REMARK Name = BDB061745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.219 0.462 -0.358 0.00 0.00 -0.046 A ATOM 2 C LIG 1 -0.563 -0.893 -0.298 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.896 -1.277 -0.128 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.909 -0.318 -0.006 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.565 1.033 -0.068 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -1.231 1.420 -0.239 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.227 -0.790 0.155 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -4.338 -1.791 0.192 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -5.366 -0.048 0.434 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -6.483 -0.865 0.409 0.00 0.00 -0.266 N ATOM 11 H LIG 1 -6.386 -1.775 -0.021 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -5.386 1.152 0.672 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -7.822 -0.529 0.716 0.00 0.00 +0.078 A ATOM 14 C LIG 1 -8.802 -1.507 0.431 0.00 0.00 +0.141 A ATOM 15 C LIG 1 -10.146 -1.247 0.715 0.00 0.00 +0.049 A ATOM 16 C LIG 1 -10.516 -0.026 1.282 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -9.546 0.932 1.567 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -10.017 2.429 2.274 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -8.202 0.687 1.289 0.00 0.00 +0.047 A BRANCH 14 20 ATOM 20 O LIG 1 -8.327 -2.674 -0.123 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -9.288 -3.667 -0.463 0.00 0.00 +0.277 C ENDBRANCH 14 20 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 1.223 0.878 -0.517 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 1.935 0.972 0.837 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 N LIG 1 3.325 1.416 0.686 0.00 0.00 -0.328 N ATOM 25 H LIG 1 3.660 1.851 1.543 0.00 0.00 +0.147 HD BRANCH 24 35 ATOM 26 C LIG 1 8.345 1.331 -0.281 0.00 0.00 +0.158 A ATOM 27 C LIG 1 7.468 2.355 0.068 0.00 0.00 +0.166 A ATOM 28 F LIG 1 7.916 3.610 0.220 0.00 0.00 -0.202 F ATOM 29 C LIG 1 6.116 2.104 0.268 0.00 0.00 +0.055 A ATOM 30 C LIG 1 5.608 0.794 0.120 0.00 0.00 +0.043 A ATOM 31 C LIG 1 6.479 -0.241 -0.249 0.00 0.00 +0.080 A ATOM 32 N LIG 1 6.065 -1.497 -0.430 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 4.760 -1.728 -0.253 0.00 0.00 +0.223 A ATOM 34 N LIG 1 3.836 -0.830 0.103 0.00 0.00 -0.220 NA ATOM 35 C LIG 1 4.260 0.428 0.303 0.00 0.00 +0.130 A ATOM 36 C LIG 1 7.830 0.042 -0.440 0.00 0.00 +0.077 A BRANCH 26 37 ATOM 37 O LIG 1 9.649 1.704 -0.453 0.00 0.00 -0.489 OA BRANCH 37 39 ATOM 38 C LIG 1 10.771 0.438 -2.191 0.00 0.00 +0.048 C ATOM 39 C LIG 1 10.636 0.705 -0.702 0.00 0.00 +0.226 C ENDBRANCH 37 39 ENDBRANCH 26 37 ENDBRANCH 24 35 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9