REMARK Name = BDB035592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.668 1.062 1.029 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -2.343 0.559 1.054 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.649 0.136 -0.094 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -2.310 0.227 -1.321 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.604 0.738 -1.398 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.268 1.141 -0.238 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.323 -0.370 0.009 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.491 -0.795 -1.047 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.290 -0.838 -2.247 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.764 -1.230 -0.460 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.882 -1.731 -1.102 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.988 -2.080 -0.315 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.929 -1.901 1.089 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.783 -1.388 1.726 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.699 -1.059 0.918 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.364 -0.498 1.290 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.724 -1.200 3.219 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.874 -1.534 3.863 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.740 -1.948 3.789 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.457 0.090 3.563 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.250 -2.614 -0.958 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.299 -1.594 -0.933 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.910 -0.728 -1.308 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.527 -2.040 -1.611 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.439 -0.787 -1.780 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.668 -1.231 -3.241 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.332 -2.000 -3.154 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.205 -3.245 -0.984 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.080 3.563 2.421 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.874 2.829 3.044 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.403 1.501 2.397 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.801 2.202 2.368 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.395 0.280 3.405 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -5.052 -0.912 3.266 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.902 -1.330 2.185 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.714 -1.655 4.355 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.894 -0.968 5.116 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.686 0.250 4.514 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -4.197 5.440 1.155 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -4.874 4.191 1.137 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 O LIG 1 -4.327 0.870 -2.559 0.00 0.00 -0.484 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.625 0.818 -3.823 0.00 0.00 +0.224 C ATOM 43 C LIG 1 -2.693 1.984 -4.183 0.00 0.00 +0.206 C ATOM 44 O LIG 1 -3.361 2.185 -5.453 0.00 0.00 -0.372 OA ATOM 45 C LIG 1 -4.426 1.294 -5.042 0.00 0.00 +0.206 C ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10