REMARK Name = BDB041357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.700 0.511 0.976 0.00 0.00 -0.325 N ATOM 2 C LIG 1 2.372 1.947 0.944 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.981 2.184 1.574 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.124 1.533 0.832 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.343 0.298 0.159 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.554 -0.411 0.814 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.567 -0.845 0.121 0.00 0.00 +0.127 A ATOM 8 N LIG 1 5.774 -1.639 0.867 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 4.532 -1.172 1.143 0.00 0.00 +0.151 A ATOM 10 CL LIG 1 3.701 -2.249 2.210 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 3.988 0.057 0.703 0.00 0.00 +0.067 A ATOM 12 C LIG 1 4.878 0.840 -0.051 0.00 0.00 +0.028 A ATOM 13 C LIG 1 6.169 0.397 -0.351 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 9.649 -1.714 -1.899 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.401 -1.134 -1.468 0.00 0.00 -0.313 N ATOM 16 H LIG 1 7.726 -0.891 -2.181 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.939 -1.365 -0.179 0.00 0.00 +0.262 C ATOM 18 O LIG 1 8.591 -1.964 0.669 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.260 1.286 1.737 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.550 0.990 1.008 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.346 -0.093 1.383 0.00 0.00 +0.132 A ATOM 22 F LIG 1 -2.942 -0.890 2.384 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.562 -0.381 0.744 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -5.352 -1.574 1.212 0.00 0.00 +0.118 C ATOM 25 C LIG 1 -6.649 -1.843 0.488 0.00 0.00 +0.170 C ATOM 26 C LIG 1 -7.074 -0.948 -0.605 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -6.285 0.140 -0.976 0.00 0.00 +0.082 A ATOM 28 N LIG 1 -6.655 0.981 -1.983 0.00 0.00 -0.251 NA ATOM 29 C LIG 1 -7.825 0.726 -2.619 0.00 0.00 +0.149 A ATOM 30 C LIG 1 -8.651 -0.334 -2.299 0.00 0.00 +0.142 A ATOM 31 F LIG 1 -9.794 -0.534 -2.965 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -8.277 -1.189 -1.278 0.00 0.00 +0.053 A ATOM 33 O LIG 1 -7.364 -2.796 0.793 0.00 0.00 -0.292 OA ATOM 34 C LIG 1 -5.013 0.438 -0.303 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.214 1.536 -0.672 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -3.005 1.813 -0.027 0.00 0.00 +0.008 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4