REMARK Name = BDB030904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.258 0.984 0.608 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -3.359 -0.395 0.909 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -2.206 -1.188 0.770 0.00 0.00 +0.063 A ATOM 4 C LIG 1 -0.992 -0.677 0.311 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.060 -1.761 0.269 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.713 -2.882 0.741 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.919 0.692 -0.009 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.003 -2.526 1.031 0.00 0.00 -0.359 N ATOM 9 H LIG 1 -2.716 -3.140 1.403 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.050 1.508 0.148 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.339 -1.748 -0.124 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.833 -2.500 -1.164 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.182 -2.351 -1.381 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.976 -1.536 -0.660 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.404 -0.843 0.329 0.00 0.00 +0.216 A ATOM 16 N LIG 1 2.103 -0.911 0.614 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.016 -3.406 -2.008 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.643 -4.546 -1.364 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.127 -2.840 -2.481 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.685 -3.832 -3.121 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 4.147 0.009 1.129 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.466 0.608 1.587 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 5.264 0.693 0.483 0.00 0.00 +0.087 C ATOM 24 C LIG 1 6.563 -0.141 0.561 0.00 0.00 +0.103 C ATOM 25 N LIG 1 7.745 0.497 -0.043 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 7.919 0.090 -0.963 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 7.632 1.949 -0.169 0.00 0.00 +0.081 C ATOM 28 C LIG 1 6.916 2.575 1.022 0.00 0.00 +0.017 C ATOM 29 C LIG 1 5.487 2.050 1.179 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -4.584 3.112 0.574 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -4.405 1.781 0.807 0.00 0.00 -0.250 N ATOM 32 H LIG 1 -5.213 1.315 1.202 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -3.785 3.911 0.113 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -6.184 4.812 0.756 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -5.854 3.434 0.943 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 S LIG 1 -4.867 -1.173 1.460 0.00 0.00 -0.119 S BRANCH 36 37 ATOM 37 C LIG 1 -5.746 -1.327 -0.147 0.00 0.00 +0.045 C ATOM 38 C LIG 1 -5.220 -2.522 -0.937 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -7.238 -1.484 0.137 0.00 0.00 +0.019 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8