REMARK Name = BDB059544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.844 -1.195 0.004 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.603 -0.590 -1.210 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.579 -0.951 -2.008 0.00 0.00 +0.162 C ATOM 4 C LIG 1 0.192 -0.526 -3.423 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.637 0.729 -3.189 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.383 0.434 -1.893 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.029 -2.030 0.426 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.842 -0.213 -1.493 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.260 -0.645 -0.251 0.00 0.00 -0.307 N ATOM 10 H LIG 1 1.610 -1.256 0.245 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.414 0.658 -2.143 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.270 0.002 0.552 0.00 0.00 +0.104 C ATOM 13 C LIG 1 4.637 0.102 -0.064 0.00 0.00 -0.020 A ATOM 14 C LIG 1 5.242 1.315 0.291 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.529 1.605 -0.126 0.00 0.00 +0.162 A ATOM 16 C LIG 1 7.204 0.694 -0.940 0.00 0.00 +0.049 A ATOM 17 C LIG 1 6.599 -0.524 -1.286 0.00 0.00 +0.004 A ATOM 18 C LIG 1 4.334 2.128 1.163 0.00 0.00 +0.041 C ATOM 19 C LIG 1 5.312 -0.831 -0.840 0.00 0.00 +0.006 A ATOM 20 C LIG 1 2.971 1.472 0.897 0.00 0.00 +0.032 C BRANCH 15 21 ATOM 21 O LIG 1 7.109 2.794 0.203 0.00 0.00 -0.321 OA BRANCH 21 22 ATOM 22 S LIG 1 8.125 2.814 1.481 0.00 0.00 +0.292 S ATOM 23 F LIG 1 9.059 1.532 1.330 0.00 0.00 -0.027 F ATOM 24 O LIG 1 9.020 3.945 1.334 0.00 0.00 -0.103 OA ATOM 25 O LIG 1 7.374 2.603 2.704 0.00 0.00 -0.103 OA ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 C LIG 1 -2.163 -0.960 0.803 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -3.259 -2.026 0.525 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -3.724 -2.108 -0.933 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -4.927 -3.042 -1.111 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.023 -4.138 -0.052 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.648 -4.574 0.424 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -2.865 -3.422 1.058 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 -2.113 1.434 1.381 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -2.712 0.387 0.696 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.721 0.508 0.625 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -1.001 1.357 1.891 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -2.973 2.717 1.364 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -2.464 3.765 2.347 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -4.769 1.929 2.861 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -4.416 2.378 1.516 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -4.955 3.224 1.319 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 9