REMARK Name = BDB060404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.025 0.389 -1.736 0.00 0.00 +0.235 C ATOM 2 C LIG 1 0.385 1.006 -1.476 0.00 0.00 +0.183 C ATOM 3 C LIG 1 1.529 0.042 -1.849 0.00 0.00 +0.171 C ATOM 4 C LIG 1 1.248 -1.417 -1.483 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -0.091 -1.803 -2.109 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -1.098 -1.006 -1.483 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.826 0.460 -1.333 0.00 0.00 -0.243 N ATOM 8 N LIG 1 3.850 0.659 -2.183 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 4.902 1.021 -1.464 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.539 1.033 -0.141 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.212 0.679 -0.041 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.448 1.373 0.939 0.00 0.00 +0.009 A ATOM 13 C LIG 1 5.064 1.289 2.285 0.00 0.00 +0.051 A ATOM 14 C LIG 1 5.967 1.626 3.294 0.00 0.00 +0.162 A ATOM 15 F LIG 1 5.576 1.540 4.573 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.252 2.047 2.987 0.00 0.00 +0.193 A ATOM 17 F LIG 1 8.110 2.370 3.965 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.640 2.130 1.659 0.00 0.00 +0.162 A ATOM 19 F LIG 1 8.878 2.535 1.344 0.00 0.00 -0.202 F ATOM 20 C LIG 1 6.752 1.798 0.636 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 N LIG 1 -3.346 0.705 -0.653 0.00 0.00 -0.270 N ATOM 22 C LIG 1 -2.087 1.241 -0.947 0.00 0.00 +0.251 C ATOM 23 O LIG 1 -1.870 2.430 -0.681 0.00 0.00 -0.272 OA ATOM 24 C LIG 1 -4.459 1.644 -0.523 0.00 0.00 +0.138 C BRANCH 21 26 ATOM 25 C LIG 1 -3.217 -1.571 0.340 0.00 0.00 +0.110 A ATOM 26 C LIG 1 -3.672 -0.672 -0.644 0.00 0.00 +0.062 A ATOM 27 C LIG 1 -4.544 -1.138 -1.642 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -4.912 -2.482 -1.689 0.00 0.00 +0.043 A ATOM 29 CL LIG 1 -5.957 -3.036 -2.938 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -4.438 -3.377 -0.737 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -3.596 -2.923 0.279 0.00 0.00 +0.030 A BRANCH 25 32 ATOM 32 S LIG 1 -2.217 -1.070 1.731 0.00 0.00 -0.002 S ATOM 33 O LIG 1 -2.145 -2.196 2.647 0.00 0.00 -0.169 OA ATOM 34 O LIG 1 -0.982 -0.497 1.218 0.00 0.00 -0.169 OA BRANCH 32 36 ATOM 35 C LIG 1 -4.521 -0.207 2.980 0.00 0.00 +0.028 C ATOM 36 C LIG 1 -3.119 0.206 2.581 0.00 0.00 +0.168 C ENDBRANCH 32 36 ENDBRANCH 25 32 ENDBRANCH 21 26 ENDBRANCH 1 22 BRANCH 2 37 ATOM 37 O LIG 1 0.490 2.167 -2.333 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 1.077 3.299 -1.700 0.00 0.00 +0.194 C ENDBRANCH 2 37 BRANCH 4 39 ATOM 39 O LIG 1 1.194 -1.622 -0.063 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 0.369 -1.207 0.288 0.00 0.00 +0.210 HD ENDBRANCH 4 39 BRANCH 5 41 ATOM 41 C LIG 1 -0.433 -3.290 -1.898 0.00 0.00 +0.190 C BRANCH 41 42 ATOM 42 O LIG 1 -0.512 -3.665 -0.525 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 0.277 -3.302 -0.072 0.00 0.00 +0.210 HD ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10