REMARK Name = BDB060406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.794 1.698 -0.018 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.378 1.177 -0.897 0.00 0.00 +0.235 C ATOM 3 O LIG 1 0.130 0.295 -1.891 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.970 0.969 -2.849 0.00 0.00 +0.175 C ATOM 5 C LIG 1 2.177 1.610 -2.127 0.00 0.00 +0.172 C ATOM 6 C LIG 1 2.171 1.315 -0.603 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.562 -0.041 -0.241 0.00 0.00 -0.243 N ATOM 8 N LIG 1 3.067 -0.881 -1.163 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.474 -1.972 -0.539 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 3.295 -1.794 0.807 0.00 0.00 +0.113 A ATOM 11 C LIG 1 2.703 -0.567 1.015 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 3.714 -2.764 1.803 0.00 0.00 +0.009 A ATOM 13 C LIG 1 3.694 -2.478 3.175 0.00 0.00 +0.051 A ATOM 14 C LIG 1 4.146 -3.426 4.095 0.00 0.00 +0.162 A ATOM 15 F LIG 1 4.139 -3.119 5.401 0.00 0.00 -0.202 F ATOM 16 C LIG 1 4.609 -4.663 3.673 0.00 0.00 +0.193 A ATOM 17 F LIG 1 5.074 -5.551 4.568 0.00 0.00 -0.199 F ATOM 18 C LIG 1 4.620 -4.958 2.320 0.00 0.00 +0.162 A ATOM 19 F LIG 1 5.079 -6.143 1.892 0.00 0.00 -0.202 F ATOM 20 C LIG 1 4.178 -4.021 1.386 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.507 0.572 -0.009 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -2.686 0.209 -0.692 0.00 0.00 -0.272 N ATOM 23 C LIG 1 -2.564 -0.558 -1.926 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -1.401 0.529 1.220 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.998 0.548 -0.187 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -4.149 1.342 0.966 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -5.437 1.698 1.416 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -6.594 1.291 0.752 0.00 0.00 +0.078 A ATOM 29 N LIG 1 -7.785 1.730 1.302 0.00 0.00 -0.247 NA ATOM 30 C LIG 1 -7.532 2.456 2.366 0.00 0.00 +0.157 A ATOM 31 C LIG 1 -6.448 0.511 -0.408 0.00 0.00 +0.031 A ATOM 32 S LIG 1 -5.882 2.655 2.780 0.00 0.00 -0.075 S ATOM 33 C LIG 1 -5.165 0.161 -0.864 0.00 0.00 +0.025 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 0.928 3.690 1.298 0.00 0.00 +0.194 C ATOM 35 O LIG 1 0.710 3.142 0.002 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 3.442 1.347 -2.741 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 3.711 0.436 -2.493 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 1.329 -0.021 -3.966 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 0.148 -0.362 -4.701 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 0.401 -1.081 -5.307 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8