REMARK Name = BDB023551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.098 -0.205 -1.215 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.694 0.732 -0.241 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.339 0.949 -0.054 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.676 1.825 0.916 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.686 1.701 0.718 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.010 0.713 -0.314 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.263 2.491 1.746 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.358 0.281 -0.775 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.732 -0.627 -1.736 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.188 -1.298 -2.439 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.089 -0.873 -1.959 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.790 1.341 -1.484 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.915 0.699 -2.038 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.626 1.272 -3.096 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.217 2.492 -3.625 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.105 3.208 -4.912 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.097 3.140 -3.113 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.387 2.567 -2.054 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.579 -0.529 -1.437 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.411 0.730 -1.705 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 5.076 -4.032 2.154 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.209 -2.840 1.354 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.988 -1.833 1.786 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.839 -0.894 0.850 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.986 -1.298 -0.208 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.618 -2.584 0.154 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.729 -1.355 -2.598 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.604 -1.772 -2.522 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.785 -0.334 0.276 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.113 -1.234 1.159 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -2.106 -2.154 1.872 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -3.492 -1.593 2.184 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -3.337 -2.618 1.098 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -1.458 -3.135 2.818 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -0.242 -3.273 2.848 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -2.267 -3.876 3.628 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -1.825 -4.561 4.226 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -3.273 -3.856 3.575 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -1.656 2.220 1.679 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 C LIG 1 -2.889 2.859 1.079 0.00 0.00 +0.146 A ATOM 41 N LIG 1 -2.770 4.106 0.570 0.00 0.00 -0.237 NA ATOM 42 C LIG 1 -3.864 4.618 -0.037 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -5.057 3.945 -0.150 0.00 0.00 +0.077 A ATOM 44 CL LIG 1 -6.414 4.618 -0.941 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -5.085 2.694 0.418 0.00 0.00 +0.134 A ATOM 46 N LIG 1 -4.026 2.128 1.041 0.00 0.00 -0.237 NA ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10