REMARK Name = BDB013345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.508 1.025 0.643 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.049 -0.011 -0.285 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.404 -0.646 0.144 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.435 -0.865 1.656 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.176 0.440 2.420 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.172 0.116 3.929 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.799 0.970 2.012 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.023 1.410 2.863 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.166 0.496 -1.725 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.433 -0.124 -2.752 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.533 0.323 -4.072 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.374 1.387 -4.380 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.500 1.937 -6.005 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.117 2.009 -3.381 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.015 1.563 -2.060 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.722 -1.954 -0.579 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.846 -3.052 -0.554 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.170 -4.229 -1.231 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.082 -5.562 -1.190 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.367 -4.335 -1.935 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.248 -3.256 -1.960 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.929 -2.075 -1.286 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.820 1.604 0.282 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 0.835 3.094 0.617 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.241 4.122 -0.414 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.186 4.048 0.040 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.013 0.864 0.973 0.00 0.00 +0.137 C BRANCH 27 28 ATOM 28 N LIG 1 3.182 0.675 0.090 0.00 0.00 -0.119 NA BRANCH 28 29 ATOM 29 S LIG 1 3.365 -0.712 -0.797 0.00 0.00 +0.041 S ATOM 30 O LIG 1 4.006 -0.395 -2.053 0.00 0.00 -0.157 OA ATOM 31 O LIG 1 2.082 -1.389 -0.795 0.00 0.00 -0.157 OA BRANCH 29 33 ATOM 32 C LIG 1 3.916 -2.045 1.575 0.00 0.00 +0.036 C ATOM 33 C LIG 1 4.520 -1.744 0.197 0.00 0.00 +0.096 C ATOM 34 C LIG 1 5.873 -1.046 0.369 0.00 0.00 +0.036 C ATOM 35 C LIG 1 4.730 -3.067 -0.561 0.00 0.00 +0.036 C ENDBRANCH 29 33 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 3.883 1.862 -0.326 0.00 0.00 +0.435 C ATOM 37 F LIG 1 5.199 1.609 -0.506 0.00 0.00 -0.189 F ATOM 38 F LIG 1 3.388 2.317 -1.497 0.00 0.00 -0.189 F ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -3.182 1.577 2.139 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -4.618 1.176 2.313 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -5.313 0.628 1.474 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -5.102 1.464 3.533 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -6.032 1.151 3.512 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12