REMARK Name = BDB041565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.118 -0.478 0.211 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.107 -0.753 1.131 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.128 -1.118 2.292 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.165 -0.516 0.435 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.452 -0.659 0.919 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.519 -0.376 0.052 0.00 0.00 -0.028 A ATOM 7 C LIG 1 -3.239 0.040 -1.275 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.923 0.183 -1.752 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.891 -0.108 -0.866 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.588 -0.061 -1.071 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.187 -1.075 2.002 0.00 0.00 +0.121 A ATOM 12 N LIG 1 2.882 -0.985 1.703 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 2.500 -0.585 0.481 0.00 0.00 +0.130 A ATOM 14 C LIG 1 3.446 -0.281 -0.501 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.825 -0.392 -0.246 0.00 0.00 -0.030 A ATOM 16 C LIG 1 5.164 -0.804 1.051 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 5.936 -0.068 -1.354 0.00 0.00 +0.049 C ATOM 18 C LIG 1 7.137 -1.049 -1.495 0.00 0.00 +0.174 C ATOM 19 O LIG 1 7.031 -0.993 -2.946 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.650 -0.561 -2.803 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.326 1.426 -1.356 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 7.227 1.807 -0.230 0.00 0.00 +0.134 A ATOM 23 N LIG 1 8.540 2.186 -0.358 0.00 0.00 -0.320 N ATOM 24 C LIG 1 9.309 2.311 -1.568 0.00 0.00 +0.151 C ATOM 25 C LIG 1 8.992 2.425 0.902 0.00 0.00 +0.224 A ATOM 26 N LIG 1 8.023 2.217 1.761 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 6.911 1.842 1.049 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 4.610 -1.482 3.283 0.00 0.00 -0.329 N ATOM 29 H LIG 1 5.266 -0.778 3.618 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 2.938 -3.094 4.102 0.00 0.00 +0.024 C ATOM 31 C LIG 1 3.535 -1.703 4.250 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 -1.635 0.615 -3.163 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -0.788 1.683 -3.207 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.018 -0.364 -3.882 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -2.732 0.978 -3.877 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 -4.964 -0.549 0.546 0.00 0.00 +0.097 C BRANCH 36 37 ATOM 37 N LIG 1 -5.849 0.576 0.116 0.00 0.00 -0.294 NA ATOM 38 C LIG 1 -7.269 0.335 0.434 0.00 0.00 +0.088 C ATOM 39 C LIG 1 -8.174 1.472 -0.073 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -9.635 1.202 0.283 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -7.723 2.820 0.493 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -6.241 3.032 0.222 0.00 0.00 +0.016 C ATOM 43 C LIG 1 -5.412 1.850 0.725 0.00 0.00 +0.085 C ENDBRANCH 36 37 BRANCH 36 44 ATOM 44 C LIG 1 -5.434 -2.004 0.212 0.00 0.00 +0.092 C BRANCH 44 45 ATOM 45 S LIG 1 -5.750 -2.377 -1.558 0.00 0.00 -0.162 S ATOM 46 C LIG 1 -6.211 -4.116 -1.389 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 6 36 TORSDOF 11