72676214 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 57 58 59 60 61 62 9 8 8 8 8 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 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 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 25 25 26 26 26 28 28 29 29 30 30 31 32 32 33 33 33 34 31 20 55 21 23 27 33 10 15 21 16 17 23 14 19 46 10 11 12 13 35 36 14 18 16 37 38 17 39 40 15 20 41 42 43 44 45 19 22 24 47 48 26 25 49 28 27 50 27 51 52 53 54 29 30 31 56 32 57 34 34 58 59 60 61 62 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 15 6 14 20 41 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -5.4401 5.2002 1.3525 -3.8745 3.0843 2.2077 -2.38 3.789 0.4412 0.889 1.6405 -0.0384 -0.7296 2.9265 3.3629 -1.3673 -2.0219 1.7489 3.1006 3.8736 2.3064 0.8427 -3.5742 3.5793 1.307 3.675 2.6557 -4.5644 -4.5313 -5.5391 -5.4727 -6.4806 4.4783 -6.4472 0.1399 0.9869 -0.1686 0.7251 -0.4488 -0.9497 4.1696 -1.6917 -1.2666 -1.9124 -2.8123 4.7903 3.258 3.8953 -0.2133 4.6423 0.5994 3.999 4.3957 3.6316 5.5083 -3.7753 -5.5737 -7.2394 4.6409 4.8016 5.0774 -7.1798 -3.0742 1.6831 4.7687 0.8597 -5.3205 2.7874 1.2745 -0.5662 0.9616 2.3438 0.0228 1.1354 0.4232 0.4924 1.9091 1.8822 1.2184 -1.3901 -1.7262 2.1667 4.0138 -2.4235 0.8126 -3.0341 -3.7359 4.4058 -4.0355 0.2001 -1.1735 0.9915 -1.7556 0.4094 -5.5629 -0.9642 3.1187 2.2712 0.1449 1.6466 0.4184 -0.6175 2.1006 1.8723 2.9327 2.2484 0.7613 -0.5044 1.6735 3.2401 -2.2198 -3.2001 -4.5232 3.7166 4.4173 5.4133 1.8609 -1.7991 2.0627 1.0255 -6.6354 -5.3309 -5.0423 -1.4176 1.0043 2.0105 -0.689 -2.4044 -0.5807 0.182 -0.6544 0.2853 0.0817 0.6784 0.1133 -1.388 0.9528 0.3148 0.5003 -1.5138 0.767 -0.115 0.0196 1.9178 -0.4825 -0.4414 -1.2125 -0.1252 -0.5905 -0.9814 -0.4296 -0.3183 -0.0772 0.2896 0.7716 1.1383 -0.4029 1.3796 0.4956 1.7699 -1.845 -1.9876 2.0136 0.6966 -0.2148 -2.5596 -1.222 1.1231 1.366 0.409 2.6782 2.1346 -0.5905 -0.0009 -0.8387 -1.7656 -0.16 -1.4067 2.9154 -0.5446 0.1089 1.6118 -0.5521 0.6176 -1.1578 2.0408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454F37600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.3463 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11070050 100 17702363217390081570 11135926 11 18341601629716093430 11136131 41 18263916816851578586 11445158 3 17896864638411472220 11488393 25 18409162195210628346 12107183 9 17983028752196449273 12422481 6 18188762985031145057 12788726 201 16896790269111974012 13757389 114 16967474049077724084 14659021 117 17616528455025712210 14790565 3 17906459083721820637 14863182 85 18410291441440488716 16126227 98 17616538796854040308 17349148 13 14779539085346443889 17492 89 18340207384774417265 17913733 40 18200584908045766777 19315958 150 18336836377309191059 19319366 153 18129656546936143573 19611394 137 18193265296712769994 1979834 28 18336547213249627321 20775438 99 17472090083287492980 20775530 9 18120089485984027655 21033650 10 16372988586311805565 21049683 271 18268156371027462870 21133410 38 18127980909224431423 21197605 99 17974013044195055619 21365058 27 17976555118909080949 21716022 299 18120120315611940700 21781051 124 18334295392904792962 23559900 14 18336824191595714237 2747138 104 17981314596521531802 3178227 256 18411703201453600024 32027 91 18265049142324511323 3421961 26 18340769234641373179 4144715 1 18261960644338084185 4340502 62 18201719616978343864 4461854 278 17398135106021617155 46194498 28 17749400243031977911 5047190 48 17975699707674027851 613672 6 18048575050347056726 6371380 46 17831856846890764869 6691757 9 17693905864592674872 6695519 79 17838072742314439473 6703917 75 17833852820544892253 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 654.01 12.98 6.82 1.43 21.78 4.59 -0.04 5.83 4.38 -13.23 -1.64 0.48 -0.84 2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1431.356 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 356.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 57 14 61 26 42 58 47 54 48 21 34 60 16 27 51 56 30 49 9 37 28 18 39 59 13 52 19 55 44 46 29 32 43 15 36 31 24 17 45 5 50 41 23 7 2 10 6 38 33 53 4 11 40 22 20 25 12 3 35 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.57 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.06 27 0.08 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 -0.15 33 0.28 34 -0.15 4 -0.57 46 0.27 49 0.15 5 -0.36 50 0.15 51 0.15 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.66 62 0.15 7 -0.66 8 0.03 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 28 29 30 31 32 34 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 34 1 0 1 0 0 0 0 1 1