REMARK Name = BDB027417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.968 0.260 0.499 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.032 0.134 -0.479 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.055 1.010 -1.561 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.995 1.976 -1.721 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.934 2.107 -0.757 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -1.946 1.265 0.353 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.930 3.170 -0.989 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -3.537 3.888 0.059 0.00 0.00 +0.135 A ATOM 9 F LIG 1 -3.208 3.637 1.336 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.476 4.893 -0.175 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -4.824 5.203 -1.480 0.00 0.00 +0.161 A ATOM 12 F LIG 1 -5.725 6.168 -1.709 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.242 4.522 -2.540 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -4.577 4.825 -3.801 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -3.304 3.519 -2.304 0.00 0.00 +0.054 A ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 1.035 -0.819 -0.341 0.00 0.00 -0.326 N ATOM 17 C LIG 1 2.270 -0.399 0.349 0.00 0.00 +0.133 C ATOM 18 C LIG 1 3.464 -0.058 -0.608 0.00 0.00 +0.075 C ATOM 19 C LIG 1 3.612 -1.236 -1.609 0.00 0.00 +0.031 C ATOM 20 C LIG 1 2.311 -1.542 -2.353 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.167 -1.835 -1.388 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 4.745 0.133 0.235 0.00 0.00 +0.064 A ATOM 23 N LIG 1 5.812 -0.659 -0.034 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 6.934 -0.473 0.691 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 8.226 -1.525 0.287 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 7.074 0.473 1.687 0.00 0.00 +0.040 A ATOM 27 C LIG 1 5.985 1.290 1.955 0.00 0.00 +0.005 A ATOM 28 C LIG 1 4.810 1.124 1.223 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 3.214 1.163 -1.417 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 3.042 1.962 -0.813 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 4.054 1.371 -1.958 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 2 16 BRANCH 1 32 ATOM 32 C LIG 1 -1.023 -0.665 1.694 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -4.289 -4.146 0.834 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -3.772 -2.976 1.415 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -4.290 -2.089 2.340 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -3.341 -1.193 2.508 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -2.245 -1.450 1.725 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -2.490 -2.608 1.039 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -1.678 -3.257 0.189 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -2.275 -4.363 -0.297 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -3.508 -4.842 -0.023 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -5.557 -4.640 1.115 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -5.939 -4.292 1.987 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -5.629 -5.631 0.927 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 7