REMARK Name = BDB062770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.700 2.791 -3.248 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.265 1.673 -2.507 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.529 1.083 -1.438 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.078 0.003 -0.731 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.339 -0.576 0.321 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.064 -0.119 0.682 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.447 0.975 -0.011 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.416 -0.514 -1.091 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.902 -1.605 -0.350 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -4.045 -2.374 -1.015 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.175 -1.481 0.411 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.424 -1.318 -0.485 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.351 -0.195 -1.513 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.337 -0.407 -2.504 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -6.639 -2.500 -1.139 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -7.528 -1.134 0.295 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.095 0.065 -2.099 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.266 1.563 -1.063 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.526 1.218 -2.870 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -4.198 1.725 -3.770 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.039 -0.387 1.451 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.726 -0.504 2.790 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.231 -0.627 2.705 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.594 -0.717 1.774 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.125 -1.553 2.109 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.980 -0.779 2.076 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.376 -1.274 3.310 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.276 -1.876 4.486 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.726 -1.279 3.551 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.644 -0.841 2.667 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.198 -0.372 1.491 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.891 -0.329 1.186 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 5.125 0.108 0.573 0.00 0.00 -0.297 N ATOM 34 C LIG 1 6.507 -0.340 0.792 0.00 0.00 +0.145 C ATOM 35 C LIG 1 7.395 -0.098 -0.439 0.00 0.00 +0.201 C ATOM 36 C LIG 1 7.002 1.244 -1.046 0.00 0.00 +0.277 C ATOM 37 F LIG 1 7.205 2.227 -0.123 0.00 0.00 -0.203 F ATOM 38 F LIG 1 7.834 1.552 -2.079 0.00 0.00 -0.203 F ATOM 39 C LIG 1 5.567 1.292 -1.534 0.00 0.00 +0.097 C ATOM 40 C LIG 1 4.666 0.304 -0.796 0.00 0.00 +0.114 C BRANCH 35 41 ATOM 41 O LIG 1 7.232 -1.168 -1.391 0.00 0.00 -0.384 OA ATOM 42 H LIG 1 7.556 -1.985 -0.972 0.00 0.00 +0.210 HD ENDBRANCH 35 41 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5