REMARK Name = BDB025931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 -0.573 0.100 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.026 0.693 0.202 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.417 0.813 0.097 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.233 -0.314 -0.114 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.594 -1.560 -0.206 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.302 -2.682 -0.408 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.209 -1.696 -0.104 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.854 -3.448 2.083 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.377 -2.681 0.842 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.532 -2.244 0.013 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.169 -3.366 -0.680 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.162 -1.175 -0.956 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.890 0.110 -0.540 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.636 -0.932 -1.106 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.005 -0.645 0.201 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.495 -1.489 1.318 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.699 -0.182 -0.216 0.00 0.00 -0.023 C ATOM 18 C LIG 1 4.632 -1.369 -0.216 0.00 0.00 +0.143 C ATOM 19 N LIG 1 5.934 -0.730 -0.159 0.00 0.00 -0.292 N ATOM 20 C LIG 1 5.879 0.691 -0.414 0.00 0.00 +0.136 C ATOM 21 C LIG 1 4.409 0.955 -0.334 0.00 0.00 -0.002 C BRANCH 19 22 ATOM 22 C LIG 1 7.060 -1.439 -0.472 0.00 0.00 +0.218 A ATOM 23 N LIG 1 6.990 -2.781 -0.508 0.00 0.00 -0.223 NA ATOM 24 C LIG 1 8.116 -3.459 -0.796 0.00 0.00 +0.116 A ATOM 25 C LIG 1 9.319 -2.855 -1.052 0.00 0.00 +0.039 A ATOM 26 C LIG 1 9.302 -1.486 -0.993 0.00 0.00 +0.116 A ATOM 27 N LIG 1 8.201 -0.766 -0.709 0.00 0.00 -0.223 NA ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -0.851 1.775 0.419 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -1.821 1.466 0.472 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.546 3.102 0.582 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.558 3.627 0.583 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.760 3.931 0.820 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -2.724 4.271 -0.220 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.792 5.029 0.098 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -3.990 5.517 1.486 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -4.963 6.196 1.786 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.019 5.157 2.387 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.144 5.503 3.332 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -1.926 4.389 2.071 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.478 3.791 -1.616 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -2.602 2.443 -1.708 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.367 4.312 -2.503 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.245 4.116 -2.072 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6