REMARK Name = BDB003311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.954 1.828 1.051 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.907 1.422 0.290 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 1.112 0.391 -0.560 0.00 0.00 +0.134 A ATOM 4 C LIG 1 2.361 -0.285 -0.652 0.00 0.00 +0.023 A ATOM 5 C LIG 1 3.427 0.179 0.146 0.00 0.00 -0.011 A ATOM 6 C LIG 1 4.687 -0.451 0.082 0.00 0.00 +0.032 A ATOM 7 C LIG 1 4.928 -1.554 -0.749 0.00 0.00 +0.040 A ATOM 8 C LIG 1 3.859 -2.027 -1.518 0.00 0.00 +0.024 A ATOM 9 C LIG 1 2.603 -1.408 -1.472 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.214 1.257 1.007 0.00 0.00 +0.041 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 0.022 -0.005 -1.385 0.00 0.00 -0.284 N ATOM 12 C LIG 1 -1.308 -0.083 -0.903 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.400 0.445 -1.612 0.00 0.00 -0.025 A ATOM 14 C LIG 1 -3.703 0.298 -1.108 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -3.945 -0.350 0.112 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -2.864 -0.860 0.847 0.00 0.00 +0.027 A ATOM 17 C LIG 1 -2.200 1.167 -2.917 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -0.765 1.652 -3.053 0.00 0.00 +0.024 C ATOM 19 C LIG 1 -1.564 -0.723 0.323 0.00 0.00 +0.033 A ATOM 20 C LIG 1 0.179 0.495 -2.763 0.00 0.00 +0.113 C BRANCH 15 21 ATOM 21 C LIG 1 -5.313 -0.463 0.575 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.130 0.612 0.852 0.00 0.00 +0.116 A ATOM 23 N LIG 1 -7.322 0.086 1.258 0.00 0.00 -0.274 N ATOM 24 C LIG 1 -8.501 0.812 1.661 0.00 0.00 +0.172 C ATOM 25 N LIG 1 -7.338 -1.259 1.266 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 -6.116 -1.593 0.842 0.00 0.00 +0.142 A ENDBRANCH 15 21 BRANCH 16 27 ATOM 27 C LIG 1 -3.052 -1.562 2.168 0.00 0.00 +0.372 C ATOM 28 F LIG 1 -1.885 -1.738 2.857 0.00 0.00 -0.204 F ATOM 29 F LIG 1 -3.571 -2.813 2.019 0.00 0.00 -0.204 F ENDBRANCH 16 27 ENDBRANCH 3 11 BRANCH 7 30 ATOM 30 N LIG 1 6.194 -2.191 -0.805 0.00 0.00 -0.234 N ATOM 31 C LIG 1 7.393 -1.729 -0.274 0.00 0.00 +0.407 C ATOM 32 O LIG 1 7.609 -0.702 0.347 0.00 0.00 -0.226 OA ATOM 33 O LIG 1 8.403 -2.612 -0.570 0.00 0.00 -0.448 OA ATOM 34 C LIG 1 7.814 -3.792 -1.110 0.00 0.00 +0.253 C ATOM 35 C LIG 1 6.455 -3.358 -1.590 0.00 0.00 +0.158 C ENDBRANCH 7 30 BRANCH 1 39 ATOM 36 C LIG 1 -0.078 4.557 2.691 0.00 0.00 +0.128 C ATOM 37 N LIG 1 0.365 3.397 1.969 0.00 0.00 -0.313 N ATOM 38 H LIG 1 -0.241 2.946 1.286 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 1.678 2.975 1.975 0.00 0.00 +0.262 C ATOM 40 O LIG 1 2.562 3.481 2.656 0.00 0.00 -0.269 OA ENDBRANCH 1 39 TORSDOF 5