11158623 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 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 17 19 20 20 21 21 22 22 24 24 24 25 26 26 27 27 28 29 30 30 30 31 31 31 23 23 23 18 9 18 36 8 10 28 29 11 12 10 15 16 18 32 33 19 21 14 15 23 16 24 34 35 19 20 22 37 26 27 25 38 25 39 40 41 42 43 28 44 29 45 30 31 46 47 48 49 50 51 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 51 6.8663 7.4732 7.3801 -0.0298 2.0093 1.3077 -6.9978 0.258 2.937 2.5996 0.3232 -1.0624 5.3056 4.9834 4.2891 3.6448 -3.4585 0.7288 -2.2208 -4.6659 -1.131 -3.5323 6.7271 6.0462 -2.3686 -5.7558 -4.7397 -6.8884 -5.9177 -8.0772 -6.0335 -0.6189 1.0542 4.5418 3.3945 2.3508 -2.1465 -0.2389 -4.4757 6.6194 6.7225 5.621 -2.4265 -5.7439 -3.9315 -8.8928 -7.817 -8.4449 -5.2709 -7.0148 -5.91 -1.9576 -0.4296 0.0331 -2.8414 -1.8298 1.1238 -1.242 0.5196 -0.7753 0.5681 -0.8341 1.1946 -0.1965 1.1201 -1.1349 1.497 1.0663 -1.9084 0.4327 0.2789 2.5847 2.4593 -0.6306 2.1525 3.2184 0.7807 -0.982 -0.0122 -1.696 0.4932 -3.0528 -1.1161 -0.7976 -2.1704 2.5409 -2.6624 -0.6478 3.1963 2.9958 2.2869 1.8763 3.1287 4.3029 1.7452 -1.4114 -0.2373 0.6829 1.4201 -3.7218 -3.4938 -2.9935 0.6082 -0.8063 1.3165 0.116 0.3468 -0.0149 0.2506 -0.4705 0.195 -0.0622 -1.1205 -0.3504 0.1776 -0.1186 0.3436 -0.224 -0.1182 -0.1514 -0.2288 0.008 -0.3621 -0.1293 0.3193 -0.3017 -0.2513 0.71 -0.5729 0.8014 -0.424 1.5486 -1.0345 -1.5985 -1.9385 0.5655 -0.4107 0.8209 -0.1535 -0.4657 -0.0766 0.621 -1.1167 -0.5608 -0.2689 1.2074 -1.1564 1.5308 2.5948 1.0972 -0.6233 -0.8299 -2.1205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AA445F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.6989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335414699995060424 10050765 1 18121500154964396397 10299344 5 18412266146779673001 11135926 11 18409724042022261831 11524674 6 16702302373507478591 11646440 116 17704068482884674552 11963148 33 18410003342986631671 12166972 35 17821449075358338124 128238 76 18412822516727282407 13383668 254 16988260024575772673 13631057 29 18341607118969237965 13782708 43 18273493481360708228 14394314 77 18409733942159171305 1454969 45 18410572903225887783 14849402 71 18270399520150059232 14856354 85 18340486763813038351 15064981 113 12685081623463619227 15142383 8 13686299063167680376 15716309 27 18408887343432086489 16087824 20 18337669699876366349 16110190 28 18343024398353272719 17780758 139 18060421314270368017 18608769 82 18342735230188074258 19315958 150 17987810597206337899 19611394 137 17971764513210529731 20028762 73 18413669127754193822 21150785 3 13623534562624147201 21267235 1 18410015403987040932 21796203 349 18046943556287036425 23522609 53 18194714589960244709 23559900 14 18263638627772606377 25019877 29 18201720669540698806 3044373 193 14779841527841668085 3178227 256 18411142441369348136 350125 39 18411980273635463188 392239 28 18412269428240422689 4073 2 18114468958483164691 4093350 32 16773524260887565430 4197921 191 18260552230129863516 4258327 124 16951426471497763492 4325135 7 18410575076595351271 4461854 278 17772202049042004423 5028188 123 17917438665060868412 5104073 3 18268425733220654553 9953998 17 17989205941511916401 9996256 80 18412260627868081942 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.33 22.14 2.95 0.92 3.14 0.06 0.1 -5.52 5.51 -1.92 -0.53 -0.64 -0.11 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1317.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 9 7 2 5 11 3 6 10 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.34 10 0.18 11 0.12 12 0.09 13 -0.14 14 -0.14 15 -0.15 16 -0.15 18 0.57 19 -0.15 2 -0.34 21 -0.15 22 -0.15 23 1.16 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 0.17 29 0.17 3 -0.34 30 0.14 31 0.14 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.63 7 -0.62 8 0.3 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 12 17 19 21 22 25 rings 6 7 20 26 27 28 29 rings 6 9 10 13 14 15 16 rings 7 5 6 8 9 10 11 18 rings 31 0 0 0 0 0 0 0 1 5