REMARK Name = BDB064337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.697 1.798 -0.803 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.388 0.793 -0.910 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.297 -0.558 -0.620 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.786 -0.189 -0.274 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.309 -1.222 0.687 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -3.163 -2.095 0.005 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -3.681 -3.219 0.622 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.362 -3.439 1.961 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.517 -2.563 2.658 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -3.998 -4.821 2.769 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.346 -1.766 -1.364 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -2.822 -2.430 -1.933 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -1.972 -1.449 2.016 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.779 -0.397 -1.452 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.667 1.291 0.210 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.028 -1.682 -1.612 0.00 0.00 -0.005 A ATOM 17 C LIG 1 0.032 -1.496 -3.000 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -0.170 -0.274 -3.514 0.00 0.00 -0.204 F ATOM 19 C LIG 1 0.281 -2.564 -3.866 0.00 0.00 +0.076 A ATOM 20 CL LIG 1 0.358 -2.310 -5.568 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 0.469 -3.847 -3.360 0.00 0.00 +0.023 A ATOM 22 C LIG 1 0.404 -4.059 -1.985 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.159 -2.989 -1.121 0.00 0.00 +0.007 A ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 1.541 0.963 0.117 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.713 0.377 -0.333 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.706 -0.079 -1.243 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.389 1.500 1.211 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.964 0.297 0.317 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.981 -0.414 -0.357 0.00 0.00 +0.142 A ATOM 30 C LIG 1 6.244 -0.542 0.226 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.495 0.034 1.478 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.498 0.763 2.133 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.232 0.887 1.554 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 4.618 -0.947 -1.573 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 5.643 -1.574 -2.337 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 7.849 -0.122 2.058 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.861 -0.119 1.380 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.841 -0.321 3.392 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 6.961 -0.467 3.784 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 25 28 ENDBRANCH 2 24 BRANCH 1 41 ATOM 40 C LIG 1 -0.883 4.085 -1.681 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -0.211 3.172 -0.660 0.00 0.00 +0.082 C ENDBRANCH 1 41 BRANCH 15 42 ATOM 42 C LIG 1 -2.928 2.203 0.266 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -3.992 2.079 1.399 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -4.870 3.356 1.341 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.337 2.028 2.787 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.941 0.889 1.221 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9