REMARK Name = BDB031035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.353 1.818 1.015 0.00 0.00 +0.111 A ATOM 2 C LIG 1 0.910 2.855 1.810 0.00 0.00 +0.167 A ATOM 3 F LIG 1 1.716 3.812 2.288 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.426 2.860 2.116 0.00 0.00 +0.155 A ATOM 5 N LIG 1 -1.294 1.922 1.686 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -0.801 0.935 0.922 0.00 0.00 +0.221 A ATOM 7 N LIG 1 0.497 0.856 0.577 0.00 0.00 -0.211 NA ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 6.924 -0.318 -0.734 0.00 0.00 +0.162 A ATOM 9 S LIG 1 5.511 -1.235 -0.323 0.00 0.00 -0.052 S ATOM 10 C LIG 1 4.626 0.203 -0.022 0.00 0.00 +0.041 A ATOM 11 C LIG 1 5.455 1.293 -0.254 0.00 0.00 +0.080 A ATOM 12 C LIG 1 4.932 2.585 -0.071 0.00 0.00 +0.029 A ATOM 13 C LIG 1 3.600 2.749 0.340 0.00 0.00 +0.012 A ATOM 14 C LIG 1 2.759 1.651 0.584 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.290 0.358 0.390 0.00 0.00 +0.027 A ATOM 16 N LIG 1 6.740 0.984 -0.653 0.00 0.00 -0.225 NA BRANCH 8 17 ATOM 17 N LIG 1 8.119 -0.875 -1.106 0.00 0.00 -0.310 N BRANCH 17 19 ATOM 18 C LIG 1 8.736 -2.953 0.067 0.00 0.00 +0.024 C ATOM 19 C LIG 1 8.320 -2.314 -1.249 0.00 0.00 +0.103 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 C LIG 1 9.238 0.015 -1.417 0.00 0.00 +0.103 C ATOM 21 C LIG 1 9.926 0.516 -0.154 0.00 0.00 +0.024 C ENDBRANCH 17 20 ENDBRANCH 8 17 ENDBRANCH 1 14 BRANCH 6 22 ATOM 22 N LIG 1 -1.605 -0.076 0.432 0.00 0.00 -0.268 N ATOM 23 H LIG 1 -1.093 -0.733 -0.136 0.00 0.00 +0.156 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.946 -0.394 0.534 0.00 0.00 +0.125 A ATOM 25 N LIG 1 -3.317 -1.505 -0.146 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 -4.618 -1.889 -0.097 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -5.595 -1.186 0.582 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -5.212 -0.061 1.301 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -3.874 0.340 1.269 0.00 0.00 +0.044 A BRANCH 27 30 ATOM 30 C LIG 1 -6.978 -1.690 0.579 0.00 0.00 +0.248 C ATOM 31 N LIG 1 -7.994 -0.863 0.111 0.00 0.00 -0.295 N ATOM 32 C LIG 1 -7.763 0.358 -0.674 0.00 0.00 +0.123 C ATOM 33 C LIG 1 -9.064 0.984 -1.209 0.00 0.00 +0.100 C ATOM 34 N LIG 1 -9.934 0.052 -1.941 0.00 0.00 -0.313 NA ATOM 35 H LIG 1 -9.606 -0.041 -2.902 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -9.961 -1.292 -1.328 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -9.368 -1.373 0.090 0.00 0.00 +0.123 C ATOM 38 O LIG 1 -7.157 -2.837 0.980 0.00 0.00 -0.270 OA ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7