5417607 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 8 8 8 8 7 7 7 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 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 14 14 15 15 16 16 16 17 17 19 20 20 21 21 22 22 23 24 11 13 13 18 19 6 12 28 19 33 23 24 10 12 13 10 11 14 25 15 16 17 26 18 27 29 30 31 18 32 20 21 22 23 34 24 35 36 37 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 8 10 13 12 5 16 1 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 3.3944 1.5408 7.2767 -2.6619 -0.9285 -2.2805 -7.2735 1.2457 3.2364 1.9045 4.0414 -0.0864 2.0419 3.8823 5.3747 -0.7417 5.2127 6.0574 -3.106 -4.5485 -5.4423 -4.9907 -6.7902 -6.3587 1.3225 3.275 5.99 -0.59 -0.4369 -0.5682 -1.8329 5.7063 -2.5868 -5.1227 -4.3338 -7.5408 -6.7684 1.7383 3.0309 -0.9976 -1.5147 -0.2004 -0.0086 -0.0656 0.7117 -0.6756 -0.5562 0.4924 0.8402 1.9257 -1.963 0.4074 2.1775 -2.0861 -0.9003 -0.7246 -0.4969 -1.4907 0.7085 -1.2266 0.8742 -1.4434 -2.8341 1.2711 -1.1347 2.8981 2.558 2.1691 -3.0399 0.5587 -2.4464 1.5282 -1.9672 1.8003 0.2982 0.3921 0.1018 1.1229 -0.4653 -0.5681 -0.2143 -0.0936 -0.1925 -0.2863 0.1092 -0.1851 0.2168 -0.3895 0.2103 0.0217 -0.296 0.0128 0.2875 0.1129 0.464 -0.3987 0.2817 -0.5424 -0.5115 -0.6152 0.4351 -0.6482 -0.7459 1.035 -0.0516 -0.4405 -1.3511 0.8644 -0.6641 0.5374 -0.9322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052AA8700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.8477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 17825123746888502372 11545043 162 17822018657226002267 11578080 2 13480571732028658430 11719270 70 18341892983334570630 11796584 16 17603589651076296402 12166972 35 17917710227632783617 12236239 1 17417809577840499047 12516196 113 18342175557421274306 12623949 98 17273710762860932654 12645989 146 18339640144523207503 13402501 40 18335139786789484623 13533116 47 18201439211411410681 13685833 64 18408888442796079699 14170010 4 18341891917934215720 14251764 18 18273500074341346241 14617045 38 17603866689156728203 15183329 4 18187361004863853443 15927050 60 17695344068803758148 17492 89 18051130294787072494 17844677 252 18410862075074519677 18006028 8 18343018878365657972 20028762 73 18202565064243126302 21033650 10 16733261245181119861 21236236 1 18270963432450110297 21267235 1 18342741780973394046 21279426 13 18336262324105959573 21623969 137 18273215274664660918 21792934 111 18343007884062030280 221357 26 18408319973482544389 2215653 11 18335698347634203375 22224240 67 16917061162272603414 23522609 53 18120406261001889468 23559900 14 18336824294875558457 23622692 88 17489869349331874748 3004659 81 18040715874702370864 3103668 31 17896875466203984253 335352 9 18410855477450690078 3421961 26 18341331179968359000 4073 2 18041564757645435531 437815 12 18410293601429074413 46194498 28 17749389299719487124 465052 167 18343868822608353534 5104073 3 18128528268450700514 59682541 35 18272360989496952194 59755656 215 18114179709552454795 6138700 20 18335421249271534211 8863177 126 18115880770300303179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.49 19.27 2.25 0.72 12.66 0.88 -0.02 -8.3 0.12 -1.57 -0.21 0.27 -0.07 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 998.931 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 16 8 14 17 4 11 3 10 9 5 12 6 2 13 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.23 10 -0.15 11 0.08 12 -0.04 13 0.71 14 -0.15 15 -0.14 16 0.14 17 -0.14 18 0.54 19 0.54 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.16 24 0.16 25 0.15 26 0.15 27 0.15 28 0.4 3 -0.57 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.52 6 -0.41 7 -0.62 8 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 1 8 9 10 11 13 rings 6 7 20 21 22 23 24 rings 6 9 11 14 15 17 18 rings 24 0 0 0 1 1 0 0 1 5