REMARK Name = BDB053834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.055 -0.165 1.453 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -1.118 -0.158 0.212 0.00 0.00 +0.223 C ATOM 3 N LIG 1 -0.365 -1.071 -0.528 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.061 0.882 -0.411 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.534 0.427 -0.572 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -4.276 1.368 -1.565 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.706 2.785 -1.593 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -2.286 2.845 -1.931 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -2.164 3.101 -2.912 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.557 1.597 -1.663 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -4.233 0.289 0.793 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -4.122 -0.917 1.519 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -4.732 -1.068 2.763 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -4.615 -2.232 3.417 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.459 -0.026 3.315 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -6.053 -0.169 4.508 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.578 1.178 2.634 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -4.967 1.335 1.383 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.603 -0.858 -1.210 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -4.518 -1.181 -1.120 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 -0.208 -1.074 -1.966 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.100 -2.328 -2.758 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -1.232 -1.675 -2.895 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 0.610 -1.877 0.229 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 1.944 -1.188 0.243 0.00 0.00 -0.002 A ATOM 26 C LIG 1 3.150 -1.619 -0.402 0.00 0.00 +0.040 A ATOM 27 C LIG 1 4.144 -0.671 -0.125 0.00 0.00 +0.052 A ATOM 28 C LIG 1 5.453 -0.798 -0.624 0.00 0.00 +0.026 A ATOM 29 C LIG 1 5.758 -1.910 -1.416 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.792 -2.868 -1.701 0.00 0.00 +0.039 A ATOM 31 N LIG 1 3.568 0.290 0.682 0.00 0.00 -0.342 N ATOM 32 C LIG 1 3.499 -2.728 -1.199 0.00 0.00 +0.133 A ATOM 33 F LIG 1 2.594 -3.676 -1.485 0.00 0.00 -0.205 F ATOM 34 C LIG 1 2.251 -0.012 0.904 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 4.233 1.478 1.209 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 C LIG 1 5.031 1.161 2.417 0.00 0.00 +0.031 A ATOM 37 C LIG 1 4.611 0.631 3.616 0.00 0.00 +0.235 A ATOM 38 O LIG 1 5.662 0.514 4.464 0.00 0.00 -0.363 OA ATOM 39 N LIG 1 6.809 0.973 3.837 0.00 0.00 -0.086 NA ATOM 40 C LIG 1 6.415 1.352 2.620 0.00 0.00 +0.162 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8