REMARK Name = BDB029163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.820 0.659 -1.782 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.350 1.447 -0.796 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.501 0.855 -0.334 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.228 1.524 0.727 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.618 2.717 1.157 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.433 3.195 0.582 0.00 0.00 +0.111 A ATOM 7 C LIG 1 -1.862 4.493 1.112 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -4.275 3.438 2.238 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -5.278 1.087 1.191 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -3.684 -0.357 -1.060 0.00 0.00 +0.014 A ATOM 11 N LIG 1 -1.776 2.591 -0.370 0.00 0.00 -0.216 NA ATOM 12 C LIG 1 -2.621 -0.448 -1.950 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -4.736 -1.359 -0.985 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -4.418 -2.722 -0.892 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.440 -3.688 -0.798 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.782 -3.295 -0.803 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -7.096 -1.932 -0.900 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -8.747 -1.421 -0.922 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -6.083 -0.969 -0.994 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -5.066 -5.116 -0.652 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.456 -5.803 0.286 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -4.237 -5.616 -1.626 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -4.056 -5.127 -2.497 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -4.079 -6.616 -1.611 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.780 -4.241 -0.751 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -8.627 -3.771 -0.633 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 -0.650 1.000 -2.583 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.778 0.868 -0.582 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.003 1.365 -0.138 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.686 0.653 -1.945 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.624 0.291 -2.666 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.115 -0.257 0.725 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.981 0.024 2.035 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.832 0.605 2.458 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.769 0.908 1.627 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.348 1.620 2.303 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.876 0.587 0.275 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.062 -0.014 -0.163 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 7.423 -0.109 -0.632 0.00 0.00 +0.170 C ATOM 40 C LIG 1 7.610 -1.198 0.430 0.00 0.00 +0.213 C ATOM 41 F LIG 1 8.735 -1.043 1.156 0.00 0.00 -0.241 F ATOM 42 C LIG 1 6.356 -1.047 1.276 0.00 0.00 +0.146 C ATOM 43 N LIG 1 5.306 -0.827 0.272 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.919 -0.270 -0.957 0.00 0.00 +0.141 C BRANCH 39 46 ATOM 45 C LIG 1 8.999 1.596 -0.032 0.00 0.00 +0.194 C ATOM 46 O LIG 1 7.630 1.231 -0.142 0.00 0.00 -0.375 OA ENDBRANCH 39 46 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8