5952534 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 16 8 8 8 8 8 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 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 4 5 5 6 7 7 8 8 8 9 9 9 11 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 29 30 33 33 33 10 14 12 16 31 51 31 32 33 32 10 15 10 11 13 11 12 18 34 19 31 35 36 15 20 21 17 37 38 24 25 22 39 23 40 27 41 28 42 23 43 46 29 44 30 45 29 30 32 28 47 48 49 50 52 53 54 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 10 13 11 34 9 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -1.6908 2.6912 2.1295 1.7781 -3.7224 -3.2581 -1.0006 0.7767 3.1433 -0.5534 1.7297 3.5697 1.2472 -2.9124 -2.3524 2.5712 1.1462 4.0633 4.9164 -4.2688 -3.1814 5.4099 5.8365 0.8617 0.1063 -1.5027 -5.0671 -4.5325 -0.4626 -1.2181 1.7431 -2.8834 -5.1132 1.4718 2.0653 0.4571 3.2418 2.8475 3.7498 5.2652 -4.6931 -2.7742 6.1267 1.6614 0.3103 6.8854 -6.1197 -5.1688 -0.667 -2.0068 2.4448 -5.6455 -5.2608 -5.5054 1.2606 -1.1509 0.795 2.6527 -2.3261 -4.1028 2.2061 1.1386 0.9644 1.5741 1.3617 -0.271 0.4345 2.0326 2.4759 -2.4286 -2.6361 1.8456 -0.6255 2.2317 3.1417 1.491 0.2555 -3.1492 -2.3173 -3.0246 2.8934 3.3433 -3.3434 -2.5116 1.4384 -3.2269 -2.423 1.8658 -0.2656 -0.1742 -2.5333 -3.1954 2.8152 -1.5804 1.8824 3.4974 2.1776 -3.401 -1.9251 -0.0194 3.0575 3.8558 -3.7404 -2.2655 1.4211 -1.639 -2.2682 -3.3965 1.2519 -1.7185 3.6381 2.3738 -0.079 1.309 -1.0464 0.2095 -0.6715 0.0136 -0.7458 -1.1585 1.4894 0.3115 -0.8904 -1.0975 -0.6757 -0.1034 -1.0772 0.6156 -1.8192 -0.022 -0.5089 0.5899 -1.549 0.1088 -0.3208 -1.523 0.982 -1.1567 2.5055 0.5182 0.2467 -1.6754 1.2909 1.9389 -0.235 -1.83 0.2756 -1.4615 1.5519 -2.7614 0.4189 1.2812 -2.5418 -0.4479 -0.1053 -2.2393 1.973 -1.8629 4.3243 -0.2986 1.3195 -0.0615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005AD41600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.1906 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18119821462491245751 1100329 8 18048599218508177366 11370993 70 18337957775120032436 12156800 1 18268123462112608042 12160290 23 18121747729891087565 12293681 4 17827086404612643706 12422481 6 18053419661882871203 12522641 33 18262231098940345269 12788726 201 18117560858484642448 13402501 40 18271250533253509199 1361 2 18189898609124351861 14028597 1 17387955711506763386 14040221 97 17913208943589501480 144659 39 17968372334516137512 14725015 67 18266177425294898067 15276724 80 18121789584505837444 15406563 190 17896047551243831017 15775530 1 17842819291004307136 15968369 26 18052226554438211993 17093844 170 18196094571288098170 17138139 8 17914584277488668557 20764821 26 18191579753955210699 21285901 2 18127148565197845166 23419403 2 17560519633269565424 238 59 18050570638360663613 244849 19 17703496792350851136 25223398 141 18337672022435197956 27425 322 17023485078309449732 3052486 1 18333732437585830702 4340502 62 18341335470477105732 437795 51 17988645147511115577 508706 21 18410577301130292263 550186 83 17825657018337547067 653340 110 18409449219116182814 6669772 16 18264770957113323590 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 648.65 10.23 5.62 2.06 1.6 4.35 -1.53 -5.65 2.63 -6.84 0.04 0.87 -0.93 2.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1406.246 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 9 70 76 50 4 19 66 59 75 68 31 39 37 40 60 34 54 73 1 71 29 65 23 47 62 21 57 14 61 13 41 43 46 6 64 72 26 56 67 18 52 7 49 38 24 58 15 25 51 55 74 20 10 36 35 17 16 44 22 63 3 30 53 42 27 48 12 45 33 5 32 69 8 11 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.08 10 0.33 11 -0.18 12 0.08 13 0.2 14 0.04 15 0.23 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.66 32 0.63 33 0.28 34 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.5 6 -0.57 7 -0.57 8 -0.09 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 31 anion 5 1 7 10 14 15 rings 6 14 15 20 21 27 28 rings 6 17 24 25 26 29 30 rings 6 9 12 18 19 22 23 rings 33 0 0 0 1 1 0 0 1 1