REMARK Name = BDB040982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.353 -1.356 0.752 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.096 -0.183 0.556 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.560 1.014 0.125 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.669 1.810 -0.231 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.820 1.166 -0.010 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.677 3.166 -0.834 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.095 1.254 0.042 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.643 0.197 0.893 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.466 0.041 0.674 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.052 -1.228 0.721 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.800 -2.208 0.637 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.271 1.300 -1.437 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.907 2.454 -1.936 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.284 2.545 -3.277 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.034 1.480 -4.130 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.397 1.565 -5.417 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.416 0.326 -3.667 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.038 0.234 -2.325 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.435 -0.597 1.498 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.798 -0.433 1.208 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.765 -1.026 2.022 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.380 -1.764 3.139 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.029 -1.902 3.453 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.056 -1.314 2.641 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.086 0.158 0.673 0.00 0.00 -0.298 N ATOM 26 H LIG 1 2.508 -0.720 0.366 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.923 1.207 0.964 0.00 0.00 +0.263 C ATOM 28 O LIG 1 2.530 2.284 1.397 0.00 0.00 -0.269 OA BRANCH 27 29 ATOM 29 C LIG 1 4.375 0.939 0.706 0.00 0.00 +0.126 A ATOM 30 N LIG 1 4.686 -0.298 0.228 0.00 0.00 -0.238 NA ATOM 31 C LIG 1 5.999 -0.564 -0.026 0.00 0.00 +0.144 A ATOM 32 C LIG 1 6.999 0.386 0.207 0.00 0.00 +0.032 A ATOM 33 C LIG 1 6.651 1.642 0.700 0.00 0.00 +0.004 A ATOM 34 C LIG 1 5.315 1.929 0.954 0.00 0.00 +0.033 A BRANCH 31 35 ATOM 35 C LIG 1 6.401 -1.939 -0.547 0.00 0.00 +0.434 C ATOM 36 F LIG 1 7.345 -1.870 -1.532 0.00 0.00 -0.164 F ATOM 37 F LIG 1 5.371 -2.657 -1.075 0.00 0.00 -0.164 F ATOM 38 F LIG 1 6.949 -2.723 0.426 0.00 0.00 -0.164 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 40 ATOM 39 C LIG 1 -1.895 -3.123 -0.909 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -1.896 -2.705 0.557 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 6