REMARK Name = BDB043520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.804 2.599 0.956 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.615 1.312 0.672 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.312 1.242 -0.521 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.064 1.913 -1.244 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.547 0.351 1.442 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.863 -0.039 -0.998 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -4.245 0.180 -1.644 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.391 0.710 -0.747 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.756 -0.251 0.403 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.445 0.450 1.584 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.308 1.616 1.123 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.481 2.685 0.407 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.199 2.143 -0.233 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -1.824 -0.692 -1.975 0.00 0.00 +0.215 C BRANCH 14 15 ATOM 15 C LIG 1 -2.181 -2.093 -2.515 0.00 0.00 +0.370 C ATOM 16 F LIG 1 -1.197 -2.466 -3.398 0.00 0.00 -0.190 F ATOM 17 F LIG 1 -3.306 -2.011 -3.290 0.00 0.00 -0.190 F BRANCH 15 18 ATOM 18 C LIG 1 -2.347 -3.095 -1.375 0.00 0.00 +0.380 C ATOM 19 O LIG 1 -3.322 -3.147 -0.629 0.00 0.00 -0.244 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.245 -3.897 -1.265 0.00 0.00 -0.461 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.236 -4.752 -0.114 0.00 0.00 +0.229 C ATOM 22 C LIG 1 0.023 -5.598 -0.172 0.00 0.00 +0.048 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 23 ATOM 23 O LIG 1 -0.503 -0.684 -1.366 0.00 0.00 -0.383 OA ATOM 24 H LIG 1 -0.575 -1.151 -0.495 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 0.602 2.196 0.904 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.884 1.601 1.689 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.251 1.938 -0.292 0.00 0.00 +0.233 C ATOM 28 O LIG 1 0.795 2.270 -1.384 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 2.560 1.141 -0.141 0.00 0.00 +0.167 C BRANCH 29 30 ATOM 30 N LIG 1 2.210 -0.308 -0.239 0.00 0.00 -0.168 NA ATOM 31 H LIG 1 1.512 -0.478 -0.978 0.00 0.00 +0.150 HD BRANCH 30 32 ATOM 32 S LIG 1 1.657 -1.071 1.148 0.00 0.00 +0.098 S ATOM 33 O LIG 1 1.522 -0.083 2.189 0.00 0.00 -0.141 OA ATOM 34 O LIG 1 0.572 -1.916 0.689 0.00 0.00 -0.141 OA BRANCH 32 35 ATOM 35 N LIG 1 2.964 -2.045 1.473 0.00 0.00 -0.162 NA ATOM 36 C LIG 1 3.236 -3.191 0.561 0.00 0.00 +0.138 C ATOM 37 C LIG 1 4.717 -3.281 0.169 0.00 0.00 +0.177 C ATOM 38 O LIG 1 5.611 -3.320 1.288 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 5.176 -2.530 2.408 0.00 0.00 +0.177 C ATOM 40 C LIG 1 4.184 -1.424 2.034 0.00 0.00 +0.138 C ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 3.524 1.518 -1.281 0.00 0.00 +0.065 C BRANCH 41 42 ATOM 42 C LIG 1 4.970 1.195 -0.964 0.00 0.00 -0.045 A ATOM 43 C LIG 1 5.654 0.197 -1.675 0.00 0.00 +0.004 A ATOM 44 C LIG 1 6.990 -0.093 -1.380 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.657 0.616 -0.381 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.989 1.616 0.327 0.00 0.00 +0.000 A ATOM 47 C LIG 1 5.654 1.907 0.036 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 48 ATOM 48 C LIG 1 -1.192 3.860 0.155 0.00 0.00 +0.058 C BRANCH 48 50 ATOM 49 C LIG 1 0.279 5.872 -0.162 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -0.482 5.104 0.629 0.00 0.00 -0.032 C ENDBRANCH 48 50 ENDBRANCH 1 48 TORSDOF 19