REMARK Name = BDB058390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.035 0.292 -1.806 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.943 0.558 -0.640 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.185 -0.010 -0.766 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.433 -0.539 -1.609 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.650 1.266 0.324 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.227 0.147 0.256 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 C LIG 1 4.572 -0.260 -0.396 0.00 0.00 +0.238 C ATOM 8 N LIG 1 5.689 0.140 0.314 0.00 0.00 -0.284 N ATOM 9 H LIG 1 5.531 0.637 1.187 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.583 -0.902 -1.446 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 7.042 -0.097 -0.001 0.00 0.00 +0.034 A ATOM 12 C LIG 1 7.995 0.311 0.937 0.00 0.00 +0.027 A ATOM 13 C LIG 1 9.357 0.100 0.706 0.00 0.00 +0.048 A ATOM 14 C LIG 1 9.794 -0.511 -0.471 0.00 0.00 +0.130 A ATOM 15 C LIG 1 8.849 -0.908 -1.413 0.00 0.00 +0.048 A ATOM 16 C LIG 1 7.481 -0.706 -1.177 0.00 0.00 +0.027 A BRANCH 14 17 ATOM 17 O LIG 1 11.147 -0.662 -0.559 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 11.675 -1.202 -1.758 0.00 0.00 +0.575 C ATOM 19 F LIG 1 11.375 -0.422 -2.817 0.00 0.00 -0.133 F ATOM 20 F LIG 1 11.220 -2.454 -1.975 0.00 0.00 -0.133 F ATOM 21 F LIG 1 13.021 -1.260 -1.649 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 2.930 -0.716 1.493 0.00 0.00 +0.111 C BRANCH 22 23 ATOM 23 C LIG 1 3.554 -0.216 2.745 0.00 0.00 +0.177 A ATOM 24 N LIG 1 3.242 -0.683 3.962 0.00 0.00 -0.138 NA ATOM 25 N LIG 1 4.070 0.057 4.717 0.00 0.00 -0.176 N ATOM 26 H LIG 1 4.099 -0.021 5.730 0.00 0.00 +0.214 HD ATOM 27 N LIG 1 4.864 0.905 4.046 0.00 0.00 -0.049 NA ATOM 28 N LIG 1 4.530 0.746 2.776 0.00 0.00 -0.113 NA ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 -1.398 0.521 -1.308 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.616 1.471 -1.024 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.078 -0.490 -0.664 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -1.645 -1.643 -0.602 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.438 -0.100 -0.049 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 -4.117 -1.354 0.275 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.556 -2.198 0.222 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.474 -1.431 0.423 0.00 0.00 +0.261 C ATOM 37 O LIG 1 -6.194 -0.437 0.373 0.00 0.00 -0.269 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.006 -2.758 0.630 0.00 0.00 +0.103 A ATOM 39 N LIG 1 -7.364 -2.975 0.735 0.00 0.00 -0.351 N ATOM 40 H LIG 1 -8.052 -2.235 0.677 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 -7.642 -4.309 0.913 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -6.420 -4.977 0.941 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -6.411 -6.374 1.118 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.631 -7.043 1.258 0.00 0.00 +0.042 A ATOM 45 C LIG 1 -8.842 -6.354 1.226 0.00 0.00 +0.022 A ATOM 46 CL LIG 1 -7.636 -8.752 1.473 0.00 0.00 -0.084 Cl ATOM 47 C LIG 1 -8.870 -4.966 1.054 0.00 0.00 +0.027 A ATOM 48 C LIG 1 -5.402 -3.997 0.765 0.00 0.00 +0.041 A ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 49 ATOM 49 C LIG 1 -3.272 0.783 1.200 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -3.206 2.262 0.889 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -4.316 2.919 0.336 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -4.267 4.286 0.015 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -3.081 5.013 0.262 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -3.031 6.378 -0.065 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -4.137 7.017 -0.626 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -5.307 6.301 -0.866 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -1.983 4.356 0.836 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -5.372 4.944 -0.547 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -2.048 2.998 1.153 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 33 49 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 60 ATOM 60 C LIG 1 0.269 1.235 -2.967 0.00 0.00 +0.152 C BRANCH 60 62 ATOM 61 O LIG 1 2.065 -0.292 -3.572 0.00 0.00 -0.251 OA ATOM 62 C LIG 1 1.405 0.708 -3.793 0.00 0.00 +0.307 C BRANCH 62 63 ATOM 63 O LIG 1 1.665 1.487 -4.859 0.00 0.00 -0.481 OA ATOM 64 H LIG 1 2.423 1.053 -5.305 0.00 0.00 +0.295 HD ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 1 60 TORSDOF 17