REMARK Name = BDB036753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.028 1.092 -0.443 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.138 2.088 -0.215 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.367 2.450 1.147 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.197 2.938 1.819 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -0.856 1.814 1.858 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.246 1.489 0.412 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.324 0.511 0.346 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -2.091 -0.812 0.423 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -3.255 -1.433 0.303 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.235 -0.488 0.145 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.658 0.763 0.169 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.641 -0.812 -0.019 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -6.611 0.178 -0.237 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -7.952 -0.176 -0.389 0.00 0.00 +0.162 A ATOM 15 F LIG 1 -8.859 0.789 -0.595 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -8.349 -1.503 -0.329 0.00 0.00 +0.193 A ATOM 17 F LIG 1 -9.641 -1.830 -0.475 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -7.397 -2.487 -0.115 0.00 0.00 +0.162 A ATOM 19 F LIG 1 -7.763 -3.775 -0.053 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -6.052 -2.154 0.039 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 2.430 1.542 -0.871 0.00 0.00 +0.251 C ATOM 22 N LIG 1 3.065 0.433 -0.290 0.00 0.00 -0.272 N ATOM 23 C LIG 1 2.884 0.075 1.122 0.00 0.00 +0.138 C ATOM 24 O LIG 1 2.800 2.045 -1.939 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 4.207 -0.161 -0.930 0.00 0.00 +0.047 A ATOM 26 C LIG 1 4.320 -1.572 -1.073 0.00 0.00 +0.022 A ATOM 27 C LIG 1 5.518 -2.066 -1.640 0.00 0.00 +0.074 A ATOM 28 C LIG 1 5.684 -3.434 -1.796 0.00 0.00 +0.048 A ATOM 29 C LIG 1 4.686 -4.333 -1.430 0.00 0.00 +0.043 A ATOM 30 C LIG 1 3.489 -3.873 -0.904 0.00 0.00 +0.021 A ATOM 31 CL LIG 1 4.931 -6.022 -1.646 0.00 0.00 -0.083 Cl ATOM 32 N LIG 1 6.515 -1.268 -2.051 0.00 0.00 -0.255 NA ATOM 33 C LIG 1 6.352 0.065 -1.940 0.00 0.00 +0.113 A ATOM 34 C LIG 1 3.304 -2.502 -0.733 0.00 0.00 +0.013 A ATOM 35 C LIG 1 5.234 0.659 -1.394 0.00 0.00 +0.044 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 37 ATOM 36 C LIG 1 -0.121 0.017 -2.577 0.00 0.00 +0.194 C ATOM 37 O LIG 1 -0.441 1.183 -1.824 0.00 0.00 -0.374 OA ENDBRANCH 1 37 BRANCH 5 38 ATOM 38 O LIG 1 -0.318 0.652 2.497 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 0.198 0.964 3.274 0.00 0.00 +0.210 HD ENDBRANCH 5 38 BRANCH 4 40 ATOM 40 C LIG 1 0.615 3.419 3.219 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 0.955 2.320 4.067 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 1.389 2.698 4.856 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8