35214229 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 16 8 8 8 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 29 30 31 31 31 11 12 10 23 31 32 52 32 8 10 11 11 21 9 33 34 14 15 12 13 16 35 17 36 18 37 19 20 22 38 22 39 24 40 25 41 26 27 42 24 25 43 44 28 45 29 46 30 47 30 48 49 32 50 51 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 12 1 10 13 16 35 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 52 0.3646 2.3506 -5.8934 -7.8248 -8.0791 2.7396 2.5988 4.1802 4.9151 1.9641 2.0744 0.5422 -0.448 5.3146 5.1986 -1.8754 5.9974 5.8813 -2.3887 -2.7122 1.7042 6.2807 -4.5757 -3.7388 -4.0624 1.4185 1.1034 0.532 0.2171 -0.0688 -6.2396 -7.4706 4.5176 4.4194 -0.2371 5.1065 4.898 6.3094 6.1029 -1.7497 -2.3266 6.8127 -4.1042 -4.7097 1.8834 1.3211 0.3098 -0.2504 -0.7589 -6.4533 -5.4491 -8.6271 0.3214 -2.8787 -1.1458 0.9087 0.481 -0.579 1.7756 -0.6186 -0.853 -1.734 0.6021 -1.3731 -2.2664 0.2304 -2.1543 -1.9711 0.0123 -2.3726 -1.9596 -1.7048 2.8319 -1.2892 -1.4158 -1.6819 -1.4271 3.208 3.5038 4.2561 4.552 4.9279 -0.5144 0.3281 0.3186 -1.4182 -3.3213 1.2502 -3.0083 0.8559 -3.3859 -2.1717 -1.7107 -1.459 -1.7095 -1.2205 2.6924 3.2201 4.5491 5.0754 5.7439 -1.2851 0.1659 1.4652 -0.612 -1.2742 0.0323 2.2502 0.0275 -1.0384 -0.7277 -1.2332 0.0549 -1.0801 -0.8037 -0.8471 -0.8281 0.8376 0.4689 -0.6025 2.0343 1.6656 0.6944 -1.6863 -0.4779 2.4482 -0.1761 0.9077 -1.473 0.8346 -1.5424 1.0826 -1.2944 0.0181 1.2642 1.0761 -1.6921 -1.9453 -0.9891 0.5267 -0.1316 2.6432 1.9876 1.5482 -2.7029 3.3796 1.93 -2.3209 1.671 -2.5688 2.1045 -2.1232 0.2111 2.012 1.6048 2.1559 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0219539500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.4033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.736 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17830703519338308576 10162869 55 18201151140510048495 10439779 11 17985544687507674825 11399510 152 17682977839887620347 11456790 92 18187370913632941363 12107183 9 18411419553112836391 12422481 6 18201998794511307278 12788726 201 18334573530602548542 13008946 113 18116713117862052660 13150687 139 10447649149904073344 13165053 182 11453020548390775378 13692114 37 17692525616078828324 13782708 43 17313384577948617723 14028597 1 17822851961884671786 14400156 260 18338814380746577884 14466204 15 18409726240327923423 15131766 46 15624503957756110090 15840311 113 17418379069103491215 17868525 174 18336546143618030772 17980427 23 17774712173124165886 19301679 30 18191303776331794370 20511986 3 17203604883086883935 21033648 29 17561070428439717298 21814621 53 16226312768740803924 22122407 14 18198364969270089563 24771293 8 18059282279862995054 249057 25 18129377271721388191 345986 75 17896576442000736722 3552219 110 17967533459596219412 5104073 3 18190465046427693323 54728670 133 18195507222148097700 57359948 33 12103028690591705195 58260988 647 15430310275283717122 6086070 43 18117812543858819703 6371009 1 18272939319501426377 79837 15 17834663904297525956 9777508 108 17909264681572846476 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 628.96 17.44 5.36 1.93 25.15 9.59 -0.63 -9.56 -13.36 -2.45 0.79 -0.6 -0.23 -1.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1359.143 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 13 15 5 17 22 19 7 12 4 20 21 11 9 6 2 16 8 10 14 3 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.24 10 0.62 11 0.65 12 0.12 13 -0.18 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.34 32 0.66 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 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 -0.57 52 0.5 6 -0.42 7 -0.63 8 0.44 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 32 anion 5 1 6 10 11 12 rings 6 16 19 20 23 24 25 rings 6 21 26 27 28 29 30 rings 6 9 14 15 17 18 22 rings 32 0 0 0 1 1 0 0 1 1