REMARK Name = BDB027282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 -0.470 -1.053 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.685 -0.196 -1.352 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.641 -1.223 -1.209 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.263 -2.491 -0.775 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.970 -2.781 -0.515 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.063 -1.783 -0.653 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.223 -3.594 -0.560 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.550 -3.358 -0.152 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.430 -4.419 0.057 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.685 -4.156 0.448 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.016 -5.731 -0.135 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.868 -6.745 0.066 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.718 -5.999 -0.539 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.828 -4.938 -0.742 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.608 1.774 -0.243 0.00 0.00 +0.092 C ATOM 16 C LIG 1 1.688 0.523 -0.123 0.00 0.00 +0.134 C ATOM 17 N LIG 1 0.654 0.521 -1.183 0.00 0.00 -0.326 N ATOM 18 C LIG 1 1.164 0.624 -2.568 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.677 0.843 -2.622 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.118 1.971 -1.689 0.00 0.00 +0.033 C BRANCH 15 21 ATOM 21 N LIG 1 1.882 3.028 0.118 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 2.385 3.461 0.908 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 0.978 2.779 0.530 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 3.775 1.599 0.773 0.00 0.00 +0.157 C ATOM 25 O LIG 1 3.833 2.299 1.792 0.00 0.00 -0.295 OA BRANCH 24 26 ATOM 26 C LIG 1 4.828 0.522 0.513 0.00 0.00 +0.054 C ATOM 27 C LIG 1 6.201 1.181 0.416 0.00 0.00 +0.015 C BRANCH 26 29 ATOM 28 C LIG 1 5.571 -1.776 1.317 0.00 0.00 +0.004 C ATOM 29 C LIG 1 4.762 -0.528 1.631 0.00 0.00 +0.007 C ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 C LIG 1 -2.176 1.173 -1.756 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -2.379 2.037 -0.611 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -3.410 1.973 0.287 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -3.177 3.021 1.164 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.095 3.179 2.216 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -5.121 2.305 2.317 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -5.231 1.338 1.380 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -2.041 3.721 0.806 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -4.427 1.093 0.325 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -1.609 3.121 -0.284 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -3.991 4.184 3.170 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -3.061 4.584 3.235 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -4.473 3.954 4.029 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9