REMARK Name = BDB031982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.397 1.334 -0.955 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.773 2.321 -1.783 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.073 2.909 -2.870 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -2.129 2.913 -1.612 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -2.479 3.831 -2.353 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.925 2.386 -0.599 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -4.208 3.042 -0.353 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.555 1.288 0.195 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.309 0.772 0.028 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.908 -0.369 0.917 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.273 -1.411 0.280 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.056 -1.325 -0.706 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.186 -0.362 2.114 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 0.205 -2.557 0.983 0.00 0.00 +0.073 C ATOM 15 C LIG 1 1.567 -2.554 1.619 0.00 0.00 +0.024 C ATOM 16 C LIG 1 1.310 -3.400 0.407 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.452 0.786 1.144 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.949 0.423 1.971 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.453 -0.184 0.832 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.105 -0.845 1.888 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.727 -0.599 3.152 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.129 -1.762 1.668 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.534 -2.021 0.363 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.060 -3.384 0.004 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -5.925 -1.363 -0.707 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.896 -0.443 -0.471 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.850 0.738 -1.064 0.00 0.00 -0.455 OA BRANCH 27 33 ATOM 28 C LIG 1 4.270 0.993 0.151 0.00 0.00 +0.071 A ATOM 29 C LIG 1 4.173 2.012 1.110 0.00 0.00 +0.064 A ATOM 30 CL LIG 1 5.561 2.538 1.992 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 2.948 2.636 1.350 0.00 0.00 +0.025 A ATOM 32 C LIG 1 1.810 2.242 0.640 0.00 0.00 +0.048 A ATOM 33 C LIG 1 1.901 1.223 -0.313 0.00 0.00 +0.130 A ATOM 34 C LIG 1 3.130 0.600 -0.552 0.00 0.00 +0.072 A BRANCH 28 35 ATOM 35 N LIG 1 5.516 0.299 -0.069 0.00 0.00 -0.205 N ATOM 36 H LIG 1 6.307 0.871 0.241 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 5.672 -1.178 0.731 0.00 0.00 +0.109 S ATOM 38 O LIG 1 7.048 -1.589 0.606 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 5.012 -1.115 2.011 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 5.312 -2.486 -1.571 0.00 0.00 +0.129 C ATOM 41 N LIG 1 4.749 -2.178 -0.250 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 4.512 -3.016 0.283 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 33 ENDBRANCH 1 27 TORSDOF 9