REMARK Name = BDB057823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.661 0.235 0.164 0.00 0.00 +0.163 A ATOM 2 N LIG 1 -4.314 -0.765 0.765 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 -3.579 -1.729 1.323 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.179 -1.725 1.298 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.469 -2.774 1.936 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.146 -3.814 2.569 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.534 -3.818 2.576 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.590 -0.638 0.625 0.00 0.00 +0.131 A ATOM 9 C LIG 1 -4.232 -2.779 1.957 0.00 0.00 +0.028 A ATOM 10 N LIG 1 -2.326 0.346 0.083 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -5.670 1.090 -1.136 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -4.468 1.319 -0.422 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -4.037 2.655 -0.264 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -4.772 3.731 -0.766 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.961 3.498 -1.442 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.407 2.191 -1.626 0.00 0.00 +0.013 A BRANCH 11 18 ATOM 17 F LIG 1 -5.234 -1.185 -1.814 0.00 0.00 -0.166 F ATOM 18 C LIG 1 -6.192 -0.306 -1.408 0.00 0.00 +0.418 C ATOM 19 F LIG 1 -7.120 -0.322 -2.416 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -6.828 -0.868 -0.344 0.00 0.00 -0.166 F ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 N LIG 1 -0.183 -0.555 0.545 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.179 -1.427 0.171 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 0.321 0.583 -0.213 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 C LIG 1 1.830 0.499 -0.265 0.00 0.00 -0.030 A ATOM 25 C LIG 1 2.592 0.741 0.885 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.987 0.654 0.846 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.660 0.321 -0.340 0.00 0.00 -0.018 A ATOM 28 C LIG 1 3.887 0.074 -1.486 0.00 0.00 +0.009 A ATOM 29 C LIG 1 2.491 0.159 -1.451 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 6.129 0.230 -0.380 0.00 0.00 -0.017 A ATOM 31 C LIG 1 6.871 0.945 -1.335 0.00 0.00 +0.028 A ATOM 32 C LIG 1 8.264 0.854 -1.368 0.00 0.00 +0.042 A ATOM 33 CL LIG 1 9.149 1.742 -2.547 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 8.943 0.052 -0.455 0.00 0.00 +0.020 A ATOM 35 C LIG 1 8.225 -0.664 0.499 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.830 -0.575 0.535 0.00 0.00 +0.008 A ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 8 21 TORSDOF 6