1227498 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 17 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 9 9 9 10 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 26 26 27 28 28 30 24 27 14 15 11 29 44 29 8 11 12 10 10 11 13 17 16 18 14 31 19 20 21 22 32 33 34 35 23 36 21 37 25 26 38 24 29 24 39 27 40 28 41 30 30 42 43 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 9 10 11 13 14 31 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 7.9999 -6.0017 -3.208 1.6792 5.616 7.0398 2.1805 1.4733 0.0443 0.2277 1.3831 3.5443 -1.0769 -2.4169 -4.3357 4.1718 -0.8715 4.3074 -2.9341 -5.3699 -4.217 5.5447 5.6801 6.2989 -5.1815 -6.5738 -6.1869 -7.5791 6.1478 -7.3858 -1.0422 3.5898 -1.281 -1.6461 -0.4661 3.8799 -2.4865 -4.9521 6.2555 -4.2622 -6.7555 -8.5127 -8.1685 6.0267 -0.0634 -3.1068 0.6845 2.0142 -3.226 -2.2134 0.6269 0.0569 1.2644 0.4201 1.3925 0.455 1.8167 1.6897 0.871 -0.718 0.0246 1.4541 2.5249 -0.1041 1.9897 -0.8897 1.2826 0.1107 -1.1553 -0.0095 -2.1022 -0.9563 -2.1311 -2.0026 2.4232 -1.5039 0.8997 -0.5307 -0.6396 2.4008 3.4058 2.3835 2.0754 -1.2679 0.7936 -0.8792 -2.7399 -4.057 0.712 1.8257 0.3952 1.8039 -0.0091 -1.4629 -0.0669 -1.1232 0.1937 -0.9867 0.8018 0.1113 0.6512 0.044 -0.3398 -0.323 -1.9118 0.7257 -0.8652 -0.1391 -1.1312 -0.1452 0.9035 0.4682 0.7638 -0.8444 0.9594 -0.6488 -0.6154 0.2533 1.5531 -0.8005 -2.419 -1.38 -2.6826 1.0406 -1.3029 -1.8188 1.375 1.3331 -1.554 -1.1984 0.4059 -0.3302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012BAEA00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.2877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.807 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342165722389804656 10369192 42 8718835289076466865 10391435 84 18261947548486218643 11761917 87 17059510513150068222 13073987 5 17989203720724336848 1361 4 18335137536538020514 13782708 43 18410854347736906895 14028597 1 15698008400735882558 14068700 675 17530962510326650781 14211702 104 18411144601774944462 14461889 52 18337101354862999896 14556957 393 14490471937516507983 14598715 104 8502365590466044990 14767858 380 14201112409972030711 14849402 71 15338261501940995224 15183329 4 15357693102514426299 15352257 5 18410012126257262923 15419008 91 18115847720384925437 15510794 2 18412539882415246404 15510800 12 18261960764781577187 18335252 98 18413670227903449032 18643901 69 18187366520039789205 19841028 212 18265894654071572554 20105231 36 17703798012067603734 2026 5 18339077090542031070 20721686 56 18410573994538834791 21130935 74 18273215274585214546 21150785 3 17240202144765121844 21267235 1 17846781781045489276 21307412 95 18188202213681658311 21623969 137 17989490718564129783 21756936 100 12031789172044215901 21781051 124 18130519573923614254 21781055 127 13830142702637762660 22149856 69 17988934340195748568 2303208 19 18412827967104207780 23522609 53 17915487027875233225 23559900 14 18187361095301460981 23569943 247 17830172403704188730 23576562 1 12830073130353524915 3004659 81 17313659460603494585 3178227 256 17704354393892428457 3383291 50 18343016692323016498 392239 28 17203330052814223069 4073 2 18338801104633114961 439807 62 18410293592754503435 44880568 143 17967812713268619868 465052 167 18131633378954591716 49967989 163 17168434856489150611 50009960 94 18048305644883407158 504579 68 16153426138392723213 5104073 3 17775003445116600640 5385378 56 14692582004650014916 5718773 13 18411418393060339819 58083652 198 16200135608934618145 59755656 215 18186234039789784387 6328613 192 10737286835802821871 636775 8 18200042746668228566 6376802 90 18049442539673867357 999808 66 18342459240301396943 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.54 24.03 2.8 1.32 1.75 1.4 0.06 17.32 -1.65 -0.86 -0.41 -0.34 0.13 3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1280.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 4 34 24 8 14 17 33 35 31 6 12 22 23 7 26 18 32 1 20 37 36 10 11 28 25 21 5 30 13 15 2 27 3 29 16 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 0.37 11 0.62 12 0.12 13 -0.11 14 0.09 15 0.09 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.19 20 0.05 21 -0.15 22 0.09 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.63 3 -0.28 30 -0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.11 8 -0.51 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 5 6 29 anion 5 3 14 15 19 21 rings 5 7 8 9 10 11 rings 6 12 16 18 22 23 24 rings 6 20 25 26 27 28 30 rings 30 0 0 0 1 0 1 0 1 1