REMARK Name = BDB045002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.048 0.268 0.805 0.00 0.00 +0.080 A ATOM 2 C LIG 1 -1.870 0.673 2.137 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.589 0.887 2.654 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.538 0.695 1.850 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.387 0.281 0.522 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.904 0.072 0.007 0.00 0.00 +0.044 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.519 0.057 -0.307 0.00 0.00 -0.219 N ATOM 8 N LIG 1 1.401 -0.441 -1.560 0.00 0.00 -0.060 NA ATOM 9 N LIG 1 2.615 -0.603 -2.068 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 3.522 -0.160 -1.149 0.00 0.00 +0.113 A ATOM 11 C LIG 1 2.852 0.265 -0.024 0.00 0.00 +0.144 A BRANCH 10 12 ATOM 12 C LIG 1 4.956 -0.178 -1.361 0.00 0.00 +0.005 A ATOM 13 C LIG 1 5.811 0.707 -0.689 0.00 0.00 +0.022 A ATOM 14 C LIG 1 7.198 0.690 -0.918 0.00 0.00 +0.056 A ATOM 15 C LIG 1 7.728 -0.250 -1.818 0.00 0.00 +0.024 A ATOM 16 C LIG 1 6.892 -1.152 -2.496 0.00 0.00 +0.056 A ATOM 17 C LIG 1 5.507 -1.096 -2.267 0.00 0.00 +0.022 A BRANCH 14 18 ATOM 18 C LIG 1 8.111 1.648 -0.188 0.00 0.00 +0.417 C ATOM 19 F LIG 1 7.462 2.749 0.284 0.00 0.00 -0.166 F ATOM 20 F LIG 1 8.703 1.074 0.894 0.00 0.00 -0.166 F ATOM 21 F LIG 1 9.122 2.115 -0.969 0.00 0.00 -0.166 F ENDBRANCH 14 18 BRANCH 16 22 ATOM 22 C LIG 1 7.470 -2.142 -3.481 0.00 0.00 +0.417 C ATOM 23 F LIG 1 7.645 -1.601 -4.717 0.00 0.00 -0.166 F ATOM 24 F LIG 1 6.691 -3.245 -3.655 0.00 0.00 -0.166 F ATOM 25 F LIG 1 8.693 -2.607 -3.099 0.00 0.00 -0.166 F ENDBRANCH 16 22 ENDBRANCH 10 12 ENDBRANCH 5 7 BRANCH 1 27 ATOM 26 O LIG 1 -3.419 -0.215 -1.044 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -3.387 0.029 0.158 0.00 0.00 +0.252 C ATOM 28 N LIG 1 -4.485 0.105 0.992 0.00 0.00 -0.281 N ATOM 29 H LIG 1 -4.277 0.330 1.961 0.00 0.00 +0.155 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.842 -0.086 0.669 0.00 0.00 +0.034 A ATOM 31 C LIG 1 -6.768 0.045 1.712 0.00 0.00 +0.035 A ATOM 32 C LIG 1 -8.146 -0.135 1.493 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -8.591 -0.439 0.200 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -7.676 -0.572 -0.843 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.308 -0.397 -0.609 0.00 0.00 +0.023 A BRANCH 32 36 ATOM 36 C LIG 1 -9.120 0.035 2.629 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -8.635 -0.427 3.816 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -9.443 1.340 2.845 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -10.301 -0.614 2.433 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 2 40 ATOM 40 O LIG 1 -2.947 0.868 2.965 0.00 0.00 -0.506 OA ATOM 41 H LIG 1 -2.630 1.179 3.832 0.00 0.00 +0.292 HD ENDBRANCH 2 40 TORSDOF 8