REMARK Name = BDB063544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.801 0.884 -0.091 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -2.158 0.629 0.168 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.861 -0.474 -0.379 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -4.299 -0.753 -0.033 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.833 0.016 1.001 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -4.160 0.420 1.639 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -6.193 0.524 1.202 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -7.324 -0.310 0.586 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -7.625 0.102 -0.673 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -8.459 -0.108 1.322 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -6.997 -1.787 0.598 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -6.223 -2.195 -0.516 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -4.932 -1.746 -0.708 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -4.214 -2.550 -1.766 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -2.861 -2.338 -1.953 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -2.167 -3.168 -2.928 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -4.844 -3.397 -2.406 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -2.172 -1.292 -1.288 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -0.818 -1.036 -1.563 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.146 0.035 -0.972 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -6.327 1.992 0.841 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.492 2.675 -0.217 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -5.298 3.027 1.234 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.193 2.022 0.473 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.781 2.512 1.139 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.379 1.519 0.876 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.080 1.272 0.638 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 1.176 2.267 0.757 0.00 0.00 +0.147 A ATOM 29 C LIG 1 1.570 3.545 1.125 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 0.473 4.854 1.319 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 2.913 3.720 1.350 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.824 2.734 1.233 0.00 0.00 -0.221 NA BRANCH 26 38 ATOM 33 C LIG 1 7.466 -0.293 -2.394 0.00 0.00 +0.109 C ATOM 34 C LIG 1 6.258 -1.068 -1.941 0.00 0.00 +0.213 C ATOM 35 N LIG 1 6.117 -1.238 -0.582 0.00 0.00 -0.293 N ATOM 36 C LIG 1 4.903 -1.815 -0.020 0.00 0.00 +0.094 C ATOM 37 C LIG 1 3.808 -0.713 0.038 0.00 0.00 +0.130 C ATOM 38 N LIG 1 4.290 0.473 0.786 0.00 0.00 -0.296 N ATOM 39 C LIG 1 5.694 0.885 0.575 0.00 0.00 +0.130 C ATOM 40 C LIG 1 5.362 -2.207 1.392 0.00 0.00 +0.026 C ATOM 41 C LIG 1 6.518 -1.239 1.707 0.00 0.00 +0.026 C ATOM 42 C LIG 1 6.632 -0.353 0.458 0.00 0.00 +0.094 C ATOM 43 O LIG 1 5.456 -1.531 -2.750 0.00 0.00 -0.276 OA ENDBRANCH 26 38 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4