REMARK Name = BDB034779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.500 -1.663 -1.464 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -1.119 -1.494 -2.251 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.215 0.719 4.511 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -2.637 0.613 3.146 0.00 0.00 -0.295 N ATOM 5 C LIG 1 -1.906 0.006 2.117 0.00 0.00 +0.070 A ATOM 6 C LIG 1 -2.671 0.062 0.953 0.00 0.00 +0.072 A ATOM 7 C LIG 1 -2.225 -0.478 -0.238 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.950 -1.075 -0.262 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -0.199 -1.137 0.937 0.00 0.00 +0.025 A ATOM 10 N LIG 1 -3.873 0.716 1.260 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -0.667 -0.590 2.139 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -3.880 1.042 2.635 0.00 0.00 +0.330 A ATOM 13 O LIG 1 -4.787 1.577 3.252 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 -4.986 0.916 0.364 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -5.914 -0.298 0.339 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -7.168 -0.143 -0.540 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -6.819 0.106 -2.008 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -8.113 0.946 -0.027 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -7.878 -1.389 -0.496 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -8.148 -1.549 0.425 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 0.828 -1.870 -1.925 0.00 0.00 +0.147 A ATOM 22 C LIG 1 1.031 -2.631 -3.067 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 -0.249 -3.303 -3.998 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 2.338 -2.813 -3.443 0.00 0.00 +0.137 A ATOM 25 N LIG 1 3.386 -2.298 -2.772 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 3.126 -1.570 -1.676 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.871 -1.356 -1.240 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 4.178 -1.038 -0.957 0.00 0.00 -0.300 N ATOM 29 C LIG 1 3.852 -0.129 0.138 0.00 0.00 +0.108 C ATOM 30 C LIG 1 5.125 0.235 0.898 0.00 0.00 +0.026 C ATOM 31 C LIG 1 6.122 0.947 -0.029 0.00 0.00 -0.016 C ATOM 32 C LIG 1 7.572 0.949 0.542 0.00 0.00 +0.082 C ATOM 33 C LIG 1 7.705 2.425 0.107 0.00 0.00 +0.250 C ATOM 34 F LIG 1 8.337 3.238 0.981 0.00 0.00 -0.206 F ATOM 35 F LIG 1 8.284 2.622 -1.100 0.00 0.00 -0.206 F ATOM 36 C LIG 1 6.163 2.499 0.119 0.00 0.00 +0.082 C ATOM 37 C LIG 1 6.013 0.487 -1.497 0.00 0.00 +0.026 C ATOM 38 C LIG 1 5.496 -0.950 -1.580 0.00 0.00 +0.108 C ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 7