179651 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 63 64 8 8 8 8 8 8 8 8 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 1 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 32 32 33 34 9 14 18 21 22 26 24 31 19 26 31 33 34 10 13 14 11 19 23 12 16 35 15 18 24 17 22 25 26 36 20 21 37 17 38 39 40 41 27 42 20 43 44 28 29 30 45 46 47 48 49 50 51 52 53 31 54 55 56 57 58 59 60 61 32 33 34 62 63 64 1 1 1 1 1 1 1 1 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 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 1 1 2 2 1 1 1 9 1 10 13 14 1 1 10 9 11 19 23 1 1 11 10 12 16 35 1 1 12 11 18 15 24 2 1 13 9 17 22 25 1 1 14 1 9 26 36 1 1 15 12 20 21 37 1 1 18 2 27 12 42 2 1 22 3 30 13 45 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 57 58 59 60 61 62 63 64 1.9971 -4.2252 4.1995 -4.3279 -0.0922 4.23 -5.3208 5.3613 1.366 -0.2051 -0.8246 -2.3931 2.0324 2.2373 -2.7159 -0.1511 1.3688 -3.0181 -0.7894 -2.3092 -4.1161 3.5662 -0.6161 -3.0816 1.9247 3.6336 -3.4266 -5.2566 -4.2557 4.3758 -4.4425 5.0486 4.5904 5.6359 -0.5283 1.7684 -2.0674 -0.3463 -0.5601 1.6037 1.8245 -2.3622 -2.5452 -2.8047 3.6678 -0.366 -1.6693 -0.1046 -3.3366 -2.4333 2.0878 2.6709 0.9714 -3.9054 -2.5834 -5.2358 -6.2258 -5.2343 -3.5239 -4.124 -5.2411 5.1061 4.2858 6.2481 1.3926 -0.7729 1.1076 -0.9793 3.1479 3.3687 -3.0039 -3.3105 1.061 1.1406 -0.2127 -0.2364 -0.1515 2.2919 0.943 -1.4265 -1.4481 -1.3461 2.2767 2.3022 0.6703 -0.1594 1.4711 -0.252 -0.018 2.3076 -2.5806 1.302 1.0983 -1.3133 -2.2262 -1.3373 -2.5282 -2.5784 -0.2867 3.2642 0.8058 -1.4674 -2.3507 -2.2887 -1.7064 -1.6325 3.0796 2.5753 -0.2443 0.6553 1.712 2.3731 0.7572 -0.684 -0.981 0.6822 0.3801 -3.2911 -3.0765 1.0343 0.9547 2.3946 0.5848 2.1784 0.8223 -0.5574 -2.9749 -3.0685 -1.9112 1.401 -0.0311 -1.5255 0.6941 -0.2157 -1.3721 0.4003 -0.6441 -0.7075 -0.1492 -0.0436 0.0179 -0.8341 0.9028 -0.7734 -0.5358 0.8137 0.1746 0.371 1.4359 -0.3762 -2.1654 -1.4292 1.5594 -0.3507 0.0309 0.6396 2.9028 0.1931 -1.0145 1.4303 -0.3997 1.5118 0.9003 -0.9176 1.7874 -1.8504 -0.3555 0.13 -1.5015 1.645 1.1064 -0.5625 -1.468 -2.851 -2.2867 -2.5245 -1.7529 -2.197 2.0543 1.9522 1.9094 0.7153 -0.4531 -0.4169 1.0164 0.7076 3.5371 3.0221 3.2961 2.1759 -1.3351 2.2547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002BDC300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.4009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.441 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17203055088417388206 10622 236 18198889474428834919 10928967 22 18041000571116265130 11135926 11 18042132114831362612 11578080 2 18189317113259897597 12107183 9 18268156348703385121 12166972 35 18261105327048558479 12422481 6 18198634241247848602 12553582 1 17676765375324923618 12633257 1 18270972249384349217 12788726 201 17702673314319158071 13140716 1 18410301301978083147 13224815 77 18341336673083551693 13540713 5 18341623641318314989 13544653 18 18333448759259060284 13690498 29 17751650857967445766 13782708 43 16733278944936012859 14790565 3 17760098697651434868 14955137 171 18193846938309913392 15131766 46 17534652553012134549 15238133 3 17130722581901905457 15250474 111 18341047518769119422 15361156 5 18337687321198526494 17349148 13 18410292531824001319 17492 89 18409449202332387466 1813 80 17822305530681289238 19246450 95 17764314941953374712 19319366 153 17906732862571071372 19377110 9 18201715219269150416 20028762 73 18342168973438026278 20511986 3 18411693327302960073 20775530 9 17968660406989824154 21033648 29 17557682700159931738 23559900 14 18336252484129895934 3117164 225 18338524023407928952 3633792 109 18262501689741466359 392239 28 18271239439801071872 4098825 35 12035727553088670506 460360 51 18334585680247293327 46194498 28 15069492447452228022 5104073 3 18342744034860534131 56633871 153 18196373615477336794 6058803 2 18269290104522584793 6086070 43 17846493755542421977 70251023 43 18260539017966455242 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 652.75 12.21 3.65 1.78 4.09 0.03 -0.43 7.78 -3.5 2.02 0.39 -1.5 -0.11 -2.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1451.963 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 3 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 0.16 13 0.09 14 0.05 18 0.28 19 0.45 2 -0.56 20 0.06 21 0.28 22 0.46 24 0.28 26 0.72 27 0.06 3 -0.43 30 -0.18 31 0.66 32 -0.15 33 -0.01 34 -0.01 36 0.1 4 -0.43 5 -0.57 6 -0.57 62 0.15 63 0.15 64 0.15 7 -0.57 8 -0.28 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 21 28 29 hydrophobe 5 2 12 15 18 21 rings 5 8 30 32 33 34 rings 6 10 11 12 15 19 20 rings 6 4 12 18 24 27 31 rings 6 9 10 11 13 16 17 rings 7 1 3 9 13 14 22 26 rings 34 9 9 0 0 0 0 0 1 2