.4591 -0.0893 -0.0452 0.2986 -0.4386 0.0035 -0.8766 0.0256 1.0274 -0.0988 -0.2254 1.1531 0.6664 -1.227 -1.1196 1.1739 -1.3526 0.274 0.6569 0.0978 -1.0726 1.221 2.2482 -0.3848 0.1481 -0.7226 -0.3942 1.0941 2.1284 0.9705 -2.1514 -2.04 2.0587 -2.3356 0.2652 0.9492 -1.9548 2.1381 2.1539 3.1474 2.4148 -0.0635 0.1971 -1.4291 1.1593 -0.1613 -0.5118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0011815900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18412260602066642596 10673678 19 17462295938813550620 117089 54 18050572837912817078 11763715 3 18192735383589201764 11991303 11 17755867411545239813 12107183 9 18271818878503428345 12293681 160 12396304737912884022 12342043 65 17823148976781098339 12422481 6 17417818283702401933 12516196 113 18411698785810741430 12553582 1 18342731906368976558 12760667 363 18334858268773430187 12788726 201 17976248041574159929 131258 43 18337406954934600492 13140716 1 18199179591106435688 13533116 47 18338516469087624825 13540713 4 18265873835700606220 13631057 29 18189334572807759946 13673619 4 18113617876406302391 13782708 43 18113613530369312575 13785724 45 18343308049907958501 13911852 28 18411418392986415319 13955234 65 18124596632895584832 14739800 52 16414064399152717617 14866123 147 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3627633 1 18266740177985928008 437815 12 18335699425512784395 4408954 87 16767910009300221809 4409770 3 17975412417475674669 465052 167 18412829083843541662 513202 73 18057328271427937222 5219985 13 10231745704466761042 5309563 4 18339638949662988246 6058803 2 17700412761535859413 6086070 43 18337659842429873917 621550 5 18113334210822522629 6371380 46 18260544490703966201 6679774 75 16319226663575347899 6697151 62 18267839784323855469 70251023 43 18409449163793252504 77188 2 18411698785900977380 7970288 3 18339920424909159686 86090 222 17603867870552290627 8863177 126 18115314504679699355 9658208 31 17243822759694715197 9841814 1 18342185508713059692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.4 16.37 5.1 1.4 11.39 7.04 -0.11 -24.73 -1.62 -5.97 -1.53 1.37 -0.66 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 6 12 8 3 10 5 7 4 1 11 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.57 10 0.54 11 0.12 12 -0.14 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.14 28 0.14 29 0.15 3 -0.55 30 0.15 31 0.37 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 0.09 40 0.15 41 0.15 6 0.31 7 0.31 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 donor 6 11 12 14 15 17 20 rings 6 2 4 5 6 7 8 rings 6 5 7 13 16 21 22 rings 6 9 18 19 23 24 25 rings 28 0 0 0 0 0 0 0 1 2