REMARK Name = BDB039557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.940 -0.719 -1.561 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 -2.566 0.588 -0.968 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.847 0.537 0.390 0.00 0.00 +0.274 C ATOM 4 F LIG 1 -2.755 0.182 1.348 0.00 0.00 -0.203 F ATOM 5 F LIG 1 -1.423 1.779 0.736 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.691 -0.462 0.426 0.00 0.00 +0.098 C ATOM 7 C LIG 1 0.638 -0.031 -0.136 0.00 0.00 +0.010 A ATOM 8 C LIG 1 0.968 0.601 -1.339 0.00 0.00 +0.009 A ATOM 9 C LIG 1 2.315 0.836 -1.641 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.275 0.415 -0.729 0.00 0.00 +0.045 A ATOM 11 C LIG 1 4.736 0.529 -0.801 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.340 1.099 -1.688 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 5.244 -0.111 0.321 0.00 0.00 -0.281 N ATOM 14 C LIG 1 4.187 -0.517 1.241 0.00 0.00 +0.148 C ATOM 15 C LIG 1 2.958 -0.214 0.469 0.00 0.00 +0.024 A ATOM 16 C LIG 1 1.638 -0.421 0.758 0.00 0.00 +0.130 A ATOM 17 O LIG 1 1.169 -1.022 1.891 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -0.228 -0.648 1.889 0.00 0.00 +0.246 C ATOM 19 C LIG 1 -1.137 -1.812 -0.177 0.00 0.00 +0.036 C ATOM 20 C LIG 1 -1.800 -1.645 -1.550 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 6.635 -0.033 0.752 0.00 0.00 +0.163 C ATOM 22 C LIG 1 6.955 1.346 1.352 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.128 2.038 1.944 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 8.274 1.734 1.300 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.489 2.626 1.724 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.346 1.019 0.828 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.493 1.437 0.960 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 9.048 -0.335 0.227 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.640 -0.387 -0.344 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 -4.134 -1.311 -0.928 0.00 0.00 +0.120 C BRANCH 30 36 ATOM 31 C LIG 1 -7.425 1.410 2.762 0.00 0.00 +0.172 C ATOM 32 N LIG 1 -7.146 0.991 1.409 0.00 0.00 -0.273 N ATOM 33 N LIG 1 -7.991 1.355 0.425 0.00 0.00 -0.171 NA ATOM 34 C LIG 1 -7.458 0.835 -0.693 0.00 0.00 +0.093 A ATOM 35 C LIG 1 -6.246 0.120 -0.361 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -5.397 -0.558 -1.243 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -5.891 -0.450 -2.572 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.085 0.245 -2.944 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.913 0.912 -2.019 0.00 0.00 +0.030 A ATOM 40 C LIG 1 -6.083 0.244 0.993 0.00 0.00 +0.116 A ENDBRANCH 30 36 ENDBRANCH 1 30 TORSDOF 3