14536546 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 58 59 60 61 62 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 26 26 26 27 27 27 28 28 28 29 29 29 13 14 25 6 8 9 7 11 12 25 26 55 7 10 30 31 32 13 15 14 16 33 34 35 19 36 37 20 38 39 18 21 17 40 23 41 22 25 22 42 43 44 45 46 47 48 24 49 50 24 51 52 27 53 54 28 56 57 29 58 59 60 61 62 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 7 10 30 3 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 58 59 60 61 62 -2.5732 4.0957 -1.356 -0.9746 3.7488 -0.8539 -1.0071 -0.4227 -2.721 -1.6111 -1.6547 0.4057 -0.8529 -3.379 0.9688 -3.4721 1.8882 0.0767 -0.9528 0.4531 -4.731 1.4419 -4.8142 -5.4453 3.3136 5.1339 5.5332 4.6914 5.0707 0.1863 -0.0849 -1.6902 -2.6531 -1.1195 -1.6076 -1.756 -2.6893 1.0422 0.8736 1.3479 -3.2027 -0.2544 -0.8271 0.0209 -1.5619 -0.2303 0.2238 1.4639 -5.2438 2.1359 -5.3762 -6.4912 5.2716 5.7688 3.0891 6.5929 5.4269 4.8282 3.6256 6.123 4.4613 4.9088 3.3134 2.7916 0.4647 -3.2336 0.8991 -0.8045 -1.8877 1.5196 0.5177 -1.1214 -4.1784 -3.6604 2.8526 1.7514 1.2853 -0.6506 2.3236 3.894 -4.2718 -5.0348 1.7982 3.6297 -0.5982 0.6274 2.0362 0.4941 -0.4397 -1.7173 -2.6001 -0.7653 -1.7609 -1.7536 -1.4206 -1.9339 -0.2521 -5.17 -3.8494 -3.6403 -2.9691 0.2691 -1.6609 4.9254 -3.3124 -4.7666 -4.8922 -5.1049 -5.8398 -5.2267 2.7505 4.4559 -1.5173 0.6734 -0.0024 1.3866 0.344 -0.7002 0.0885 -2.2771 -1.475 -2.8965 -3.5093 -2.079 0.1355 -0.6294 0.3976 0.4264 0.6648 0.9397 -0.1353 0.2343 0.0178 2.2273 -0.461 0.6609 0.0814 -0.1564 0.181 -0.2373 0.0081 -0.0875 -1.8052 1.3066 -0.5403 -0.123 -0.6235 -0.7719 -0.0257 0.7441 -0.3936 -0.4285 -1.6072 1.2713 -0.7329 -0.9735 2.0972 2.7754 2.8965 -0.0077 -0.62 -0.2312 1.373 0.1667 0.0229 -0.1922 -2.3141 -1.7439 -2.4738 2.16 0.602 1.684 -0.6612 -0.2504 -0.7652 -1.0594 1.7106 0.7307 1.1993 -0.2869 -1.3494 0.504 -0.5077 -1.5524 -1.6108 -2.5561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DDCF6200000026 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 106.4454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18191005847736020562 10693767 8 18129923681576216375 10764073 3 17825704207449313985 1100329 8 18337382863350109306 11297010 23 18194099856345447661 12553582 1 17542793461340844480 12788726 201 17760069010604876203 13402501 40 18341614755500198830 1361 2 18411132498462002898 13642711 20 18193259802673170727 13690498 29 17615993417906232564 14725015 67 18195237829093491730 14790565 3 18409729552006749577 15320467 1 18338797802225484806 15420108 30 17049944598062436161 17627616 140 17829894235345574770 19319366 153 17385719163322718394 19591789 44 18410007706640930825 19930381 70 18193553359493273170 20028762 73 18343013420073933965 20775438 99 16903519826330961535 21133410 171 16684513581457735050 21781051 124 17969239961429080963 23559900 14 18268143331090826392 3004659 81 18187081759239640692 3027735 51 18196374714925381896 3298306 158 18261390005627688351 3383291 50 18408880771720868986 38695281 34 18410566272118122877 3882209 13 17404824505032329730 404807 14 17267240016034199470 463206 1 18340764952906995788 532947 4 18339361855542123167 59755656 215 18263638460073560317 6138700 20 18337669707278617360 9709674 26 18410296930181923992 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 579.84 10.21 6.81 1.22 7.33 5.58 -0.16 -1.76 3.3 1.17 0.25 0.17 1.28 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1197.919 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 334.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 38 13 60 74 46 30 67 75 8 32 51 39 62 37 33 7 42 36 77 11 71 81 82 65 52 69 40 83 68 72 58 55 70 25 76 41 66 26 64 63 53 47 12 78 43 48 91 15 6 86 21 31 59 57 14 23 44 27 5 87 73 54 22 9 24 19 29 28 49 35 84 34 50 89 4 18 61 80 56 90 10 17 2 88 16 3 79 45 85 1 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.2 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.09 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.57 4 -0.81 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 55 0.37 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 13 14 rings 6 8 13 15 17 18 22 rings 6 9 14 16 21 23 24 rings 29 1 0 1 0 0 0 0 1 2