REMARK Name = BDB062780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.522 -2.798 3.596 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.161 -2.272 2.399 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.364 -1.752 1.337 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.988 -1.247 0.185 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.188 -0.734 -0.857 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.210 -0.686 -0.776 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.808 -1.218 0.364 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.461 -1.263 0.073 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.032 -0.776 -1.114 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -4.604 -1.532 -1.508 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -4.920 0.414 -1.035 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.281 0.125 -0.348 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.164 -0.496 1.041 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.577 -1.803 1.029 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -7.036 -0.691 -1.137 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.981 1.292 -0.235 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.190 -1.748 1.095 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.036 -1.736 1.410 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.549 -2.285 2.339 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -4.265 -2.691 3.255 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.140 1.010 -2.416 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.407 0.168 -3.643 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.115 0.930 -3.525 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.943 -0.194 -1.873 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.357 0.233 -2.584 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 2.247 0.368 -1.916 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.825 0.629 -3.150 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 2.023 0.361 -4.647 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 4.098 1.141 -3.122 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.776 1.391 -1.986 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.165 1.114 -0.822 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.920 0.610 -0.770 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.835 1.402 0.363 0.00 0.00 -0.297 N ATOM 34 C LIG 1 6.302 1.343 0.243 0.00 0.00 +0.139 C ATOM 35 C LIG 1 7.002 1.348 1.620 0.00 0.00 +0.132 C ATOM 36 C LIG 1 6.211 2.167 2.632 0.00 0.00 +0.034 C ATOM 37 C LIG 1 4.781 1.641 2.799 0.00 0.00 +0.021 C ATOM 38 C LIG 1 4.256 0.862 1.586 0.00 0.00 +0.108 C BRANCH 35 39 ATOM 39 O LIG 1 7.140 0.008 2.110 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 7.625 0.057 2.952 0.00 0.00 +0.210 HD ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5