REMARK Name = BDB043483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.818 0.367 -0.715 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 -0.730 -1.189 0.786 0.00 0.00 -0.274 OA ATOM 3 C LIG 1 -0.656 -0.529 -0.251 0.00 0.00 +0.234 C ATOM 4 N LIG 1 0.471 -0.482 -1.038 0.00 0.00 -0.304 N ATOM 5 H LIG 1 0.542 0.278 -1.709 0.00 0.00 +0.149 HD BRANCH 4 6 ATOM 6 C LIG 1 1.749 -1.046 -0.592 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 2.575 0.124 -0.045 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.313 1.292 -0.359 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 3.733 -0.232 0.873 0.00 0.00 +0.381 C ATOM 10 F LIG 1 3.728 -1.564 1.192 0.00 0.00 -0.187 F ATOM 11 F LIG 1 3.600 0.410 2.084 0.00 0.00 -0.187 F BRANCH 9 12 ATOM 12 C LIG 1 5.063 0.154 0.203 0.00 0.00 +0.290 C ATOM 13 N LIG 1 5.878 0.982 0.961 0.00 0.00 -0.309 N ATOM 14 H LIG 1 5.444 1.439 1.759 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 5.385 -0.259 -0.909 0.00 0.00 -0.269 OA BRANCH 13 16 ATOM 16 C LIG 1 7.067 1.592 0.384 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 C LIG 1 7.982 2.201 1.461 0.00 0.00 +0.103 C BRANCH 17 18 ATOM 18 N LIG 1 9.111 3.011 0.998 0.00 0.00 -0.297 NA ATOM 19 C LIG 1 10.148 2.249 0.285 0.00 0.00 +0.112 C ATOM 20 C LIG 1 11.160 3.201 -0.374 0.00 0.00 +0.175 C ATOM 21 O LIG 1 10.577 4.046 -1.376 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 9.167 4.237 -1.202 0.00 0.00 +0.175 C ATOM 23 C LIG 1 8.732 4.237 0.274 0.00 0.00 +0.112 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 2.481 -1.717 -1.758 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 1.739 -2.929 -2.375 0.00 0.00 -0.009 C ATOM 26 C LIG 1 2.507 -3.453 -3.610 0.00 0.00 +0.003 C ATOM 27 C LIG 1 3.104 -4.851 -3.435 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.747 -5.020 -2.066 0.00 0.00 +0.000 C ATOM 29 C LIG 1 2.775 -4.743 -0.915 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.485 -4.058 -1.365 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 4 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 N LIG 1 -3.082 -0.253 -0.329 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -3.066 -0.911 0.444 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -4.275 0.101 -0.912 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -4.348 0.964 -1.790 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -5.500 -0.694 -0.435 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -6.707 0.050 -0.871 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -6.554 0.629 -1.698 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -7.589 0.829 0.300 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -7.861 -0.111 1.359 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -8.634 1.568 -0.364 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.446 1.934 0.865 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -6.761 2.431 2.252 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -6.067 3.765 2.531 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -6.487 4.816 1.646 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -6.858 4.343 0.344 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -6.117 3.067 -0.064 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -5.471 -2.081 -1.094 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -6.442 -3.059 -0.475 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -7.748 -3.173 -0.971 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -8.647 -4.065 -0.387 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -8.254 -4.846 0.698 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.958 -4.741 1.197 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.054 -3.852 0.615 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 54 ATOM 54 C LIG 1 -1.631 1.794 -0.168 0.00 0.00 +0.086 C BRANCH 54 55 ATOM 55 C LIG 1 -1.846 1.982 1.305 0.00 0.00 +0.038 A ATOM 56 N LIG 1 -1.647 1.024 2.272 0.00 0.00 -0.348 N ATOM 57 H LIG 1 -1.347 0.066 2.125 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 -1.984 1.567 3.478 0.00 0.00 +0.196 A ATOM 59 N LIG 1 -2.339 2.824 3.356 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 -2.243 3.097 2.015 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 19