56689955 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 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 9 11 12 6 9 11 7 9 12 8 31 32 10 33 34 13 35 36 15 37 38 14 14 16 39 40 17 18 19 41 42 43 20 44 21 45 22 46 24 47 23 48 23 49 50 25 51 26 27 28 52 29 53 30 54 30 55 56 2 2 2 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 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 11 12 17 44 20 2 1 20 17 47 24 51 25 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 55 56 3.6076 0.3283 -0.8695 1.9837 1.3793 3.0275 1.8161 3.3933 2.414 2.0274 0.6567 -0.0002 4.4668 -0.3519 2.4526 4.7674 -1.6501 3.8075 1.4906 -2.7207 4.2004 1.8833 3.2383 -4.0155 -5.149 -4.9562 -6.4149 -6.0293 -7.4881 -7.2953 3.9208 2.682 1.0648 2.7395 3.7436 2.4953 1.1066 2.777 4.133 5.3862 3.8731 5.5382 5.13 -1.9502 4.566 0.4319 -2.6179 5.2554 1.1343 3.544 -4.2865 -4 -6.5833 -5.8815 -8.4739 -8.1313 0.6969 3.8772 -0.5573 2.2912 0.0531 3.2741 -1.292 4.1026 0.995 -2.1912 2.7288 0.2864 5.1519 1.6772 -3.5909 6.0014 2.0013 -3.8993 -4.5765 1.0617 -5.1933 -5.8703 -6.1788 1.3998 0.4883 -0.8922 1.0056 -1.7554 0.1427 -1.238 2.766 3.9397 -1.7409 -1.234 3.4382 4.6015 -2.2387 -1.7494 5.8039 4.6574 6.5356 6.7428 5.3826 3.0091 -3.1392 -4.3476 0.0786 -5.4333 -6.6377 -7.1863 2.4079 -1.3472 2.0788 -2.8304 0.5453 -1.9099 0.0495 -0.8549 0.2859 -0.4394 0.1567 -0.7213 0.5235 0.5057 -0.0717 -0.6921 -0.561 0.0744 0.2081 -0.2965 -0.3219 1.433 -0.3985 -0.2002 -0.1014 -0.1647 0.142 0.2407 0.3624 -0.2703 -0.0362 -0.0889 0.2379 0.1327 0.4595 0.4068 -1.103 -1.5217 1.1854 1.1128 1.3056 0.8914 -1.2885 -1.3616 -0.6074 -0.126 1.7694 1.2 2.26 -0.6758 -0.3676 -0.1912 0.2332 0.2373 0.4129 0.629 -0.5782 -0.3296 0.284 0.0846 0.673 0.5777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0361052300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.0842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17478025612389724008 10319688 140 18409451379933157887 10319688 45 17617941327086965946 10411042 1 18121501241422758983 10622 236 18058424626993599631 11136131 41 18263072387167510819 11719270 70 18337668740805954969 11963148 33 18335978688249918214 12107183 9 17981618066009291529 12293681 25 17896624858787230579 13248334 5 18411138026448929096 13692114 37 18193553595806074042 13955234 65 18411984658617646593 14790565 3 18050288373136480885 15320467 1 18193277391314404843 15400415 2 18122064471208872813 15803439 3 17102047503559695374 15927050 60 18197219354694004535 16992752 21 17978803303067743422 16993438 75 17613440364855027923 17492 89 18338235960631491031 17859628 70 18410293592717651637 19319366 153 18271522125705605189 20505436 4 17845375625568820773 21049683 271 18336555898226991862 21130935 74 18410020940822371659 22311459 1 18410856547366979844 23559900 14 18265325115405631937 24180151 214 17843419606893480073 249999 5 18412544335827152129 32027 91 18264764356059351847 3421961 26 18339079277001546983 3627633 1 17618785756660387140 4403749 210 17760362588978969849 44280117 145 17402057691686085622 4461854 278 17688045514644913235 5309563 4 18122064208819982079 6058803 2 18202565056317433169 613672 6 17903608827639594967 6673363 416 18052829040769159598 6695519 79 17980505638781334673 6697151 62 17977638958770581229 6700243 42 17123412887557815182 70251023 43 18263369083845227041 77188 2 18122906426273632148 7970288 3 18048598119165464899 9658208 31 17908993445667093268 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 589.82 14.91 10.56 0.81 36.5 5.46 0.06 0.79 2.93 -27.73 1.93 -0.37 -0.53 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1249.592 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 326.2 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 9 16 13 6 10 5 11 2 7 14 17 12 3 4 8 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.14 11 0.62 12 0.62 14 0.03 15 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.3 7 0.3 9 0.69 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 6 15 18 19 21 22 23 rings 6 25 26 27 28 29 30 rings 6 4 5 9 11 12 14 rings 30 0 0 0 2 2 0 0 1 1