REMARK Name = BDB029055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.899 2.294 3.666 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.241 2.024 2.407 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.697 0.932 1.658 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.634 0.213 1.995 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.966 0.755 0.422 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.033 -0.195 -0.630 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.094 0.190 -1.573 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.458 1.317 -1.108 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.980 1.663 0.109 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.563 2.722 0.842 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.221 2.852 1.957 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.872 -1.366 -0.779 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.860 -2.378 0.183 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.041 -2.307 1.244 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.684 -3.486 0.036 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.671 -4.465 0.955 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.530 -3.614 -1.067 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.553 -2.616 -2.049 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.717 -1.493 -1.893 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.413 -2.653 -3.269 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.373 -1.760 -4.107 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.249 -3.716 -3.429 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.283 -4.468 -2.747 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.832 -3.760 -4.252 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.317 -4.737 -1.151 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.135 -5.277 -0.355 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.419 2.050 -1.807 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.966 1.655 -1.337 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.292 2.146 -0.083 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.531 2.577 0.448 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.697 0.977 -2.057 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.522 2.003 0.613 0.00 0.00 +0.057 A ATOM 33 C LIG 1 2.616 2.466 1.926 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 1.298 3.214 2.746 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 3.823 2.319 2.584 0.00 0.00 +0.134 A ATOM 36 N LIG 1 4.920 1.752 2.034 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 4.845 1.292 0.767 0.00 0.00 +0.123 A ATOM 38 C LIG 1 3.661 1.428 0.038 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 5.979 0.743 0.211 0.00 0.00 -0.307 N ATOM 40 C LIG 1 5.951 -0.262 -0.875 0.00 0.00 +0.103 C ATOM 41 C LIG 1 5.578 -1.636 -0.287 0.00 0.00 +0.182 C ATOM 42 O LIG 1 6.748 -2.012 0.500 0.00 0.00 -0.373 OA ATOM 43 C LIG 1 7.659 -0.885 0.344 0.00 0.00 +0.137 C ATOM 44 C LIG 1 7.444 -0.483 -1.104 0.00 0.00 +0.058 C ATOM 45 C LIG 1 7.078 0.331 1.115 0.00 0.00 +0.138 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7