REMARK Name = BDB006212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.675 -1.098 0.927 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -2.145 -0.799 -0.349 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.795 -0.602 -0.126 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.510 -0.289 -0.775 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.478 -0.583 0.336 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.827 -0.990 1.529 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.297 -1.298 2.612 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.578 -0.995 1.188 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.676 -1.365 1.827 0.00 0.00 -0.161 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 0.464 1.187 -1.163 0.00 0.00 -0.019 A ATOM 11 C LIG 1 0.551 1.620 -2.510 0.00 0.00 -0.044 A ATOM 12 C LIG 1 0.708 0.683 -3.681 0.00 0.00 +0.044 C ATOM 13 C LIG 1 0.543 3.000 -2.798 0.00 0.00 +0.023 A ATOM 14 C LIG 1 0.430 3.946 -1.782 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.410 5.621 -2.168 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.338 3.539 -0.460 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.361 2.177 -0.155 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 5 18 ATOM 18 C LIG 1 2.895 -0.490 0.169 0.00 0.00 +0.041 A ATOM 19 C LIG 1 3.778 -0.586 1.258 0.00 0.00 +0.047 A ATOM 20 C LIG 1 5.174 -0.494 1.106 0.00 0.00 +0.037 A ATOM 21 C LIG 1 5.705 -0.300 -0.165 0.00 0.00 +0.043 A ATOM 22 C LIG 1 4.847 -0.205 -1.255 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 5.494 0.026 -2.836 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 3.462 -0.301 -1.095 0.00 0.00 +0.043 A BRANCH 20 25 ATOM 25 N LIG 1 5.952 -0.609 2.278 0.00 0.00 -0.286 N ATOM 26 H LIG 1 5.438 -0.757 3.139 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 7.330 -0.540 2.386 0.00 0.00 +0.214 C ATOM 28 O LIG 1 8.129 -0.341 1.478 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 7.801 -0.710 3.808 0.00 0.00 +0.109 C ENDBRANCH 20 25 ENDBRANCH 5 18 BRANCH 1 31 ATOM 30 C LIG 1 -5.047 -0.369 0.919 0.00 0.00 +0.145 A ATOM 31 C LIG 1 -4.022 -1.207 1.371 0.00 0.00 +0.107 A ATOM 32 C LIG 1 -4.319 -2.170 2.352 0.00 0.00 +0.031 A ATOM 33 C LIG 1 -5.630 -2.350 2.798 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.656 -1.562 2.282 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.364 -0.570 1.347 0.00 0.00 +0.048 A BRANCH 30 37 ATOM 36 C LIG 1 -4.512 1.862 0.857 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -4.825 0.697 0.089 0.00 0.00 -0.493 OA ENDBRANCH 30 37 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -2.945 -0.872 -1.625 0.00 0.00 +0.032 C ATOM 39 C LIG 1 -2.939 0.441 -2.404 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -2.443 -2.021 -2.507 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6