REMARK Name = BDB023527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.403 -0.684 -0.161 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.040 0.144 0.869 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.146 1.024 1.451 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.310 1.758 2.407 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.131 0.884 0.748 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.312 1.580 0.954 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.435 1.238 0.178 0.00 0.00 -0.007 A ATOM 8 C LIG 1 2.297 0.186 -0.769 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.089 -0.492 -0.944 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.010 -1.489 -1.832 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.001 -0.140 -0.181 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.056 -0.507 -1.543 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.198 -1.599 -2.422 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.787 -1.443 -3.679 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.233 -0.189 -4.084 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.973 0.000 -5.626 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.084 0.913 -3.248 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.493 0.757 -1.991 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -0.670 -2.494 1.298 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -1.512 -2.057 0.241 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 3.784 1.939 0.340 0.00 0.00 +0.132 C ATOM 22 C LIG 1 3.735 3.344 0.947 0.00 0.00 +0.053 C BRANCH 21 23 ATOM 23 C LIG 1 4.624 0.996 1.186 0.00 0.00 +0.099 A ATOM 24 N LIG 1 5.775 0.506 0.684 0.00 0.00 -0.173 NA ATOM 25 N LIG 1 6.261 -0.265 1.675 0.00 0.00 -0.274 N ATOM 26 C LIG 1 7.505 -0.972 1.480 0.00 0.00 +0.172 C ATOM 27 C LIG 1 5.481 -0.272 2.792 0.00 0.00 +0.108 A ATOM 28 C LIG 1 4.409 0.541 2.513 0.00 0.00 +0.047 A ENDBRANCH 21 23 BRANCH 21 29 ATOM 29 O LIG 1 4.356 2.098 -0.971 0.00 0.00 -0.378 OA ATOM 30 H LIG 1 5.239 1.682 -0.886 0.00 0.00 +0.211 HD ENDBRANCH 21 29 ENDBRANCH 7 21 BRANCH 2 31 ATOM 31 C LIG 1 -3.317 -0.175 1.498 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -4.483 -0.335 0.549 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -5.109 0.798 0.135 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -6.118 0.659 -0.760 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -6.542 -0.560 -1.262 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -7.819 -0.651 -2.403 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -5.904 -1.711 -0.820 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -4.862 -1.601 0.099 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7