REMARK Name = BDB030433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.430 -2.009 1.167 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.798 -0.880 1.897 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.021 -0.461 2.907 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.970 -0.182 1.607 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.286 0.859 2.394 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.824 -0.572 0.561 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.485 -1.759 -0.138 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.285 -2.446 0.147 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.387 -2.289 -1.204 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.198 -1.576 -1.782 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.329 -3.629 -1.482 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.963 -4.295 -0.817 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -4.056 -3.967 -2.103 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.000 0.151 0.239 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.566 -0.317 -0.483 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.273 1.539 0.212 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.609 1.957 0.069 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.577 1.035 -0.070 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.973 3.301 0.061 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -4.984 4.268 0.201 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -5.496 6.281 0.193 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -3.650 3.890 0.345 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.300 2.533 0.351 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.877 -2.709 1.448 0.00 0.00 +0.093 C BRANCH 24 27 ATOM 25 C LIG 1 3.595 -0.574 0.189 0.00 0.00 +0.139 A ATOM 26 N LIG 1 2.629 -1.068 0.985 0.00 0.00 -0.235 NA ATOM 27 C LIG 1 2.010 -2.206 0.584 0.00 0.00 +0.048 A ATOM 28 C LIG 1 2.365 -2.875 -0.585 0.00 0.00 +0.024 A ATOM 29 C LIG 1 3.400 -2.362 -1.362 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.038 -1.193 -0.965 0.00 0.00 +0.045 A BRANCH 25 31 ATOM 31 N LIG 1 4.176 0.576 0.766 0.00 0.00 -0.190 N ATOM 32 H LIG 1 3.612 0.807 1.583 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 4.321 1.925 -0.197 0.00 0.00 +0.110 S ATOM 34 O LIG 1 4.616 3.045 0.664 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 3.251 1.979 -1.161 0.00 0.00 -0.138 OA BRANCH 33 37 ATOM 36 C LIG 1 6.966 1.525 -0.262 0.00 0.00 +0.129 C ATOM 37 N LIG 1 5.727 1.583 -1.052 0.00 0.00 -0.180 NA ATOM 38 H LIG 1 5.792 2.249 -1.824 0.00 0.00 +0.149 HD ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 8