REMARK Name = BDB061347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.897 -1.086 -0.035 0.00 0.00 +0.035 A ATOM 2 C LIG 1 5.606 0.148 0.553 0.00 0.00 +0.027 A ATOM 3 C LIG 1 4.339 0.689 0.381 0.00 0.00 -0.038 A ATOM 4 C LIG 1 3.838 2.007 0.887 0.00 0.00 +0.040 C ATOM 5 C LIG 1 2.317 1.845 0.736 0.00 0.00 +0.067 C ATOM 6 C LIG 1 2.108 0.860 -0.426 0.00 0.00 +0.216 C ATOM 7 C LIG 1 0.809 0.107 -0.326 0.00 0.00 +0.273 C ATOM 8 O LIG 1 0.467 -0.676 0.547 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 0.084 0.465 -1.415 0.00 0.00 -0.195 N ATOM 10 C LIG 1 0.773 1.331 -2.186 0.00 0.00 +0.411 C ATOM 11 O LIG 1 0.374 1.842 -3.221 0.00 0.00 -0.226 OA ATOM 12 O LIG 1 2.014 1.554 -1.670 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 3.362 0.036 -0.378 0.00 0.00 +0.008 A ATOM 14 C LIG 1 3.639 -1.179 -0.982 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.910 -1.737 -0.803 0.00 0.00 +0.024 A ENDROOT BRANCH 1 20 ATOM 16 C LIG 1 10.540 -1.929 1.318 0.00 0.00 +0.129 C ATOM 17 N LIG 1 9.302 -2.178 0.620 0.00 0.00 -0.302 N ATOM 18 H LIG 1 9.388 -2.478 -0.339 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 8.212 -1.361 0.870 0.00 0.00 +0.304 C ATOM 20 N LIG 1 7.149 -1.724 0.072 0.00 0.00 -0.269 N ATOM 21 H LIG 1 7.235 -2.627 -0.367 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 8.239 -0.466 1.704 0.00 0.00 -0.253 OA ENDBRANCH 1 20 BRANCH 9 23 ATOM 23 C LIG 1 -1.294 0.097 -1.642 0.00 0.00 +0.215 C BRANCH 23 24 ATOM 24 C LIG 1 -2.202 1.141 -0.977 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -3.565 1.080 -1.233 0.00 0.00 -0.281 N ATOM 26 C LIG 1 -4.473 2.011 -0.506 0.00 0.00 +0.218 C ATOM 27 C LIG 1 -4.631 1.600 0.967 0.00 0.00 +0.260 C ATOM 28 O LIG 1 -4.499 0.189 1.218 0.00 0.00 -0.489 OA ATOM 29 C LIG 1 -5.313 -0.592 0.469 0.00 0.00 +0.135 A ATOM 30 C LIG 1 -5.173 -0.735 -0.898 0.00 0.00 +0.049 A ATOM 31 S LIG 1 -6.318 -1.849 -1.512 0.00 0.00 -0.093 S ATOM 32 C LIG 1 -6.966 -2.158 0.041 0.00 0.00 -0.006 A ATOM 33 C LIG 1 -8.082 -3.143 0.181 0.00 0.00 +0.052 C ATOM 34 C LIG 1 -6.319 -1.437 1.032 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.632 -1.522 2.491 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -4.225 -0.070 -1.856 0.00 0.00 +0.154 C ATOM 37 O LIG 1 -1.735 2.009 -0.237 0.00 0.00 -0.274 OA BRANCH 26 38 ATOM 38 C LIG 1 -4.216 3.523 -0.616 0.00 0.00 +0.411 C ATOM 39 F LIG 1 -5.351 4.192 -0.272 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -3.242 3.993 0.182 0.00 0.00 -0.168 F ATOM 41 F LIG 1 -3.935 3.877 -1.891 0.00 0.00 -0.168 F ENDBRANCH 26 38 ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 4