REMARK Name = BDB052794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.707 0.829 1.068 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.487 0.749 0.075 0.00 0.00 +0.033 C ATOM 3 C LIG 1 0.092 0.068 -1.254 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.784 -1.172 -1.096 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.939 -0.915 -0.244 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -2.493 -1.768 -0.159 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.521 -0.472 1.086 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.737 0.198 0.770 0.00 0.00 -0.043 A ATOM 9 C LIG 1 2.287 -1.064 0.520 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.435 -1.504 1.197 0.00 0.00 +0.046 A ATOM 11 C LIG 1 4.059 -0.687 2.136 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.532 0.579 2.383 0.00 0.00 +0.046 A ATOM 13 C LIG 1 2.389 1.017 1.710 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 5.187 -0.983 2.849 0.00 0.00 -0.484 OA BRANCH 14 15 ATOM 15 C LIG 1 5.694 -2.321 2.803 0.00 0.00 +0.306 C BRANCH 15 16 ATOM 16 C LIG 1 6.581 -2.469 1.629 0.00 0.00 +0.175 A ATOM 17 O LIG 1 6.666 -3.717 1.096 0.00 0.00 -0.356 OA ATOM 18 N LIG 1 7.514 -3.698 0.006 0.00 0.00 -0.078 NA ATOM 19 C LIG 1 7.941 -2.432 -0.112 0.00 0.00 +0.118 A ATOM 20 C LIG 1 7.379 -1.618 0.903 0.00 0.00 +0.079 A BRANCH 19 21 ATOM 21 C LIG 1 8.852 -2.038 -1.172 0.00 0.00 +0.060 A ATOM 22 C LIG 1 10.156 -1.588 -0.916 0.00 0.00 +0.088 A ATOM 23 CL LIG 1 10.796 -1.475 0.690 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 10.984 -1.226 -1.984 0.00 0.00 +0.142 A ATOM 25 F LIG 1 12.234 -0.793 -1.761 0.00 0.00 -0.204 F ATOM 26 C LIG 1 10.540 -1.302 -3.302 0.00 0.00 +0.042 A ATOM 27 C LIG 1 9.248 -1.746 -3.563 0.00 0.00 +0.042 A ATOM 28 C LIG 1 8.417 -2.107 -2.503 0.00 0.00 +0.134 A ATOM 29 F LIG 1 7.169 -2.507 -2.793 0.00 0.00 -0.205 F ENDBRANCH 19 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 31 ATOM 30 N LIG 1 -2.471 2.485 1.768 0.00 0.00 -0.294 N ATOM 31 C LIG 1 -1.611 2.033 0.761 0.00 0.00 +0.221 C ATOM 32 O LIG 1 -1.590 2.575 -0.349 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.479 2.002 3.131 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -1.304 2.199 4.057 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -2.571 2.947 4.307 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 -3.570 3.378 1.375 0.00 0.00 +0.144 C BRANCH 36 39 ATOM 37 C LIG 1 -6.161 0.964 -0.059 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -4.989 1.705 0.149 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -4.877 2.630 1.208 0.00 0.00 -0.012 A ATOM 40 C LIG 1 -5.980 2.802 2.055 0.00 0.00 +0.046 A ATOM 41 CL LIG 1 -5.966 3.905 3.385 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 -7.156 2.073 1.847 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -7.247 1.161 0.795 0.00 0.00 +0.005 A BRANCH 37 44 ATOM 44 C LIG 1 -6.252 -0.010 -1.209 0.00 0.00 +0.037 C BRANCH 44 45 ATOM 45 C LIG 1 -6.646 0.693 -2.511 0.00 0.00 +0.033 C BRANCH 45 46 ATOM 46 C LIG 1 -6.693 -0.275 -3.688 0.00 0.00 +0.160 C BRANCH 46 48 ATOM 47 C LIG 1 -7.803 -2.170 -4.538 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -7.699 -1.259 -3.453 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 13