REMARK Name = BDB034781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.246 2.020 3.748 0.00 0.00 +0.154 C ATOM 2 N LIG 1 2.586 1.105 2.697 0.00 0.00 -0.295 N ATOM 3 C LIG 1 1.777 0.799 1.598 0.00 0.00 +0.070 A ATOM 4 C LIG 1 2.441 -0.152 0.825 0.00 0.00 +0.072 A ATOM 5 C LIG 1 1.880 -0.670 -0.327 0.00 0.00 +0.051 A ATOM 6 C LIG 1 0.602 -0.221 -0.710 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -0.035 0.773 0.071 0.00 0.00 +0.025 A ATOM 8 N LIG 1 3.674 -0.423 1.440 0.00 0.00 -0.290 N ATOM 9 C LIG 1 0.540 1.285 1.242 0.00 0.00 +0.030 A ATOM 10 C LIG 1 3.766 0.335 2.630 0.00 0.00 +0.330 A ATOM 11 O LIG 1 4.682 0.331 3.436 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 0.046 -0.714 -1.911 0.00 0.00 -0.298 N ATOM 13 H LIG 1 0.570 -1.490 -2.305 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -1.313 -0.798 -2.314 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -1.607 -1.179 -3.616 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -0.406 -1.615 -4.767 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -2.938 -1.211 -3.949 0.00 0.00 +0.137 A ATOM 18 N LIG 1 -3.929 -0.899 -3.092 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -3.579 -0.538 -1.848 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -2.298 -0.480 -1.448 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 -4.563 -0.211 -0.951 0.00 0.00 -0.294 N ATOM 22 C LIG 1 -5.960 -0.210 -1.362 0.00 0.00 +0.142 C ATOM 23 C LIG 1 -6.835 0.638 -0.403 0.00 0.00 +0.080 C ATOM 24 C LIG 1 -8.315 0.375 -0.717 0.00 0.00 +0.043 C ATOM 25 C LIG 1 -6.565 2.141 -0.581 0.00 0.00 +0.043 C ATOM 26 O LIG 1 -6.672 0.323 0.992 0.00 0.00 -0.365 OA ATOM 27 C LIG 1 -5.429 -0.286 1.386 0.00 0.00 +0.080 C ATOM 28 C LIG 1 -5.119 0.274 2.782 0.00 0.00 +0.043 C ATOM 29 C LIG 1 -5.662 -1.799 1.518 0.00 0.00 +0.043 C ATOM 30 C LIG 1 -4.232 0.023 0.448 0.00 0.00 +0.142 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 8 31 ATOM 31 C LIG 1 4.655 -1.381 0.978 0.00 0.00 +0.145 C BRANCH 31 32 ATOM 32 C LIG 1 5.408 -0.934 -0.295 0.00 0.00 +0.077 C ATOM 33 N LIG 1 6.703 -0.254 -0.093 0.00 0.00 -0.290 NA ATOM 34 C LIG 1 7.363 -0.276 -1.402 0.00 0.00 +0.085 C ATOM 35 C LIG 1 6.995 -1.635 -1.983 0.00 0.00 +0.017 C ATOM 36 C LIG 1 5.859 -2.149 -1.109 0.00 0.00 +0.022 C BRANCH 33 37 ATOM 37 C LIG 1 6.576 1.115 0.464 0.00 0.00 +0.198 C BRANCH 37 38 ATOM 38 C LIG 1 7.847 1.986 0.560 0.00 0.00 +0.402 C ATOM 39 F LIG 1 7.579 3.146 1.205 0.00 0.00 -0.169 F ATOM 40 F LIG 1 8.315 2.316 -0.667 0.00 0.00 -0.169 F ATOM 41 F LIG 1 8.843 1.368 1.230 0.00 0.00 -0.169 F ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 7