REMARK Name = BDB058389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.607 2.227 1.908 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.770 1.774 0.785 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.221 2.188 1.605 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.404 1.726 0.677 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.847 1.358 -0.358 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.662 1.305 -0.275 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 4.997 0.847 0.360 0.00 0.00 +0.238 C ATOM 8 N LIG 1 5.819 0.180 -0.533 0.00 0.00 -0.284 N ATOM 9 H LIG 1 5.452 0.043 -1.480 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 5.244 1.078 1.542 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 7.102 -0.349 -0.296 0.00 0.00 +0.034 A ATOM 12 C LIG 1 7.779 -0.249 0.917 0.00 0.00 +0.027 A ATOM 13 C LIG 1 9.055 -0.805 1.062 0.00 0.00 +0.048 A ATOM 14 C LIG 1 9.674 -1.472 0.002 0.00 0.00 +0.130 A ATOM 15 C LIG 1 9.002 -1.572 -1.215 0.00 0.00 +0.048 A ATOM 16 C LIG 1 7.725 -1.012 -1.360 0.00 0.00 +0.027 A BRANCH 14 17 ATOM 17 O LIG 1 10.913 -1.964 0.291 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 11.578 -2.713 -0.711 0.00 0.00 +0.575 C ATOM 19 F LIG 1 12.764 -3.137 -0.219 0.00 0.00 -0.133 F ATOM 20 F LIG 1 10.861 -3.802 -1.067 0.00 0.00 -0.133 F ATOM 21 F LIG 1 11.827 -1.961 -1.805 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 3.891 2.402 -1.334 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 3.123 2.146 -2.634 0.00 0.00 +0.098 C BRANCH 23 27 ATOM 24 N LIG 1 2.843 0.534 -4.418 0.00 0.00 -0.329 N ATOM 25 H LIG 1 3.061 -0.353 -4.854 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 1.901 0.884 -4.538 0.00 0.00 +0.145 HD ATOM 27 C LIG 1 3.591 0.890 -3.337 0.00 0.00 +0.211 C ATOM 28 O LIG 1 4.570 0.236 -2.989 0.00 0.00 -0.276 OA ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -0.829 2.176 1.568 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.084 2.803 0.813 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -1.553 0.997 1.596 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -1.170 -0.024 2.167 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.946 1.089 0.941 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 -3.344 -0.264 0.551 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.189 -0.972 1.260 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.197 -0.680 -0.754 0.00 0.00 +0.261 C ATOM 37 O LIG 1 -2.864 0.084 -1.656 0.00 0.00 -0.269 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.468 -2.086 -0.961 0.00 0.00 +0.103 A ATOM 39 N LIG 1 -4.285 -2.865 -0.172 0.00 0.00 -0.351 N ATOM 40 H LIG 1 -4.797 -2.523 0.629 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 -4.347 -4.155 -0.647 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -3.558 -4.204 -1.796 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -3.447 -5.421 -2.494 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -4.133 -6.540 -2.011 0.00 0.00 +0.042 A ATOM 45 C LIG 1 -4.919 -6.466 -0.864 0.00 0.00 +0.022 A ATOM 46 CL LIG 1 -4.006 -8.036 -2.855 0.00 0.00 -0.084 Cl ATOM 47 C LIG 1 -5.043 -5.266 -0.157 0.00 0.00 +0.027 A ATOM 48 C LIG 1 -3.027 -2.901 -1.991 0.00 0.00 +0.041 A ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 49 ATOM 49 C LIG 1 -3.926 1.705 1.954 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -5.372 1.813 1.512 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -5.738 2.044 0.177 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -7.087 2.154 -0.206 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -8.096 2.052 0.775 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -9.443 2.160 0.392 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -9.790 2.364 -0.945 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -8.796 2.464 -1.912 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -7.730 1.846 2.113 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -7.452 2.360 -1.546 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -6.386 1.731 2.477 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 33 49 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 60 ATOM 60 C LIG 1 0.967 1.477 3.195 0.00 0.00 +0.152 C BRANCH 60 61 ATOM 61 C LIG 1 2.134 2.128 3.886 0.00 0.00 +0.307 C ATOM 62 O LIG 1 2.842 2.984 3.378 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 O LIG 1 2.341 1.659 5.135 0.00 0.00 -0.481 OA ATOM 64 H LIG 1 1.734 0.941 5.400 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 18