REMARK Name = BDB025805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.489 -0.784 -0.138 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.855 0.428 0.231 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.537 0.549 0.173 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.343 -0.523 -0.252 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.694 -1.713 -0.615 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.406 -2.780 -1.014 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.694 -1.850 -0.561 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.847 -1.809 -2.248 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.119 -1.445 -0.950 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.451 -2.449 0.097 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.693 -2.090 0.788 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.351 -2.669 1.070 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.648 -3.988 0.717 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.338 -1.504 1.243 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.895 -0.874 -0.024 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.599 -1.322 -1.238 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.812 -0.388 -0.308 0.00 0.00 -0.015 A ATOM 18 C LIG 1 3.547 -0.808 -1.423 0.00 0.00 +0.010 A ATOM 19 C LIG 1 4.943 -0.669 -1.472 0.00 0.00 +0.024 A ATOM 20 C LIG 1 5.676 -0.106 -0.418 0.00 0.00 +0.030 A ATOM 21 C LIG 1 4.931 0.311 0.693 0.00 0.00 +0.024 A ATOM 22 C LIG 1 3.534 0.176 0.750 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 N LIG 1 7.051 0.028 -0.472 0.00 0.00 -0.326 N ATOM 24 C LIG 1 7.788 0.009 -1.745 0.00 0.00 +0.133 C ATOM 25 C LIG 1 9.084 0.829 -1.618 0.00 0.00 +0.178 C ATOM 26 O LIG 1 9.975 0.362 -0.595 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.297 -0.273 0.498 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.866 0.238 0.734 0.00 0.00 +0.133 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.726 1.464 0.630 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.698 1.185 0.527 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.415 2.741 1.034 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -0.297 3.237 1.105 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.584 3.592 1.395 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -3.743 3.052 1.968 0.00 0.00 +0.033 A ATOM 35 C LIG 1 -4.808 3.893 2.289 0.00 0.00 +0.043 A ATOM 36 CL LIG 1 -6.234 3.223 2.983 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -4.731 5.263 2.056 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -3.569 5.797 1.504 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -3.463 7.490 1.221 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -2.495 4.972 1.176 0.00 0.00 +0.033 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5