REMARK Name = BDB054605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.280 0.630 -0.165 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.076 -0.239 0.596 0.00 0.00 +0.139 A ATOM 3 C LIG 1 -3.447 0.004 0.752 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.056 1.084 0.109 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.278 1.931 -0.678 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.902 1.706 -0.814 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.090 1.343 -0.183 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.161 0.386 -0.325 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 3.367 2.077 -0.050 0.00 0.00 -0.186 N ATOM 10 H LIG 1 3.023 2.958 0.316 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.524 1.007 -0.347 0.00 0.00 +0.256 C ATOM 12 O LIG 1 2.921 -0.098 -0.677 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 4.993 2.109 -0.380 0.00 0.00 +0.045 S ATOM 14 O LIG 1 5.181 1.770 -1.771 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 5.435 3.387 0.139 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.646 0.816 0.678 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 7.168 0.857 0.802 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.954 0.577 -0.483 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.556 -1.065 -2.295 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.662 -0.792 -1.095 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.464 -1.286 1.257 0.00 0.00 -0.454 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.025 -2.535 1.101 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -2.273 -3.313 2.236 0.00 0.00 +0.084 A ATOM 24 CL LIG 1 -1.954 -2.713 3.823 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 -2.805 -4.598 2.103 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -3.074 -5.130 0.831 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -2.810 -4.347 -0.303 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -2.278 -3.061 -0.171 0.00 0.00 +0.048 A BRANCH 26 29 ATOM 29 C LIG 1 -3.670 -6.511 0.694 0.00 0.00 +0.417 C ATOM 30 F LIG 1 -5.027 -6.497 0.791 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.233 -7.375 1.651 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.385 -7.101 -0.500 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -5.397 1.197 0.343 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.129 2.216 -0.339 0.00 0.00 +0.257 C BRANCH 34 35 ATOM 35 C LIG 1 -6.113 3.531 0.441 0.00 0.00 +0.200 C BRANCH 35 36 ATOM 36 O LIG 1 -6.747 4.588 -0.278 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -8.165 4.558 -0.177 0.00 0.00 +0.194 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 14