REMARK Name = BDB063686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.787 -0.089 1.114 0.00 0.00 -0.295 N ATOM 2 H LIG 1 1.143 0.852 1.217 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.571 -0.283 0.945 0.00 0.00 +0.280 C ATOM 4 O LIG 1 -1.014 -1.413 0.743 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 4.402 -1.046 -2.268 0.00 0.00 -0.006 C ATOM 6 C LIG 1 3.040 -1.096 -2.927 0.00 0.00 +0.106 C ATOM 7 S LIG 1 1.712 -0.498 -1.838 0.00 0.00 -0.131 S ATOM 8 C LIG 1 2.158 -1.629 -0.488 0.00 0.00 +0.169 C ATOM 9 N LIG 1 3.526 -1.371 -0.084 0.00 0.00 -0.249 N ATOM 10 C LIG 1 3.242 -0.872 1.144 0.00 0.00 +0.244 C ATOM 11 O LIG 1 3.903 -0.293 1.974 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 1.739 -1.222 0.959 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 4.573 -1.120 -0.927 0.00 0.00 +0.124 C BRANCH 13 14 ATOM 14 C LIG 1 5.916 -0.929 -0.303 0.00 0.00 +0.351 C ATOM 15 O LIG 1 6.760 -0.104 -0.601 0.00 0.00 -0.244 OA BRANCH 14 16 ATOM 16 OXT LIG 1 6.139 -1.851 0.654 0.00 0.00 -0.476 OA ATOM 17 HXT LIG 1 6.994 -1.579 1.048 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 5 18 ATOM 18 C LIG 1 5.530 -0.888 -3.258 0.00 0.00 +0.193 C BRANCH 18 20 ATOM 19 C LIG 1 6.558 0.719 -4.638 0.00 0.00 +0.194 C ATOM 20 O LIG 1 5.416 0.398 -3.857 0.00 0.00 -0.379 OA ENDBRANCH 18 20 ENDBRANCH 5 18 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.390 0.912 1.024 0.00 0.00 +0.190 A ATOM 22 O LIG 1 -2.744 0.766 0.872 0.00 0.00 -0.452 OA ATOM 23 C LIG 1 -3.314 1.998 0.987 0.00 0.00 +0.143 A ATOM 24 C LIG 1 -2.340 2.946 1.210 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -1.105 2.251 1.233 0.00 0.00 +0.055 A BRANCH 23 26 ATOM 26 C LIG 1 -4.792 2.059 0.863 0.00 0.00 +0.303 C BRANCH 26 27 ATOM 27 O LIG 1 -5.317 2.088 2.197 0.00 0.00 -0.483 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.188 1.052 2.404 0.00 0.00 +0.139 A ATOM 29 C LIG 1 -7.562 1.198 2.184 0.00 0.00 +0.084 A ATOM 30 CL LIG 1 -8.223 2.677 1.591 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -8.425 0.131 2.438 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -7.906 -1.071 2.920 0.00 0.00 +0.019 A ATOM 33 BR LIG 1 -9.071 -2.520 3.264 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -6.538 -1.216 3.153 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -5.676 -0.148 2.901 0.00 0.00 +0.048 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 21 TORSDOF 9