2136892 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 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 11 11 11 12 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 29 30 30 30 31 31 31 24 17 30 18 31 7 11 12 6 10 13 8 14 10 15 10 12 13 16 32 33 34 19 17 35 18 36 20 21 18 22 23 24 37 25 38 27 39 28 40 26 26 41 42 29 43 29 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 3.9071 4.7042 3.6263 0.2539 -1.5153 -2.9129 1.1409 0.6253 -1.6709 -0.8185 0.8112 -1.1086 -2.9938 2.531 1.448 1.176 3.3595 2.8202 -4.2401 2.3955 0.2886 -4.241 -5.4494 2.7338 0.6267 1.8492 -5.4293 -6.6378 -6.6276 5.477 3.8711 0.0531 1.6345 -1.6925 3.0163 1.0322 3.0922 -0.6831 -3.341 -5.479 -0.0641 2.112 -5.424 -7.571 -7.5534 5.384 5.1632 6.5259 4.5348 4.3608 2.9352 -4.9157 1.523 3.7666 -0.4181 2.8337 2.43 0.6187 1.7801 0.7541 1.8625 -1.5951 -0.2916 1.2275 0.5672 2.8315 -2.645 1.6174 2.7444 0.4833 -3.3011 -2.9463 -0.9176 1.1616 -4.276 -3.9208 -4.5858 -1.6274 0.4518 -0.9428 0.9226 4.8073 -2.0391 -1.3531 -1.1184 -0.2855 3.7123 -3.0696 -2.4802 -1.4876 2.2481 -4.1673 -5.346 -2.713 0.9846 -1.4954 1.4924 -0.1137 0.9262 5.5418 4.4091 5.3045 -0.1419 0.5407 -0.6824 0.9546 -0.8151 -0.7936 0.5528 -0.0783 0.1144 -0.2921 1.6153 0.7152 -0.2727 0.7472 -0.4911 0.6027 0.3344 -0.2817 -0.0928 0.7056 -0.4222 -0.1207 0.1102 -0.2331 -1.3608 -1.2662 0.051 0.2822 0.2526 -0.496 0.2619 2.2771 2.2967 1.0992 1.2112 -0.9729 1.5062 -0.5231 -0.3257 0.141 -2.1618 -1.9959 0.0163 0.4395 0.3838 -1.4259 -0.6572 -0.1873 -0.2023 1.1562 0.5354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209B3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.1023 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337108939981517793 10411042 1 18049441439745481690 10906281 52 17968392224900302793 11014199 57 17908142079562765864 11135926 11 18410848906809837357 11181472 205 18341050723912045925 11421498 54 18060429014603690753 11445158 3 17389663309168605373 11488393 25 18337966605304001667 11513181 2 18272087210785826511 11963148 33 18262230131734180427 12293681 25 17968682448540727835 12788726 201 17473248260010129730 1361 2 18338236084383747816 13692114 37 18124301968475098395 14028597 1 17703804608314424785 140371 6 17406831787307927581 14790565 3 18194683893859849121 14863182 85 18335706056662480999 15775530 1 17971507110659992627 15927050 60 18197781200782775974 16728300 4 17679835173910156146 17909252 39 18268716012933199082 18681886 176 18264483064880908209 19319366 153 18201150061391627141 1979834 28 18341880875330666195 20028762 73 18339922730952221316 20101258 96 17690572887500676506 21197605 99 18117845614975246947 21344244 181 18127712606299312804 21344244 246 18339931420362722750 23559900 14 18265605482238608201 23566358 27 18411134706586798623 255183 451 18198342845129208855 38695281 34 18340486780612754359 4017518 198 18270690882873954958 4280585 95 17832133927398656258 4461854 278 17906190782154469803 46194498 28 18265894666513108955 5265222 85 18192441985603974764 5776283 40 18266196083550295116 59755656 215 18408045112792263047 6669772 16 18341619273636892062 6700243 42 16979575862965395406 6823239 73 18122618362727672363 9658208 31 17910673490670190952 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.01 11.96 6.72 1 17.75 5.62 0.04 -4.05 0.25 -11.11 -1.93 -0.35 0.52 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1346.563 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 28 29 23 24 27 12 10 30 11 21 26 18 16 9 14 20 15 17 19 13 2 3 25 22 6 5 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 0.35 11 0.51 12 -0.05 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 6 4 7 8 9 10 12 rings 6 7 8 14 15 17 18 rings 31 0 0 0 0 0 0 0 1 1