REMARK Name = BDB054045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.838 1.221 0.877 0.00 0.00 -0.287 N ATOM 2 C LIG 1 0.862 1.127 -0.518 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -0.407 0.730 -0.955 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -0.625 0.458 -2.294 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.431 0.656 -3.195 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.701 1.098 -2.757 0.00 0.00 +0.057 A ATOM 7 N LIG 1 -1.236 0.604 0.184 0.00 0.00 -0.261 N ATOM 8 C LIG 1 1.915 1.337 -1.390 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -0.448 0.870 1.345 0.00 0.00 +0.335 A ATOM 10 O LIG 1 -0.779 0.837 2.521 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.608 0.264 0.180 0.00 0.00 +0.052 A ATOM 12 C LIG 1 -3.169 -0.422 1.262 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -4.529 -0.770 1.286 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.389 -0.429 0.235 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -4.827 0.289 -0.835 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.468 0.633 -0.858 0.00 0.00 +0.026 A BRANCH 14 17 ATOM 17 C LIG 1 -6.883 -0.793 0.228 0.00 0.00 -0.013 C ATOM 18 C LIG 1 -7.205 -1.645 -1.019 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -7.730 0.497 0.193 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -7.333 -1.605 1.463 0.00 0.00 +0.015 C ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 6 21 ATOM 21 C LIG 1 2.811 1.315 -3.758 0.00 0.00 +0.417 C ATOM 22 F LIG 1 4.041 1.423 -3.180 0.00 0.00 -0.166 F ATOM 23 F LIG 1 2.911 0.302 -4.662 0.00 0.00 -0.166 F ATOM 24 F LIG 1 2.636 2.453 -4.483 0.00 0.00 -0.166 F ENDBRANCH 6 21 BRANCH 1 25 ATOM 25 C LIG 1 1.959 1.503 1.738 0.00 0.00 +0.162 C BRANCH 25 31 ATOM 26 C LIG 1 4.872 -0.986 1.592 0.00 0.00 +0.140 A ATOM 27 C LIG 1 4.374 -2.007 2.418 0.00 0.00 +0.083 A ATOM 28 CL LIG 1 5.281 -3.450 2.715 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 3.123 -1.888 3.027 0.00 0.00 +0.024 A ATOM 30 C LIG 1 2.348 -0.750 2.813 0.00 0.00 +0.007 A ATOM 31 C LIG 1 2.818 0.281 1.989 0.00 0.00 -0.024 A ATOM 32 C LIG 1 4.085 0.155 1.388 0.00 0.00 +0.052 A BRANCH 26 33 ATOM 33 O LIG 1 6.104 -1.199 1.034 0.00 0.00 -0.476 OA BRANCH 33 35 ATOM 34 C LIG 1 6.196 -0.385 -1.239 0.00 0.00 +0.064 C ATOM 35 C LIG 1 6.698 -0.212 0.191 0.00 0.00 +0.278 C BRANCH 35 36 ATOM 36 C LIG 1 8.213 -0.410 0.215 0.00 0.00 +0.346 C ATOM 37 O LIG 1 8.851 -1.280 0.786 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 8.871 0.547 -0.479 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 9.814 0.298 -0.368 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 9