REMARK Name = BDB040814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.185 0.931 -0.500 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -0.131 0.886 -0.159 0.00 0.00 -0.275 N ATOM 3 H LIG 1 -0.386 0.153 0.489 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 1.673 1.687 -1.324 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.172 1.708 -0.814 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -2.185 0.900 -1.647 0.00 0.00 +0.129 C ATOM 7 N LIG 1 -3.021 0.875 -0.474 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.380 2.037 0.084 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 -4.391 0.555 -0.416 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.200 1.039 0.618 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -6.555 0.715 0.670 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -7.291 1.200 1.681 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -7.154 -0.098 -0.292 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -6.337 -0.592 -1.307 0.00 0.00 +0.132 A ATOM 15 F LIG 1 -6.854 -1.395 -2.248 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -4.978 -0.280 -1.372 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 -8.629 -0.431 -0.253 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -9.504 0.822 -0.257 0.00 0.00 +0.227 C ATOM 19 O LIG 1 -9.211 1.851 -0.863 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -10.709 0.730 0.400 0.00 0.00 -0.256 N ATOM 21 H LIG 1 -11.288 1.559 0.373 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 -11.277 -0.380 0.972 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -12.423 -0.352 1.413 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -10.451 -1.643 0.951 0.00 0.00 +0.097 C ATOM 25 C LIG 1 -8.963 -1.325 0.945 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 1.865 0.006 0.219 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 5.157 -0.237 -0.286 0.00 0.00 +0.058 C ATOM 28 C LIG 1 4.334 1.028 0.126 0.00 0.00 +0.064 C ATOM 29 C LIG 1 3.248 -0.068 -0.039 0.00 0.00 +0.118 C ATOM 30 C LIG 1 4.236 -1.024 0.696 0.00 0.00 +0.064 C ATOM 31 C LIG 1 3.980 -0.479 -1.329 0.00 0.00 +0.064 C BRANCH 27 34 ATOM 32 C LIG 1 7.187 -0.241 1.787 0.00 0.00 +0.138 C ATOM 33 N LIG 1 7.578 -0.359 0.385 0.00 0.00 -0.274 N ATOM 34 C LIG 1 6.605 -0.391 -0.641 0.00 0.00 +0.226 C ATOM 35 O LIG 1 6.884 -0.587 -1.835 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 8.981 -0.557 0.107 0.00 0.00 +0.036 A ATOM 37 C LIG 1 9.552 -0.204 -1.125 0.00 0.00 +0.025 A ATOM 38 C LIG 1 10.919 -0.385 -1.379 0.00 0.00 +0.022 A ATOM 39 C LIG 1 11.740 -0.923 -0.396 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 13.418 -1.146 -0.703 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 11.206 -1.279 0.836 0.00 0.00 +0.022 A ATOM 42 C LIG 1 9.839 -1.095 1.085 0.00 0.00 +0.025 A ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7