REMARK Name = BDB000869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.853 -0.520 2.065 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.031 0.184 2.355 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.067 1.571 2.174 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.967 2.282 1.713 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.223 1.596 1.444 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.301 2.402 1.014 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.161 3.725 0.790 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -0.028 4.261 1.084 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -1.095 3.603 1.547 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.264 0.185 1.612 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.264 -2.634 1.938 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.896 -1.877 2.254 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.567 1.796 0.771 0.00 0.00 -0.284 N ATOM 14 H LIG 1 2.780 1.097 1.482 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.631 2.394 0.179 0.00 0.00 +0.120 A ATOM 16 N LIG 1 3.539 3.545 -0.560 0.00 0.00 -0.264 N ATOM 17 H LIG 1 2.702 4.096 -0.713 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 4.706 3.933 -1.109 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.589 3.026 -0.664 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.958 2.044 0.145 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 7.024 3.150 -1.051 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.782 1.847 -0.871 0.00 0.00 +0.223 C ATOM 23 N LIG 1 7.705 1.010 -1.972 0.00 0.00 -0.283 N ATOM 24 H LIG 1 7.150 1.323 -2.766 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 8.367 1.597 0.182 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 8.258 -0.284 -2.109 0.00 0.00 +0.072 A ATOM 27 C LIG 1 8.003 -0.967 -3.305 0.00 0.00 +0.179 A ATOM 28 F LIG 1 7.267 -0.372 -4.258 0.00 0.00 -0.201 F ATOM 29 C LIG 1 8.499 -2.249 -3.517 0.00 0.00 +0.160 A ATOM 30 F LIG 1 8.242 -2.892 -4.668 0.00 0.00 -0.202 F ATOM 31 C LIG 1 9.260 -2.882 -2.542 0.00 0.00 +0.041 A ATOM 32 C LIG 1 9.527 -2.213 -1.346 0.00 0.00 +0.005 A ATOM 33 C LIG 1 9.030 -0.921 -1.131 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 -3.084 -0.567 2.809 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.345 0.070 2.985 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -5.389 -0.986 3.330 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -5.494 -2.169 2.349 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 N LIG 1 -5.955 -1.933 0.973 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -7.134 -1.077 0.865 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -7.689 -1.082 -0.560 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -6.615 -0.668 -1.576 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -5.385 -1.571 -1.405 0.00 0.00 +0.021 C ATOM 43 C LIG 1 -4.887 -1.565 0.043 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 -7.149 -0.697 -3.011 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 O LIG 1 -7.546 -2.008 -3.386 0.00 0.00 -0.395 OA ATOM 46 H LIG 1 -7.936 -1.941 -4.277 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13