REMARK Name = BDB034735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.089 1.081 -0.173 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.696 1.227 -0.075 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.228 1.697 -1.302 0.00 0.00 +0.070 A ATOM 4 C LIG 1 0.107 1.944 -1.522 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.987 1.701 -0.460 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.538 1.213 0.792 0.00 0.00 +0.034 A ATOM 7 N LIG 1 -2.327 1.859 -2.152 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -2.273 2.366 -3.492 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -0.839 0.993 0.984 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -3.504 1.508 -1.460 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -4.649 1.584 -1.874 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 1.418 1.001 1.875 0.00 0.00 -0.298 N ATOM 13 H LIG 1 0.963 0.641 2.708 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 2.791 0.642 1.868 0.00 0.00 +0.147 A ATOM 15 C LIG 1 3.502 0.668 3.066 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 2.779 1.063 4.576 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 4.836 0.337 2.998 0.00 0.00 +0.138 A ATOM 18 N LIG 1 5.461 -0.001 1.855 0.00 0.00 -0.217 NA ATOM 19 C LIG 1 4.710 -0.003 0.734 0.00 0.00 +0.253 A ATOM 20 N LIG 1 3.393 0.313 0.706 0.00 0.00 -0.194 NA BRANCH 19 21 ATOM 21 N LIG 1 5.332 -0.360 -0.513 0.00 0.00 -0.205 N ATOM 22 N LIG 1 6.651 -0.690 -0.610 0.00 0.00 -0.160 NA ATOM 23 C LIG 1 6.857 -0.958 -1.915 0.00 0.00 +0.166 A ATOM 24 C LIG 1 5.660 -0.799 -2.659 0.00 0.00 +0.054 A ATOM 25 C LIG 1 4.710 -0.421 -1.744 0.00 0.00 +0.118 A BRANCH 23 26 ATOM 26 C LIG 1 8.203 -1.368 -2.457 0.00 0.00 +0.436 C ATOM 27 F LIG 1 9.157 -0.422 -2.251 0.00 0.00 -0.164 F ATOM 28 F LIG 1 8.656 -2.524 -1.905 0.00 0.00 -0.164 F ATOM 29 F LIG 1 8.158 -1.579 -3.803 0.00 0.00 -0.164 F ENDBRANCH 23 26 ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 1 30 ATOM 30 C LIG 1 -3.989 0.625 0.862 0.00 0.00 +0.176 C BRANCH 30 31 ATOM 31 C LIG 1 -4.396 -0.866 0.780 0.00 0.00 +0.148 C ATOM 32 O LIG 1 -4.971 -1.160 -0.518 0.00 0.00 -0.440 OA ATOM 33 C LIG 1 -4.541 -2.389 -0.922 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -4.885 -2.958 -1.942 0.00 0.00 -0.226 OA ATOM 35 N LIG 1 -3.637 -2.884 -0.021 0.00 0.00 -0.277 N ATOM 36 H LIG 1 -3.058 -3.654 -0.330 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 -3.221 -1.837 0.849 0.00 0.00 +0.157 C BRANCH 31 39 ATOM 38 C LIG 1 -5.133 -0.930 3.274 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -5.498 -1.196 1.820 0.00 0.00 +0.048 C ENDBRANCH 31 39 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 7