REMARK Name = BDB062767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.549 -0.480 1.703 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.893 -0.162 1.472 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.304 1.138 1.105 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.728 1.437 0.847 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.646 0.391 1.012 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -5.324 0.684 1.726 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.439 -0.056 -0.160 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -6.511 0.968 -0.610 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -7.494 1.078 0.326 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -7.116 0.522 -1.750 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -5.949 2.359 -0.899 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -5.416 3.014 0.259 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -4.085 2.682 0.481 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.074 3.779 0.331 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -1.748 3.467 0.601 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -0.751 4.521 0.470 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -3.450 4.891 -0.043 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -1.343 2.155 0.986 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -0.003 1.850 1.252 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.381 0.555 1.619 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -5.936 -1.447 0.183 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -6.933 -1.693 1.293 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -7.317 -1.974 -0.133 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.198 -1.798 2.064 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.980 -2.443 2.023 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.177 -2.487 0.922 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.999 -1.875 1.119 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 1.024 -2.480 1.827 0.00 0.00 +0.147 A ATOM 29 C LIG 1 1.219 -3.745 2.355 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 0.022 -4.592 3.252 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 2.442 -4.318 2.102 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.421 -3.718 1.394 0.00 0.00 -0.221 NA BRANCH 26 35 ATOM 33 C LIG 1 4.811 0.159 -1.175 0.00 0.00 +0.090 C ATOM 34 C LIG 1 3.667 -0.712 -0.613 0.00 0.00 +0.130 C ATOM 35 N LIG 1 4.180 -1.798 0.233 0.00 0.00 -0.298 N ATOM 36 C LIG 1 5.217 -2.651 -0.343 0.00 0.00 +0.111 C ATOM 37 C LIG 1 6.384 -1.790 -0.853 0.00 0.00 +0.005 C ATOM 38 C LIG 1 7.449 -2.664 -1.512 0.00 0.00 +0.009 C ATOM 39 C LIG 1 5.886 -0.717 -1.828 0.00 0.00 +0.028 C BRANCH 33 42 ATOM 40 C LIG 1 3.099 3.103 -2.869 0.00 0.00 +0.109 C ATOM 41 C LIG 1 3.612 2.257 -1.734 0.00 0.00 +0.210 C ATOM 42 N LIG 1 4.326 1.150 -2.138 0.00 0.00 -0.311 N ATOM 43 H LIG 1 4.275 0.881 -3.112 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.387 2.538 -0.562 0.00 0.00 -0.276 OA ENDBRANCH 33 42 ENDBRANCH 26 35 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5