REMARK Name = BDB041793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.725 -1.224 -0.678 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.885 -2.209 -0.133 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.068 -2.014 0.968 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.708 -3.323 1.375 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.200 -4.246 0.538 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -0.948 -3.772 2.569 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.893 -0.643 1.542 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.121 0.378 0.400 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.733 -3.542 -0.495 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.499 0.102 -0.251 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.316 1.010 -0.425 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.526 -0.563 2.194 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.661 -0.441 1.449 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.912 -0.317 2.072 0.00 0.00 +0.034 A ATOM 15 C LIG 1 1.980 -0.353 3.463 0.00 0.00 +0.023 A ATOM 16 C LIG 1 0.814 -0.481 4.221 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.428 -0.573 3.595 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.026 -0.127 1.227 0.00 0.00 -0.282 N ATOM 19 H LIG 1 2.796 -0.045 0.247 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.349 -0.019 1.595 0.00 0.00 +0.245 C ATOM 21 O LIG 1 4.803 -0.148 2.727 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 5.267 0.289 0.472 0.00 0.00 +0.026 C ATOM 23 C LIG 1 4.884 0.662 -0.915 0.00 0.00 +0.125 C ATOM 24 N LIG 1 6.156 0.681 -1.677 0.00 0.00 -0.287 NA ATOM 25 C LIG 1 7.242 0.721 -0.672 0.00 0.00 +0.113 C ATOM 26 C LIG 1 6.597 0.325 0.606 0.00 0.00 -0.002 C BRANCH 24 27 ATOM 27 C LIG 1 6.222 1.857 -2.560 0.00 0.00 +0.108 C ATOM 28 C LIG 1 7.351 1.694 -3.593 0.00 0.00 +0.181 C ATOM 29 O LIG 1 6.421 1.931 -4.685 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 5.309 1.675 -3.784 0.00 0.00 +0.181 C ENDBRANCH 24 27 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 31 ATOM 31 C LIG 1 -2.902 -4.178 -1.757 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -2.985 -5.577 -1.817 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -3.121 -6.221 -3.048 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.156 -5.476 -4.225 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.042 -4.088 -4.176 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.907 -3.437 -2.947 0.00 0.00 +0.028 A ENDBRANCH 9 31 BRANCH 8 37 ATOM 37 N LIG 1 -2.050 1.764 0.854 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -2.889 2.192 1.243 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.064 2.632 0.410 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -0.110 2.262 -0.270 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.262 4.074 0.822 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -2.353 4.339 1.578 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -2.532 5.635 1.946 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -1.639 6.629 1.574 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -0.567 6.243 0.801 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -0.353 4.977 0.411 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -3.719 6.005 2.823 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -4.714 5.075 2.828 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -4.306 7.177 2.441 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -3.361 6.183 4.128 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 8 37 BRANCH 1 52 ATOM 51 C LIG 1 -6.116 -1.692 -0.207 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -5.036 -1.518 -1.268 0.00 0.00 +0.112 C ENDBRANCH 1 52 TORSDOF 9