REMARK Name = BDB028980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.899 -4.007 -1.984 0.00 0.00 +0.153 C ATOM 2 N LIG 1 0.841 -2.603 -1.640 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -0.378 -2.102 -1.165 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -1.389 -2.785 -1.033 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.324 -0.690 -0.846 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -1.268 0.247 -0.343 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.610 1.466 -0.270 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.682 1.289 -0.703 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.863 -0.022 -1.056 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.034 -0.528 -1.514 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.963 -1.799 -1.786 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.653 0.080 0.059 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.640 0.948 -0.424 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.980 0.789 -0.043 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.334 -0.223 0.861 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.348 -1.096 1.334 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.733 -2.368 2.439 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.018 -0.947 0.935 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.969 1.724 -0.632 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.665 2.856 -0.981 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.244 1.249 -0.800 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.839 1.845 -1.366 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.389 0.251 -0.918 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.620 -0.373 1.318 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.115 0.451 1.146 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.684 2.335 -0.815 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 2.707 2.282 0.305 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.543 1.181 0.247 0.00 0.00 -0.281 N ATOM 29 H LIG 1 3.313 0.474 -0.459 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 2.772 3.178 1.143 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.602 0.851 1.122 0.00 0.00 +0.078 A ATOM 32 C LIG 1 5.248 -0.368 0.921 0.00 0.00 +0.199 A ATOM 33 F LIG 1 4.862 -1.186 -0.071 0.00 0.00 -0.199 F ATOM 34 C LIG 1 6.292 -0.722 1.761 0.00 0.00 +0.253 A ATOM 35 F LIG 1 6.909 -1.896 1.563 0.00 0.00 -0.181 F ATOM 36 N LIG 1 6.736 0.045 2.776 0.00 0.00 -0.188 NA ATOM 37 C LIG 1 6.095 1.218 2.949 0.00 0.00 +0.218 A ATOM 38 F LIG 1 6.516 2.004 3.949 0.00 0.00 -0.184 F ATOM 39 C LIG 1 5.041 1.663 2.164 0.00 0.00 +0.085 A ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6