REMARK Name = BDB032001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 2.462 -0.548 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.111 3.579 0.193 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.284 4.451 0.516 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.203 3.998 0.758 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -1.254 4.991 1.483 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.316 3.219 0.433 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.603 3.660 0.963 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.245 2.062 -0.358 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.037 1.707 -0.861 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.962 0.571 -1.831 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.097 -0.673 -1.250 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.339 -0.718 -0.270 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.764 0.770 -3.025 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.108 -1.885 -2.005 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.157 -2.999 -1.667 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.623 -3.157 -1.387 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.382 1.317 -0.660 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -4.066 1.866 -1.185 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.065 0.484 0.268 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.359 0.036 -0.045 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.956 0.488 -1.160 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.054 -0.850 0.773 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.442 -1.319 1.931 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -6.454 -2.643 3.171 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.150 -0.908 2.262 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.462 -0.018 1.429 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 1.356 2.030 -1.111 0.00 0.00 -0.455 OA BRANCH 27 31 ATOM 28 C LIG 1 3.230 -1.440 0.228 0.00 0.00 +0.049 A ATOM 29 C LIG 1 2.549 -0.648 1.155 0.00 0.00 +0.028 A ATOM 30 C LIG 1 1.911 0.524 0.739 0.00 0.00 +0.048 A ATOM 31 C LIG 1 1.944 0.889 -0.609 0.00 0.00 +0.129 A ATOM 32 C LIG 1 2.635 0.102 -1.531 0.00 0.00 +0.048 A ATOM 33 C LIG 1 3.276 -1.065 -1.113 0.00 0.00 +0.028 A BRANCH 28 34 ATOM 34 N LIG 1 3.907 -2.633 0.634 0.00 0.00 -0.207 N ATOM 35 H LIG 1 3.326 -3.219 1.235 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.380 -2.447 1.441 0.00 0.00 +0.109 S ATOM 37 O LIG 1 5.232 -1.408 2.431 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.824 -3.772 1.794 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 6.689 -2.754 -0.878 0.00 0.00 +0.129 C ATOM 40 N LIG 1 6.344 -1.853 0.218 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 6.084 -0.903 -0.039 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9