REMARK Name = BDB058418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 1.403 -0.660 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.054 0.752 0.113 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -1.347 1.295 0.304 0.00 0.00 +0.020 A ATOM 4 C LIG 1 -1.629 2.511 -0.340 0.00 0.00 +0.164 A ATOM 5 F LIG 1 -2.843 3.075 -0.252 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.665 3.160 -1.105 0.00 0.00 +0.161 A ATOM 7 F LIG 1 -0.956 4.321 -1.708 0.00 0.00 -0.202 F ATOM 8 C LIG 1 0.605 2.619 -1.265 0.00 0.00 +0.064 A ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -2.429 0.578 1.136 0.00 0.00 +0.093 C ATOM 10 C LIG 1 -3.287 -0.195 0.164 0.00 0.00 +0.041 C ATOM 11 C LIG 1 -4.711 -0.571 0.516 0.00 0.00 +0.053 C ATOM 12 S LIG 1 -5.386 0.022 2.024 0.00 0.00 -0.082 S ATOM 13 C LIG 1 -4.364 1.401 2.324 0.00 0.00 +0.148 C ATOM 14 C LIG 1 -4.432 0.417 -0.605 0.00 0.00 +0.028 C ATOM 15 N LIG 1 -3.154 1.564 1.939 0.00 0.00 -0.252 NA ATOM 16 C LIG 1 -1.815 -0.414 2.160 0.00 0.00 +0.042 C BRANCH 13 17 ATOM 17 N LIG 1 -4.963 2.354 3.082 0.00 0.00 -0.338 N ATOM 18 H LIG 1 -5.681 2.013 3.707 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -4.299 2.994 3.500 0.00 0.00 +0.144 HD ENDBRANCH 13 17 BRANCH 11 20 ATOM 20 C LIG 1 -5.178 -1.972 0.142 0.00 0.00 +0.177 C BRANCH 20 21 ATOM 21 O LIG 1 -6.108 -1.957 -0.948 0.00 0.00 -0.382 OA ATOM 22 C LIG 1 -7.420 -1.582 -0.552 0.00 0.00 +0.194 C ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 3 9 BRANCH 1 24 ATOM 23 C LIG 1 2.769 -0.276 -0.400 0.00 0.00 +0.268 C ATOM 24 N LIG 1 2.216 0.900 -0.871 0.00 0.00 -0.280 N ATOM 25 H LIG 1 2.850 1.456 -1.444 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.230 -1.125 0.297 0.00 0.00 -0.268 OA BRANCH 23 30 ATOM 27 C LIG 1 6.732 -0.841 -1.588 0.00 0.00 +0.234 A ATOM 28 N LIG 1 6.183 -1.807 -0.818 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 4.894 -1.593 -0.444 0.00 0.00 +0.147 A ATOM 30 C LIG 1 4.184 -0.466 -0.834 0.00 0.00 +0.144 A ATOM 31 N LIG 1 4.727 0.510 -1.620 0.00 0.00 -0.244 NA ATOM 32 C LIG 1 6.016 0.285 -1.983 0.00 0.00 +0.178 A BRANCH 27 33 ATOM 33 O LIG 1 8.027 -0.954 -2.039 0.00 0.00 -0.462 OA BRANCH 33 34 ATOM 34 C LIG 1 8.778 -2.013 -1.438 0.00 0.00 +0.319 C BRANCH 34 36 ATOM 35 C LIG 1 9.865 -1.220 0.870 0.00 0.00 +0.007 C ATOM 36 C LIG 1 9.377 -1.576 -0.168 0.00 0.00 -0.065 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 23 30 ENDBRANCH 1 24 TORSDOF 9