REMARK Name = BDB030439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.053 3.043 -0.716 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.362 3.227 -1.406 0.00 0.00 +0.256 A ATOM 3 O LIG 1 1.378 3.713 -2.536 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 2.503 2.807 -0.715 0.00 0.00 -0.299 N ATOM 5 C LIG 1 3.780 2.926 -1.408 0.00 0.00 +0.154 C ATOM 6 C LIG 1 2.458 2.201 0.554 0.00 0.00 +0.118 A ATOM 7 C LIG 1 1.257 2.121 1.177 0.00 0.00 +0.075 A ATOM 8 C LIG 1 0.048 2.580 0.541 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 1.145 1.478 2.519 0.00 0.00 +0.245 C ATOM 10 O LIG 1 1.653 1.934 3.534 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.383 0.345 2.531 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.341 -0.181 3.391 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.025 -0.092 1.681 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 3.610 1.696 1.147 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.389 2.350 1.116 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.088 0.372 0.941 0.00 0.00 +0.068 A ATOM 17 C LIG 1 5.409 0.063 1.305 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.214 1.043 1.746 0.00 0.00 -0.204 F ATOM 19 C LIG 1 5.923 -1.227 1.200 0.00 0.00 +0.054 A ATOM 20 C LIG 1 5.099 -2.247 0.736 0.00 0.00 +0.016 A ATOM 21 I LIG 1 5.840 -4.181 0.574 0.00 0.00 -0.044 I ATOM 22 C LIG 1 3.777 -1.978 0.383 0.00 0.00 +0.016 A ATOM 23 C LIG 1 3.273 -0.676 0.494 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -1.207 3.296 -1.500 0.00 0.00 +0.078 C BRANCH 24 28 ATOM 25 C LIG 1 -2.341 -0.242 -2.171 0.00 0.00 +0.175 A ATOM 26 C LIG 1 -2.199 0.985 -1.536 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -2.578 1.143 -0.259 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -1.609 2.038 -2.234 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -1.259 1.823 -3.571 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -1.500 0.575 -4.134 0.00 0.00 +0.113 A ATOM 31 N LIG 1 -2.029 -0.473 -3.459 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 -2.753 -1.409 -1.482 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -2.969 -2.112 -2.190 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -1.563 -2.045 -0.486 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -0.879 -3.069 -1.234 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -0.848 -1.011 0.227 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -2.532 -2.834 0.611 0.00 0.00 -0.175 NA ATOM 38 H LIG 1 -2.960 -3.686 0.241 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 -3.423 -2.045 1.482 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 C LIG 1 -4.866 -2.113 0.971 0.00 0.00 +0.176 C BRANCH 40 42 ATOM 41 C LIG 1 -5.649 -4.173 1.875 0.00 0.00 +0.194 C ATOM 42 O LIG 1 -5.267 -3.464 0.703 0.00 0.00 -0.382 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11