REMARK Name = BDB017965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.500 -0.015 -0.416 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.637 0.474 0.578 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.308 0.069 0.566 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.767 0.487 1.456 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.954 -0.071 0.990 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.688 -1.055 -0.093 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -0.592 1.208 2.419 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.218 -0.815 -0.359 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.612 -1.292 -1.349 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.150 -2.128 -2.286 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.956 -0.910 -1.375 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.555 -0.734 -1.325 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.481 0.534 -1.939 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.272 0.852 -3.047 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.149 -0.095 -3.565 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.130 0.298 -4.921 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.234 -1.357 -2.989 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.441 -1.675 -1.882 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.977 -2.327 0.497 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.272 -3.462 0.021 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.004 0.347 -0.471 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.862 -0.821 0.191 0.00 0.00 +0.146 C ATOM 23 C LIG 1 6.340 -0.888 -0.240 0.00 0.00 +0.059 C ATOM 24 C LIG 1 7.288 -0.064 0.618 0.00 0.00 +0.084 C ATOM 25 N LIG 1 7.129 -0.359 2.039 0.00 0.00 -0.316 NA ATOM 26 H LIG 1 7.374 -1.336 2.211 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 5.765 -0.111 2.490 0.00 0.00 +0.084 C ATOM 28 C LIG 1 4.748 -0.945 1.720 0.00 0.00 +0.059 C ATOM 29 F LIG 1 4.323 -2.006 -0.303 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 31 ATOM 30 C LIG 1 3.649 2.922 -0.645 0.00 0.00 +0.007 C ATOM 31 C LIG 1 4.310 1.758 0.100 0.00 0.00 +0.039 C ENDBRANCH 21 31 BRANCH 21 32 ATOM 32 O LIG 1 4.376 0.428 -1.867 0.00 0.00 -0.381 OA ATOM 33 H LIG 1 3.642 0.841 -2.353 0.00 0.00 +0.211 HD ENDBRANCH 21 32 ENDBRANCH 1 21 BRANCH 5 34 ATOM 34 C LIG 1 -3.075 -0.172 1.925 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 -4.449 -0.155 1.296 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -5.183 1.004 0.965 0.00 0.00 +0.094 A ATOM 37 C LIG 1 -6.424 0.897 0.310 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -6.952 -0.352 0.003 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -8.463 -0.471 -0.809 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -6.272 -1.506 0.365 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -5.038 -1.406 1.009 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 -4.709 2.649 1.491 0.00 0.00 -0.006 S ATOM 43 O LIG 1 -5.811 3.538 1.164 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 -4.251 2.555 2.862 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 -3.362 3.124 0.452 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9