REMARK Name = BDB023837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.265 0.062 1.492 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.552 0.071 1.956 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.397 0.143 0.861 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.831 0.156 1.091 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -6.134 0.104 2.440 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -7.465 0.048 2.977 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -7.274 0.414 4.439 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -5.867 -0.079 4.772 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -5.173 0.018 3.447 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.672 0.208 0.199 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.592 0.203 -0.308 0.00 0.00 +0.014 A ATOM 12 N LIG 1 -3.889 0.005 3.271 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.274 0.172 0.118 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.964 0.275 -1.708 0.00 0.00 -0.013 A ATOM 15 C LIG 1 -4.868 -0.648 -2.245 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -5.250 -0.569 -3.591 0.00 0.00 +0.080 A ATOM 17 C LIG 1 -4.698 0.418 -4.420 0.00 0.00 +0.147 A ATOM 18 C LIG 1 -3.794 1.340 -3.881 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 -3.093 2.585 -4.853 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 -3.430 1.271 -2.534 0.00 0.00 +0.032 A BRANCH 16 21 ATOM 21 C LIG 1 -6.237 -1.561 -4.079 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.282 -2.704 -3.648 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -7.116 -1.126 -5.037 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -7.360 -0.140 -5.061 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -7.887 -1.764 -5.204 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 -4.999 0.497 -5.757 0.00 0.00 -0.505 OA ATOM 27 H LIG 1 -5.471 -0.314 -6.028 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 -1.061 -0.005 2.311 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 0.888 -1.529 1.879 0.00 0.00 -0.283 N ATOM 30 H LIG 1 1.062 -2.471 1.541 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.426 -1.382 2.244 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -1.078 -2.417 2.411 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 3.880 0.076 0.454 0.00 0.00 +0.126 A ATOM 34 N LIG 1 4.101 1.115 1.273 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 3.297 1.263 2.349 0.00 0.00 +0.235 A ATOM 36 F LIG 1 3.600 2.277 3.177 0.00 0.00 -0.182 F ATOM 37 C LIG 1 2.221 0.439 2.652 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 1.428 0.633 4.172 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 1.940 -0.597 1.762 0.00 0.00 +0.060 A ATOM 40 C LIG 1 2.813 -0.798 0.686 0.00 0.00 +0.068 A BRANCH 33 45 ATOM 41 N LIG 1 7.586 -0.090 -0.117 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 6.839 1.164 -0.363 0.00 0.00 +0.106 C ATOM 43 C LIG 1 5.525 0.977 -1.170 0.00 0.00 +0.086 C ATOM 44 C LIG 1 4.753 2.282 -1.373 0.00 0.00 +0.029 C ATOM 45 N LIG 1 4.704 -0.155 -0.660 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.492 -1.409 -0.478 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.998 -1.244 -0.806 0.00 0.00 +0.103 C BRANCH 41 49 ATOM 48 C LIG 1 9.558 0.181 -1.683 0.00 0.00 +0.020 C ATOM 49 C LIG 1 9.035 0.039 -0.256 0.00 0.00 +0.081 C ENDBRANCH 41 49 ENDBRANCH 33 45 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 8