REMARK Name = BDB040012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.857 0.769 -2.397 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.074 -0.239 -3.013 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.709 -0.415 -2.707 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.147 0.454 -1.777 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.252 0.524 -1.257 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.219 1.645 -0.329 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.058 2.214 -0.267 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.493 3.150 0.378 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.912 1.451 -1.186 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.252 1.634 -1.474 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.373 2.075 0.384 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.599 1.396 0.243 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -3.787 1.779 0.914 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -3.682 2.889 1.772 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.482 3.578 1.934 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.340 3.174 1.243 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.192 0.956 0.742 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.448 1.855 0.530 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.521 1.500 -0.870 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.543 0.453 -0.685 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.242 -0.128 1.829 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.111 -0.887 1.669 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.431 -1.031 1.885 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -6.389 -2.369 2.198 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -5.240 -3.169 2.531 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.676 -2.812 2.162 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.472 -1.814 1.863 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.694 -0.697 1.703 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.884 -1.494 -3.355 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.364 -2.358 -2.441 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.577 -2.256 -4.243 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.181 -0.991 -4.036 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.321 0.939 -2.761 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 6.689 -1.121 -0.415 0.00 0.00 +0.160 C ATOM 35 C LIG 1 6.295 0.377 -0.545 0.00 0.00 +0.129 C ATOM 36 N LIG 1 6.345 0.213 -2.010 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 6.139 -1.237 -1.869 0.00 0.00 +0.129 C ATOM 38 F LIG 1 8.019 -1.379 -0.290 0.00 0.00 -0.237 F BRANCH 34 39 ATOM 39 C LIG 1 5.908 -1.924 0.618 0.00 0.00 +0.202 C BRANCH 39 41 ATOM 40 C LIG 1 7.300 -1.764 2.547 0.00 0.00 +0.194 C ATOM 41 O LIG 1 6.069 -1.391 1.939 0.00 0.00 -0.380 OA ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 9