68819165 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 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 14 7 10 28 12 14 30 11 23 35 25 27 7 8 14 13 12 15 10 11 16 17 13 18 29 19 31 20 32 21 33 22 34 22 36 21 37 38 39 24 25 26 40 41 27 42 43 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 6 8 14 7 2 13 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 2.1553 -0.3578 3.8805 -2.3518 -1.9891 1.7318 0.3892 2.633 -2.4733 -1.7629 -1.6915 3.9246 -0.3445 2.5626 2.4335 -3.876 -2.4552 5.0519 3.5619 -4.5542 -3.8462 4.8585 -1.9571 -1.1703 -2.3366 -0.7924 -1.224 0.1223 0.128 4.7065 1.5262 -4.4723 -1.9115 6.0496 -3.2147 3.4408 -5.6399 -4.3769 5.7179 -0.8602 -2.9498 -0.185 -0.9579 3.643 2.4369 2.0375 -1.21 -4.8758 1.2716 1.2868 0.1314 1.2382 2.4482 -0.0268 0.6523 0.0429 2.5054 -1.2216 1.2905 3.6594 -0.1424 -2.0451 2.504 3.6857 -1.5106 -2.4934 -2.691 -3.6089 -3.9797 -5.0286 3.3164 -0.8656 2.6135 -1.786 0.3929 4.589 0.2704 -1.1624 -3.1157 2.5228 4.6262 -2.1732 -1.869 -3.5193 -4.1582 -6.0529 0.3522 0.089 0.189 -0.4984 -0.5218 0.0017 -0.0455 -0.1259 -0.1557 0.0401 -0.3066 -0.0048 -0.2479 0.2065 -0.3246 -0.1979 0.1863 -0.0758 -0.3996 -0.0505 0.1411 -0.2763 -0.1116 1.0177 -0.8409 1.3781 0.5823 0.2302 -0.5072 0.3007 -0.3974 -0.3384 0.3367 0.0197 -1.0287 -0.5463 -0.0845 0.2554 -0.3362 1.6565 -1.7326 2.258 0.8213 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A18DD00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.2311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.01 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689998259811154662 10616163 171 18268148841353486156 10940486 97 18261402156718079380 1100329 8 18338230445477083026 11227688 84 17693655231401141870 11578080 2 16915921045453948368 12553582 1 17687198890168902355 12788726 201 18263634237899090899 13140716 1 18122058977607298688 13690498 29 18124619688907433342 138480 1 17041479415184882215 140371 6 17977377558423766333 14178342 30 18266443477455187160 14790565 3 18194407680086447620 14866123 147 18410572864403046019 15927050 60 18196371425339499679 16719943 64 18265615381858975498 16728300 4 16740566224416128114 17859628 97 18120937200568360266 19319366 153 17532380755809314490 19591789 44 18194120711745682469 19930381 70 17689717458890894023 20028762 73 18272083852141707231 20775438 99 17407916297374484421 21033648 29 18340758235204664225 21133410 171 17402834290091738898 21478907 32 18195244649290639135 21796203 349 16748482140830887824 22849339 104 18267609977555828766 23366157 5 17396715181274395813 23558518 356 18189334744083958928 23559900 14 18343013398726379896 3178227 256 18194133927888236145 3298306 158 17975416806788903909 335352 9 18268147557232579164 3380486 145 17903369435074048427 3383291 50 18411133602348050851 38695281 34 18194681454449936563 3882209 13 17764546140502100158 4616759 239 18131057235478576288 463206 1 17327456329524182598 5265222 85 18119548556570273236 5309563 4 17546447142543354574 532947 4 17908990902681885663 5385378 56 17763470517582671129 57091435 65 17471854701683115019 57307002 29 18191048741099100278 59025328 239 16981780817248516487 6138700 20 17763749793314222830 6443956 14 17472415929713236351 9709674 26 18341331192778940222 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.85 8.55 6.93 0.8 4.01 9.06 -0.1 -6.76 0.75 -3.93 -1.05 -0.08 0.61 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.626 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 15 14 6 5 16 2 8 1 12 7 13 4 11 9 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.57 10 0.1 11 0.07 12 0.12 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.6 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 0.16 26 -0.15 27 0.16 28 0.4 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.01 7 0.1 8 0.03 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 5 3 6 8 12 14 rings 6 2 7 9 10 11 13 rings 6 5 23 24 25 26 27 rings 6 8 12 15 18 19 22 rings 6 9 10 16 17 20 21 rings 27 0 0 0 1 0 1 0 1 29