REMARK Name = BDB038246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.242 1.217 0.556 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.813 0.082 -0.173 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.119 -0.107 -1.524 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.402 -0.198 -1.361 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -0.899 1.059 -0.630 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.213 1.213 0.724 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.937 1.495 2.936 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.356 2.221 3.963 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.199 2.693 5.384 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.042 2.571 3.781 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.326 2.246 2.686 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.943 1.539 1.725 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.226 1.156 1.839 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.293 1.083 3.057 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.845 1.841 3.447 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.359 -0.775 0.152 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.729 -1.905 -0.627 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.428 -2.546 -1.415 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.376 -2.166 -0.427 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.768 -3.256 -1.174 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.578 -1.383 0.456 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.171 -0.327 1.156 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.403 0.475 2.019 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.030 0.256 2.184 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.457 -0.823 1.508 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.214 -1.629 0.649 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.595 -0.048 0.986 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.708 -0.577 -0.089 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.370 0.530 0.505 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 11.416 3.006 -2.229 0.00 0.00 +0.128 C ATOM 31 N LIG 1 11.714 1.829 -1.457 0.00 0.00 -0.316 N ATOM 32 H LIG 1 11.776 0.928 -1.924 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.017 1.885 -0.114 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.032 2.924 0.539 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.205 -0.422 -2.661 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -0.511 -0.774 -3.973 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -1.034 0.611 -3.765 0.00 0.00 +0.024 C BRANCH 35 38 ATOM 38 N LIG 1 -2.517 -1.071 -2.402 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 -3.725 -0.450 -2.934 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -4.979 -1.318 -2.748 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -4.917 -2.191 -1.485 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -3.646 -3.073 -1.520 0.00 0.00 +0.023 C ATOM 43 C LIG 1 -2.534 -2.526 -2.428 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 -5.118 -1.351 -0.228 0.00 0.00 -0.005 A ATOM 45 C LIG 1 -6.416 -0.965 0.139 0.00 0.00 +0.139 A ATOM 46 F LIG 1 -7.440 -1.379 -0.628 0.00 0.00 -0.204 F ATOM 47 C LIG 1 -6.657 -0.165 1.261 0.00 0.00 +0.076 A ATOM 48 C LIG 1 -5.571 0.268 2.039 0.00 0.00 +0.061 A ATOM 49 C LIG 1 -4.272 -0.094 1.692 0.00 0.00 +0.121 A ATOM 50 C LIG 1 -4.057 -0.903 0.572 0.00 0.00 +0.052 A BRANCH 47 51 ATOM 51 C LIG 1 -8.026 0.266 1.671 0.00 0.00 +0.248 C ATOM 52 N LIG 1 -9.090 -0.169 0.908 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -8.880 -0.603 0.013 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -8.176 0.985 2.655 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -10.416 0.413 1.055 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -10.791 1.175 -0.223 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -9.986 1.478 -1.101 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -12.121 1.504 -0.344 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -12.363 1.991 -1.197 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -13.162 0.823 0.235 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -14.303 0.925 -0.205 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -12.831 -0.025 1.442 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -11.459 -0.667 1.308 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 BRANCH 49 64 ATOM 64 O LIG 1 -3.133 0.269 2.356 0.00 0.00 -0.495 OA ATOM 65 C LIG 1 -3.265 1.256 3.373 0.00 0.00 +0.277 C ENDBRANCH 49 64 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 12