REMARK Name = BDB040698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.372 -2.190 2.051 0.00 0.00 +0.066 C ATOM 2 C LIG 1 1.183 -2.044 0.738 0.00 0.00 +0.132 C ATOM 3 N LIG 1 2.248 -1.496 1.535 0.00 0.00 -0.326 N ATOM 4 C LIG 1 1.366 -1.141 2.611 0.00 0.00 +0.132 C ATOM 5 C LIG 1 0.424 -3.555 2.725 0.00 0.00 +0.035 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.381 -0.793 1.083 0.00 0.00 +0.035 A ATOM 7 C LIG 1 4.074 0.080 1.928 0.00 0.00 +0.062 A ATOM 8 C LIG 1 5.201 0.765 1.475 0.00 0.00 +0.132 A ATOM 9 F LIG 1 5.821 1.604 2.318 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.684 0.605 0.178 0.00 0.00 +0.035 A ATOM 11 C LIG 1 4.994 -0.276 -0.655 0.00 0.00 +0.132 A ATOM 12 F LIG 1 5.415 -0.466 -1.914 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.865 -0.968 -0.218 0.00 0.00 +0.062 A BRANCH 10 14 ATOM 14 C LIG 1 6.911 1.354 -0.292 0.00 0.00 +0.111 C ATOM 15 C LIG 1 8.015 0.415 -0.773 0.00 0.00 +0.227 C ATOM 16 O LIG 1 8.245 -0.679 -0.262 0.00 0.00 -0.275 OA ATOM 17 N LIG 1 8.825 0.887 -1.779 0.00 0.00 -0.256 N ATOM 18 H LIG 1 9.568 0.267 -2.071 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 8.858 2.151 -2.313 0.00 0.00 +0.219 C ATOM 20 O LIG 1 9.742 2.487 -3.095 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 7.807 3.115 -1.820 0.00 0.00 +0.097 C ATOM 22 C LIG 1 6.554 2.377 -1.376 0.00 0.00 +0.027 C ENDBRANCH 10 14 ENDBRANCH 3 6 BRANCH 1 24 ATOM 23 C LIG 1 -1.913 -2.071 1.021 0.00 0.00 +0.401 C ATOM 24 N LIG 1 -1.030 -1.708 1.994 0.00 0.00 -0.273 N ATOM 25 H LIG 1 -1.408 -1.091 2.700 0.00 0.00 +0.153 HD ATOM 26 O LIG 1 -1.670 -2.810 0.080 0.00 0.00 -0.226 OA BRANCH 23 27 ATOM 27 O LIG 1 -3.109 -1.477 1.258 0.00 0.00 -0.444 OA BRANCH 27 33 ATOM 28 C LIG 1 -8.192 -0.330 -0.903 0.00 0.00 +0.134 C ATOM 29 N LIG 1 -7.238 0.639 -1.422 0.00 0.00 -0.285 N ATOM 30 C LIG 1 -5.908 0.327 -1.699 0.00 0.00 +0.305 C ATOM 31 N LIG 1 -5.392 -0.777 -1.045 0.00 0.00 -0.278 N ATOM 32 C LIG 1 -5.428 -0.971 0.409 0.00 0.00 +0.155 C ATOM 33 C LIG 1 -4.124 -1.771 0.270 0.00 0.00 +0.213 C ATOM 34 C LIG 1 -3.965 -1.129 -1.116 0.00 0.00 +0.155 C ATOM 35 O LIG 1 -5.218 0.991 -2.474 0.00 0.00 -0.252 OA BRANCH 29 36 ATOM 36 C LIG 1 -7.792 1.859 -1.962 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -8.740 2.723 -1.169 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -7.347 3.202 -1.441 0.00 0.00 +0.024 C ENDBRANCH 29 36 ENDBRANCH 27 33 ENDBRANCH 23 27 ENDBRANCH 1 24 TORSDOF 6