REMARK Name = BDB026123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.257 -0.571 -0.210 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.385 0.573 0.324 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.773 0.593 0.507 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.568 -0.516 0.163 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.916 -1.637 -0.367 0.00 0.00 +0.134 A ATOM 6 F LIG 1 2.616 -2.715 -0.754 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.532 -1.671 -0.551 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.151 -2.031 -3.266 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.952 -0.916 -2.582 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.099 -1.532 -1.865 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.351 -0.851 -2.207 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.904 -1.585 -0.391 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.689 -2.767 0.190 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.414 -1.720 0.025 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.654 -0.535 -0.415 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.040 0.016 -1.736 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 4.026 -0.496 0.363 0.00 0.00 +0.079 A ATOM 18 N LIG 1 4.556 -1.602 0.927 0.00 0.00 -0.214 NA ATOM 19 C LIG 1 5.880 -1.653 1.143 0.00 0.00 +0.218 A ATOM 20 N LIG 1 6.695 -0.632 0.830 0.00 0.00 -0.223 NA ATOM 21 C LIG 1 6.145 0.463 0.279 0.00 0.00 +0.116 A ATOM 22 C LIG 1 4.805 0.587 0.019 0.00 0.00 +0.048 A BRANCH 19 23 ATOM 23 N LIG 1 6.423 -2.796 1.736 0.00 0.00 -0.306 N ATOM 24 C LIG 1 5.594 -3.983 1.597 0.00 0.00 +0.132 C ATOM 25 C LIG 1 7.850 -2.963 1.515 0.00 0.00 +0.132 C ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 26 ATOM 26 N LIG 1 -0.463 1.644 0.676 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.445 1.414 0.536 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -0.117 2.882 1.152 0.00 0.00 +0.250 C ATOM 29 O LIG 1 1.003 3.328 1.356 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -1.310 3.726 1.430 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -1.982 4.514 0.405 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -3.059 5.250 0.745 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -3.558 5.261 2.144 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -4.542 5.915 2.459 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -2.850 4.493 3.035 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -3.181 4.512 3.994 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -1.749 3.744 2.698 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -1.441 4.484 -0.990 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -0.145 4.868 -1.058 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.132 5.304 -1.826 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.525 3.241 -1.530 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 6