REMARK Name = BDB053865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.636 -2.518 0.882 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.747 -1.658 0.967 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -2.325 -1.434 2.034 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.181 -1.036 -0.363 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.303 0.033 -0.184 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -4.047 0.304 -1.519 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.285 -0.207 -2.736 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -3.068 -1.644 -2.659 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -2.421 -1.944 -3.387 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -2.629 -2.125 -1.344 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -2.740 1.357 0.368 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -1.747 2.067 -0.338 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.254 3.276 0.149 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -0.297 3.916 -0.539 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -1.727 3.802 1.341 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -1.237 4.959 1.809 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -2.706 3.130 2.059 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -3.211 1.918 1.573 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -4.335 -0.451 0.699 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -3.890 -0.780 1.509 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.920 -3.884 1.330 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -1.268 -4.971 0.345 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.037 -5.023 1.073 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.554 -1.978 1.560 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 1.833 1.325 0.537 0.00 0.00 -0.337 N ATOM 26 C LIG 1 1.980 0.675 -0.671 0.00 0.00 +0.053 A ATOM 27 C LIG 1 1.558 -0.647 -0.475 0.00 0.00 +0.040 A ATOM 28 C LIG 1 1.658 -1.546 -1.557 0.00 0.00 +0.133 A ATOM 29 C LIG 1 2.150 -1.120 -2.790 0.00 0.00 +0.039 A ATOM 30 C LIG 1 2.547 0.201 -2.964 0.00 0.00 +0.005 A ATOM 31 F LIG 1 1.282 -2.825 -1.420 0.00 0.00 -0.205 F ATOM 32 C LIG 1 1.088 -0.757 0.874 0.00 0.00 -0.002 A ATOM 33 C LIG 1 2.472 1.119 -1.912 0.00 0.00 +0.026 A ATOM 34 C LIG 1 1.258 0.486 1.454 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 2.252 2.688 0.836 0.00 0.00 +0.219 C BRANCH 35 38 ATOM 36 N LIG 1 4.631 2.154 0.791 0.00 0.00 -0.193 N ATOM 37 H LIG 1 4.417 1.321 0.249 0.00 0.00 +0.182 HD ATOM 38 C LIG 1 3.605 2.745 1.513 0.00 0.00 +0.255 C ATOM 39 O LIG 1 3.764 3.349 2.572 0.00 0.00 -0.272 OA BRANCH 36 41 ATOM 40 C LIG 1 6.739 3.054 1.049 0.00 0.00 +0.226 C ATOM 41 O LIG 1 5.845 2.049 1.518 0.00 0.00 -0.283 OA ENDBRANCH 36 41 ENDBRANCH 35 38 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 9