REMARK Name = BDB030936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.845 0.629 0.156 0.00 0.00 +0.047 A ATOM 2 C LIG 1 -3.922 -0.737 -0.225 0.00 0.00 +0.065 A ATOM 3 C LIG 1 -2.705 -1.365 -0.589 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -1.467 -0.727 -0.553 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.481 -1.669 -0.981 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.135 -2.854 -1.245 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.420 0.614 -0.139 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.472 -2.654 -1.029 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -3.197 -3.345 -1.182 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.606 1.275 0.203 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.958 -1.498 -1.089 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.645 -1.641 -2.272 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.002 -1.443 -2.165 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.629 -1.124 -1.016 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 2.877 -0.999 0.079 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.554 -1.167 0.080 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.020 -1.977 -3.573 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.616 -3.276 -3.651 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.874 -1.809 -4.626 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.067 -1.218 -3.877 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.430 -0.678 1.301 0.00 0.00 -0.309 N ATOM 22 H LIG 1 2.648 -0.422 1.896 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.578 0.220 1.385 0.00 0.00 +0.087 C ATOM 24 C LIG 1 4.413 1.544 0.601 0.00 0.00 +0.103 C ATOM 25 N LIG 1 5.562 2.451 0.772 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 5.636 2.713 1.756 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 6.803 1.788 0.360 0.00 0.00 +0.081 C ATOM 28 C LIG 1 7.064 0.508 1.156 0.00 0.00 +0.017 C ATOM 29 C LIG 1 5.899 -0.475 1.036 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -5.220 2.591 0.909 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -5.043 1.312 0.465 0.00 0.00 -0.251 N ATOM 32 H LIG 1 -5.923 0.838 0.292 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -4.370 3.421 1.190 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -6.901 4.125 1.464 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -6.559 2.815 1.009 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -5.216 -1.518 -0.178 0.00 0.00 +0.275 C ATOM 37 F LIG 1 -5.236 -2.547 -1.081 0.00 0.00 -0.200 F ATOM 38 F LIG 1 -6.311 -0.758 -0.480 0.00 0.00 -0.200 F ATOM 39 C LIG 1 -5.442 -2.124 1.200 0.00 0.00 +0.091 C ENDBRANCH 2 36 TORSDOF 7