REMARK Name = BDB030684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.038 -0.521 1.125 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.538 0.179 0.001 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.181 0.117 -0.327 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -0.295 -0.638 0.465 0.00 0.00 +0.104 A ATOM 5 C LIG 1 -0.796 -1.322 1.575 0.00 0.00 +0.151 A ATOM 6 F LIG 1 -0.009 -2.066 2.364 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -2.150 -1.270 1.902 0.00 0.00 +0.065 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.109 0.046 4.831 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.771 -0.717 3.542 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.983 -1.027 2.748 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.926 -1.900 3.447 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.650 -1.580 1.406 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -7.346 -0.699 0.362 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -5.130 -1.702 1.096 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.423 -0.443 1.405 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.750 0.138 2.730 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 N LIG 1 1.078 -0.690 0.116 0.00 0.00 -0.216 N ATOM 18 N LIG 1 1.543 -0.069 -1.000 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 2.848 -0.277 -1.095 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 3.236 -1.031 -0.020 0.00 0.00 +0.167 A ATOM 21 C LIG 1 2.128 -1.307 0.752 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 4.612 -1.437 0.221 0.00 0.00 +0.266 C ATOM 23 N LIG 1 5.479 -1.047 -0.775 0.00 0.00 -0.310 N ATOM 24 H LIG 1 5.100 -0.484 -1.530 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 4.957 -2.056 1.221 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 6.909 -1.262 -0.700 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 C LIG 1 7.595 -0.147 0.087 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 9.104 -0.374 0.233 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 N LIG 1 9.807 -0.469 -1.052 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 9.929 0.825 -1.758 0.00 0.00 +0.112 C ATOM 31 C LIG 1 11.342 1.431 -1.710 0.00 0.00 +0.175 C ATOM 32 O LIG 1 12.348 0.570 -2.254 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 12.051 -0.822 -2.079 0.00 0.00 +0.175 C ATOM 34 C LIG 1 11.137 -1.094 -0.877 0.00 0.00 +0.112 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 35 ATOM 35 N LIG 1 -3.500 0.909 -0.724 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -4.433 0.806 -0.324 0.00 0.00 +0.155 HD ATOM 37 C LIG 1 -3.316 1.713 -1.819 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -2.265 2.000 -2.375 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.597 2.297 -2.303 0.00 0.00 +0.065 A ATOM 40 C LIG 1 -5.595 1.538 -3.048 0.00 0.00 +0.073 A ATOM 41 C LIG 1 -6.730 2.153 -3.438 0.00 0.00 +0.083 A ATOM 42 C LIG 1 -6.966 3.583 -3.114 0.00 0.00 +0.249 A ATOM 43 O LIG 1 -8.001 4.145 -3.446 0.00 0.00 -0.268 OA ATOM 44 N LIG 1 -5.958 4.213 -2.428 0.00 0.00 -0.328 N ATOM 45 H LIG 1 -6.111 5.194 -2.220 0.00 0.00 +0.168 HD ATOM 46 C LIG 1 -4.797 3.596 -2.031 0.00 0.00 +0.099 A BRANCH 40 47 ATOM 47 C LIG 1 -5.308 0.107 -3.382 0.00 0.00 +0.418 C ATOM 48 F LIG 1 -6.261 -0.432 -4.188 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.277 -0.668 -2.268 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.127 -0.055 -4.021 0.00 0.00 -0.166 F ENDBRANCH 40 47 ENDBRANCH 37 39 ENDBRANCH 2 35 TORSDOF 10