REMARK Name = BDB017899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.579 0.440 1.121 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.427 -0.488 0.597 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.473 0.446 0.056 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.182 1.749 0.433 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.988 2.825 0.103 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.159 2.589 -0.646 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.443 1.259 -1.040 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.603 0.198 -0.686 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -2.905 -1.044 -1.079 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.076 1.732 1.185 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.548 2.706 1.736 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.052 -1.391 1.683 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.431 -2.716 1.379 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.019 -3.542 2.341 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.247 -3.056 3.623 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.969 -4.072 4.809 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.898 -1.750 3.950 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.313 -0.921 2.987 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.051 3.768 -1.038 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.420 4.541 -2.201 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -5.494 3.391 -1.392 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -4.142 4.671 0.071 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -4.284 4.140 0.874 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 24 ATOM 24 C LIG 1 1.691 -0.017 1.950 0.00 0.00 +0.147 C BRANCH 24 26 ATOM 25 C LIG 1 4.238 -0.291 2.013 0.00 0.00 +0.032 A ATOM 26 C LIG 1 3.093 0.351 1.481 0.00 0.00 -0.015 A ATOM 27 C LIG 1 3.301 1.382 0.541 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.582 1.752 0.125 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.689 1.108 0.653 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 7.269 1.564 0.150 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 5.524 0.095 1.591 0.00 0.00 +0.036 A BRANCH 25 33 ATOM 32 C LIG 1 4.036 -3.007 2.100 0.00 0.00 +0.112 C ATOM 33 S LIG 1 4.201 -1.621 3.253 0.00 0.00 -0.015 S ATOM 34 O LIG 1 2.788 -1.505 4.106 0.00 0.00 -0.157 OA ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 35 ATOM 35 O LIG 1 0.149 -1.317 -0.415 0.00 0.00 -0.347 OA BRANCH 35 36 ATOM 36 C LIG 1 0.873 -0.673 -1.454 0.00 0.00 +0.172 C BRANCH 36 37 ATOM 37 C LIG 1 0.956 -1.633 -2.625 0.00 0.00 +0.017 C ATOM 38 C LIG 1 1.897 -2.818 -2.487 0.00 0.00 +0.012 C ATOM 39 C LIG 1 2.257 -1.686 -3.409 0.00 0.00 +0.012 C BRANCH 37 40 ATOM 40 C LIG 1 -0.364 -1.800 -3.348 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 O LIG 1 -0.222 -2.546 -4.551 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -0.119 -3.475 -4.290 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 11