REMARK Name = BDB030471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.272 -0.782 -1.452 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.027 0.086 -2.232 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.845 0.237 -3.439 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 2.099 0.863 -1.527 0.00 0.00 +0.036 A ATOM 5 C LIG 1 2.845 1.832 -2.400 0.00 0.00 +0.051 C ATOM 6 C LIG 1 2.315 0.687 -0.202 0.00 0.00 +0.053 A ATOM 7 C LIG 1 1.440 -0.224 0.546 0.00 0.00 +0.074 A ATOM 8 C LIG 1 0.468 -0.900 -0.086 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 1.562 -0.363 2.030 0.00 0.00 +0.245 C ATOM 10 O LIG 1 1.885 0.581 2.745 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 1.362 -1.603 2.555 0.00 0.00 -0.325 N ATOM 12 H LIG 1 1.252 -2.439 2.000 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.504 -1.708 3.551 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 3.297 1.382 0.504 0.00 0.00 -0.311 N ATOM 15 H LIG 1 3.011 1.562 1.481 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 4.677 1.026 0.521 0.00 0.00 +0.067 A ATOM 17 C LIG 1 5.520 1.639 1.466 0.00 0.00 +0.145 A ATOM 18 F LIG 1 4.995 2.484 2.366 0.00 0.00 -0.204 F ATOM 19 C LIG 1 6.889 1.392 1.508 0.00 0.00 +0.054 A ATOM 20 C LIG 1 7.448 0.526 0.575 0.00 0.00 +0.016 A ATOM 21 I LIG 1 9.489 0.140 0.614 0.00 0.00 -0.044 I ATOM 22 C LIG 1 6.645 -0.081 -0.391 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.268 0.176 -0.422 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.805 -1.543 -2.089 0.00 0.00 +0.163 C BRANCH 24 28 ATOM 25 C LIG 1 -4.285 -0.989 -0.709 0.00 0.00 +0.174 A ATOM 26 C LIG 1 -3.062 -1.595 -0.979 0.00 0.00 +0.169 A ATOM 27 F LIG 1 -2.752 -2.776 -0.423 0.00 0.00 -0.201 F ATOM 28 C LIG 1 -2.160 -0.949 -1.818 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -2.539 0.284 -2.362 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.779 0.814 -2.026 0.00 0.00 +0.113 A ATOM 31 N LIG 1 -4.660 0.209 -1.198 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 -5.188 -1.548 0.229 0.00 0.00 -0.202 N ATOM 33 H LIG 1 -5.162 -2.566 0.266 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 -4.989 -0.957 1.790 0.00 0.00 +0.044 S ATOM 35 O LIG 1 -5.620 -1.936 2.651 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -3.598 -0.607 1.992 0.00 0.00 -0.155 OA BRANCH 34 38 ATOM 37 C LIG 1 -7.424 0.285 1.386 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -5.989 0.529 1.806 0.00 0.00 +0.185 C ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8