REMARK Name = BDB027306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.486 -1.530 -0.648 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -1.846 -2.103 0.394 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.683 -1.541 0.808 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.079 -0.410 0.254 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.782 0.202 -0.799 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.985 -0.379 -1.253 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.172 -3.469 -1.834 0.00 0.00 +0.138 A ATOM 8 C LIG 1 -5.378 -2.803 -2.778 0.00 0.00 +0.083 A ATOM 9 CL LIG 1 -5.834 -2.726 -4.446 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 -4.181 -2.175 -2.403 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -3.740 -2.187 -1.070 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.543 -2.868 -0.137 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.740 -3.497 -0.508 0.00 0.00 +0.048 A BRANCH 7 15 ATOM 14 C LIG 1 -8.124 -4.756 -1.351 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -7.325 -4.050 -2.291 0.00 0.00 -0.494 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 1.128 0.100 0.720 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.308 -0.005 -0.171 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.563 -0.583 0.561 0.00 0.00 +0.064 C ATOM 19 C LIG 1 3.866 0.292 1.801 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.638 0.936 2.453 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.346 0.187 2.169 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 3.256 -1.975 0.997 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 2.251 -2.050 1.156 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 3.424 -2.589 0.193 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.768 -0.603 -0.440 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 6.144 -0.933 0.169 0.00 0.00 +0.371 C ATOM 27 F LIG 1 6.595 0.095 0.927 0.00 0.00 -0.206 F ATOM 28 F LIG 1 6.117 -2.033 0.953 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 4.444 -1.499 -1.532 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 5.197 -1.517 -2.148 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.328 1.496 -1.438 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.221 2.601 -0.500 0.00 0.00 -0.310 N ATOM 33 C LIG 1 0.792 3.521 -0.465 0.00 0.00 +0.166 A ATOM 34 C LIG 1 0.457 4.377 0.572 0.00 0.00 +0.147 A ATOM 35 C LIG 1 1.356 5.422 0.843 0.00 0.00 +0.147 A ATOM 36 N LIG 1 2.458 5.544 0.068 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 2.652 4.639 -0.914 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.753 4.023 1.134 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 1.877 3.590 -1.257 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -1.132 2.955 0.462 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 1.157 6.353 1.854 0.00 0.00 -0.341 N ATOM 42 H LIG 1 0.191 6.416 2.156 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 1.655 7.217 1.682 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10