REMARK Name = BDB037971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.443 0.524 2.657 0.00 0.00 -0.026 C ATOM 2 C LIG 1 -0.511 0.372 1.939 0.00 0.00 -0.090 C ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.848 0.683 3.771 0.00 0.00 +0.146 A ATOM 4 C LIG 1 3.689 1.063 5.106 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 5.017 1.320 6.171 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 2.397 1.247 5.551 0.00 0.00 +0.137 A ATOM 7 N LIG 1 1.309 1.080 4.774 0.00 0.00 -0.227 NA ATOM 8 C LIG 1 1.567 0.712 3.512 0.00 0.00 +0.207 A ATOM 9 N LIG 1 2.777 0.501 2.970 0.00 0.00 -0.204 NA BRANCH 3 10 ATOM 10 N LIG 1 5.160 0.451 3.280 0.00 0.00 -0.298 N ATOM 11 H LIG 1 5.805 1.128 3.676 0.00 0.00 +0.154 HD BRANCH 10 20 ATOM 12 C LIG 1 9.319 -0.592 -1.089 0.00 0.00 +0.186 A ATOM 13 C LIG 1 8.460 -1.462 -1.978 0.00 0.00 +0.293 A ATOM 14 O LIG 1 8.947 -1.916 -3.016 0.00 0.00 -0.264 OA ATOM 15 N LIG 1 7.152 -1.716 -1.575 0.00 0.00 -0.308 N ATOM 16 C LIG 1 6.324 -2.560 -2.424 0.00 0.00 +0.152 C ATOM 17 C LIG 1 6.614 -1.182 -0.369 0.00 0.00 +0.052 A ATOM 18 C LIG 1 7.423 -0.380 0.442 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.916 0.157 1.639 0.00 0.00 +0.033 A ATOM 20 C LIG 1 5.593 -0.072 2.046 0.00 0.00 +0.033 A ATOM 21 C LIG 1 4.807 -0.897 1.240 0.00 0.00 +0.025 A ATOM 22 C LIG 1 5.302 -1.437 0.045 0.00 0.00 +0.028 A ATOM 23 C LIG 1 8.802 -0.099 0.049 0.00 0.00 +0.061 A BRANCH 12 24 ATOM 24 O LIG 1 10.607 -0.379 -1.546 0.00 0.00 -0.479 OA BRANCH 24 25 ATOM 25 C LIG 1 11.513 0.335 -0.722 0.00 0.00 +0.303 C BRANCH 25 27 ATOM 26 C LIG 1 13.325 -0.740 -2.230 0.00 0.00 +0.089 C ATOM 27 C LIG 1 12.876 0.426 -1.389 0.00 0.00 +0.167 C ATOM 28 O LIG 1 13.619 1.390 -1.187 0.00 0.00 -0.294 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 20 ENDBRANCH 3 10 ENDBRANCH 1 8 BRANCH 2 29 ATOM 29 C LIG 1 -1.685 0.194 1.066 0.00 0.00 +0.067 C ATOM 30 C LIG 1 -1.679 1.231 -0.064 0.00 0.00 +0.035 C ATOM 31 C LIG 1 -2.940 1.129 -0.920 0.00 0.00 +0.106 C ATOM 32 N LIG 1 -4.122 1.225 -0.048 0.00 0.00 -0.329 N ATOM 33 C LIG 1 -4.199 0.170 0.966 0.00 0.00 +0.106 C ATOM 34 C LIG 1 -2.981 0.289 1.883 0.00 0.00 +0.035 C BRANCH 32 35 ATOM 35 C LIG 1 -5.272 1.724 -0.653 0.00 0.00 +0.043 A ATOM 36 C LIG 1 -6.474 1.065 -0.909 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -6.938 -0.330 -0.734 0.00 0.00 +0.256 C ATOM 38 N LIG 1 -8.232 -0.395 -1.184 0.00 0.00 -0.222 N ATOM 39 C LIG 1 -8.666 0.812 -1.633 0.00 0.00 +0.255 C ATOM 40 O LIG 1 -9.752 1.110 -2.090 0.00 0.00 -0.270 OA ATOM 41 O LIG 1 -6.306 -1.256 -0.262 0.00 0.00 -0.269 OA ATOM 42 C LIG 1 -7.552 1.740 -1.485 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -7.523 3.074 -1.847 0.00 0.00 +0.014 A ATOM 44 C LIG 1 -6.340 3.759 -1.615 0.00 0.00 +0.003 A ATOM 45 C LIG 1 -5.246 3.093 -1.029 0.00 0.00 +0.024 A BRANCH 38 46 ATOM 46 C LIG 1 -9.033 -1.613 -1.149 0.00 0.00 +0.171 C ATOM 47 C LIG 1 -9.541 -1.936 -2.553 0.00 0.00 +0.240 C ATOM 48 O LIG 1 -8.790 -2.067 -3.518 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 -10.903 -2.026 -2.713 0.00 0.00 -0.255 N ATOM 50 H LIG 1 -11.216 -2.225 -3.653 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 -11.871 -1.514 -1.889 0.00 0.00 +0.219 C ATOM 52 O LIG 1 -13.040 -1.443 -2.261 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 -11.428 -0.998 -0.541 0.00 0.00 +0.098 C ATOM 54 C LIG 1 -10.127 -1.631 -0.084 0.00 0.00 +0.041 C ENDBRANCH 38 46 ENDBRANCH 32 35 ENDBRANCH 2 29 TORSDOF 9