REMARK Name = BDB041145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.838 -0.324 -0.854 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.382 0.267 -1.545 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.556 -0.590 -2.528 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.204 -0.443 -1.185 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -3.117 -0.489 -0.196 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -4.404 -0.673 -0.547 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.846 -0.793 -1.810 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.904 -0.757 -2.773 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.390 -0.686 0.518 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.619 0.421 1.337 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -6.540 0.388 2.337 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -7.230 -0.745 2.503 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -7.095 -1.857 1.779 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -6.171 -1.800 0.797 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -4.855 1.724 1.164 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -5.100 2.592 -0.051 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -5.573 3.050 1.295 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.956 -2.939 0.040 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.832 -4.016 0.355 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 21 ATOM 20 C LIG 1 -1.918 -0.847 -4.801 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -1.561 -0.520 -3.463 0.00 0.00 -0.490 OA ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.573 0.097 0.512 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 C LIG 1 0.918 0.288 0.681 0.00 0.00 -0.030 A ATOM 24 C LIG 1 1.478 1.572 0.719 0.00 0.00 +0.006 A ATOM 25 C LIG 1 2.858 1.738 0.864 0.00 0.00 +0.012 A ATOM 26 C LIG 1 3.704 0.626 0.954 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.144 -0.657 0.931 0.00 0.00 +0.012 A ATOM 28 C LIG 1 1.765 -0.825 0.785 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 5.144 0.827 1.107 0.00 0.00 +0.142 A ATOM 30 N LIG 1 6.125 0.345 0.261 0.00 0.00 -0.327 N ATOM 31 C LIG 1 7.342 0.719 0.775 0.00 0.00 +0.120 A ATOM 32 C LIG 1 7.068 1.474 1.900 0.00 0.00 +0.162 A ATOM 33 N LIG 1 5.695 1.542 2.072 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 8.030 2.150 2.833 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.322 1.986 2.433 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.822 3.491 2.911 0.00 0.00 -0.164 F ATOM 37 F LIG 1 7.957 1.660 4.099 0.00 0.00 -0.164 F ENDBRANCH 32 34 BRANCH 30 38 ATOM 38 C LIG 1 5.936 -0.387 -0.991 0.00 0.00 +0.083 C ATOM 39 C LIG 1 6.571 0.342 -2.178 0.00 0.00 +0.030 C ATOM 40 C LIG 1 6.454 -1.821 -0.880 0.00 0.00 +0.030 C ENDBRANCH 30 38 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10