56642936 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 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 28 28 28 23 28 16 8 10 29 12 16 6 13 37 26 27 9 11 12 13 14 15 16 27 30 31 18 32 19 33 21 22 26 20 34 20 35 36 24 38 25 39 24 25 40 41 42 43 44 45 1 1 2 1 1 1 2 1 1 1 1 2 3 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 6 -1 5 26 17 42 1 1 9 8 12 13 31 5 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 8.4035 -4.7439 -2.7315 -2.469 1.0128 2.1746 -6.1555 -2.6908 -1.3976 -3.377 -3.7941 -1.4087 -0.1866 -3.858 -3.5424 -3.7115 4.5819 -4.5047 -4.1888 -4.67 5.6862 4.7618 7.1502 6.9703 6.046 3.2255 -5.0978 8.515 -2.0982 -0.4661 -0.0885 -3.7359 -3.1683 -4.8795 -4.3156 -5.173 1.0616 5.5614 3.9194 7.8268 6.1141 3.1555 9.5801 8.1611 8.0199 0.9643 -3.4752 0.689 -3.3472 -1.2124 -0.5252 -0.444 -0.6196 -1.2199 1.7652 -1.3868 -2.6269 -0.6505 2.8182 1.7892 -2.8195 -0.6436 3.8951 2.8662 3.919 -1.4251 0.6783 0.4371 -0.8849 1.2187 -1.215 -0.8663 2.3219 0.9307 -3.1318 0.3834 2.81 0.9879 4.7149 2.8862 4.7577 -2.1735 -2.4567 1.3094 -1.4984 2.2515 -2.2687 2.5759 2.4524 3.0041 0.0503 -0.289 0.8709 -0.4337 -0.0383 0.0852 0.7899 0.4518 0.1558 0.2652 0.2973 -0.291 0.2382 1.0434 -1.1195 -0.1647 -0.1504 0.4368 -1.7263 -0.948 -0.4903 0.2567 -0.0154 -0.4228 0.3244 -0.2204 0.5691 0.4747 1.6263 -0.5286 0.5565 2.1235 -1.7515 1.0426 -2.8048 -1.4204 -0.3467 -0.8092 0.5272 -0.6887 0.6485 -0.5497 0.4688 1.503 -0.2246 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D7800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.9994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.953 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339080372097537790 100830 39 18410856542966686368 10290309 65 18201442441375231286 10369192 42 17917720071987573133 10411042 1 18051131686520156091 105312 117 18339364037664863991 10595046 47 18410292545305287914 10835480 77 18342172238160868076 11101153 10 18190746529598530916 11135609 187 18119803609483743709 11211813 15 18042670742633004421 12107183 9 17975406924365263410 12664476 115 18202280333960228088 13073987 5 18260548905435059290 13690498 29 18130217284934389527 14118638 360 18187080637662157610 14598715 104 18129648795406658104 14933364 13 18271812350153033962 15021287 119 16950570982252062996 15400415 2 18341897377376225670 15419008 42 17987239920211418390 15513586 35 17388570303662558093 16126227 98 18341337674217620481 17844677 252 18411989095967586162 20281389 69 18409451380317961554 20691028 202 18269557130670493704 21236236 1 18409449159339880021 23081809 10 17676490541159001230 23559900 14 18130502049787191634 23569914 2 17553713579296496968 249057 25 17749113339759949926 283562 15 18335416885885948651 32027 91 17769953285564150766 3418910 222 17825120456674242180 4073 2 18262524814262600050 4144715 1 18409460180606412650 5104073 3 17968374546751557410 5283173 99 18413108359986419970 5969126 39 18271236235898302903 6327066 14 18190457148104064509 636775 72 18337389465828550064 6698420 124 17985562047970986705 9831232 110 18199759055905624878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.58 22.3 4.58 0.95 52.29 1.75 -0.18 11.54 0.71 -9.46 -0.75 -1.08 0.61 1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1166.515 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.4 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 40 55 42 60 27 23 64 45 71 39 5 30 79 37 34 13 52 73 16 49 77 36 4 35 56 2 15 67 47 62 29 72 50 48 7 33 57 14 69 41 19 28 51 80 10 17 63 31 54 38 44 12 8 32 9 78 6 22 11 61 68 59 24 53 25 20 66 75 46 18 3 43 21 26 76 70 65 58 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.1 11 0.08 12 0.38 13 -0.05 14 -0.15 15 -0.15 16 0.77 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.3 27 0.49 28 0.28 29 0.4 3 -0.6 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.06 5 -0.46 6 -0.49 7 -0.56 8 0.1 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 6 10 14 15 18 19 20 rings 6 17 21 22 23 24 25 rings 6 4 8 9 11 12 16 rings 28 0 0 0 2 2 0 0 1 12