REMARK Name = BDB030152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.075 2.154 0.345 0.00 0.00 -0.014 A ATOM 2 C LIG 1 0.235 1.033 0.405 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -1.157 1.174 0.291 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -1.698 2.449 0.119 0.00 0.00 +0.154 A ATOM 5 F LIG 1 -3.027 2.612 0.014 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.864 3.567 0.061 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 -1.532 5.141 -0.146 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 0.518 3.424 0.175 0.00 0.00 +0.031 A ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 3.563 2.387 -0.430 0.00 0.00 -0.020 A ATOM 10 C LIG 1 2.513 1.995 0.460 0.00 0.00 +0.003 A ATOM 11 C LIG 1 3.102 1.375 1.544 0.00 0.00 +0.094 A ATOM 12 N LIG 1 4.458 1.367 1.349 0.00 0.00 -0.348 N ATOM 13 C LIG 1 4.749 1.994 0.166 0.00 0.00 +0.090 A BRANCH 9 14 ATOM 14 C LIG 1 3.436 3.063 -1.759 0.00 0.00 +0.065 C BRANCH 14 15 ATOM 15 C LIG 1 2.984 2.107 -2.865 0.00 0.00 +0.164 C BRANCH 15 17 ATOM 16 C LIG 1 3.966 3.009 -4.834 0.00 0.00 +0.193 C ATOM 17 O LIG 1 2.768 2.796 -4.100 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 9 14 BRANCH 12 18 ATOM 18 C LIG 1 5.439 0.822 2.279 0.00 0.00 +0.156 C BRANCH 18 19 ATOM 19 C LIG 1 5.847 -0.577 1.895 0.00 0.00 -0.028 A ATOM 20 C LIG 1 7.022 -0.805 1.164 0.00 0.00 +0.009 A ATOM 21 C LIG 1 7.398 -2.103 0.797 0.00 0.00 +0.046 A ATOM 22 C LIG 1 6.601 -3.191 1.153 0.00 0.00 +0.120 A ATOM 23 C LIG 1 5.428 -2.968 1.875 0.00 0.00 +0.046 A ATOM 24 C LIG 1 5.050 -1.675 2.243 0.00 0.00 +0.009 A BRANCH 22 25 ATOM 25 O LIG 1 6.852 -4.503 0.859 0.00 0.00 -0.495 OA ATOM 26 C LIG 1 8.024 -4.780 0.103 0.00 0.00 +0.277 C ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 10 BRANCH 3 27 ATOM 27 C LIG 1 -1.995 -0.051 0.365 0.00 0.00 +0.262 C ATOM 28 N LIG 1 -3.363 0.088 0.210 0.00 0.00 -0.228 N ATOM 29 H LIG 1 -3.815 0.998 0.337 0.00 0.00 +0.171 HD ATOM 30 O LIG 1 -1.481 -1.150 0.568 0.00 0.00 -0.269 OA BRANCH 28 31 ATOM 31 N LIG 1 -4.204 -1.118 0.649 0.00 0.00 -0.112 NA ATOM 32 H LIG 1 -3.583 -1.920 0.851 0.00 0.00 +0.171 HD BRANCH 31 33 ATOM 33 S LIG 1 -5.177 -0.809 2.014 0.00 0.00 +0.045 S ATOM 34 O LIG 1 -5.483 0.606 2.018 0.00 0.00 -0.157 OA ATOM 35 O LIG 1 -4.510 -1.437 3.134 0.00 0.00 -0.157 OA BRANCH 33 36 ATOM 36 C LIG 1 -6.651 -1.755 1.636 0.00 0.00 +0.190 C BRANCH 36 37 ATOM 37 C LIG 1 -7.560 -1.131 0.572 0.00 0.00 +0.016 C ATOM 38 C LIG 1 -8.929 -1.820 0.565 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -9.871 -1.168 -0.449 0.00 0.00 +0.160 C ATOM 40 O LIG 1 -9.185 -0.524 -1.523 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 -8.025 -1.235 -1.936 0.00 0.00 +0.160 C ATOM 42 C LIG 1 -6.959 -1.187 -0.843 0.00 0.00 +0.033 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 3 27 TORSDOF 12