REMARK Name = BDB017889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.004 0.932 0.769 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.921 1.823 0.856 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.703 1.434 0.319 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.435 2.169 0.297 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.516 1.340 -0.274 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.087 0.114 -0.807 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.301 3.302 0.718 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.503 0.212 -0.310 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.553 -0.669 -0.408 0.00 0.00 +0.132 A ATOM 10 F LIG 1 2.398 -1.859 -1.000 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.795 -0.317 0.124 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 0.086 0.074 -2.351 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.048 -1.152 -3.034 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.026 -1.210 -4.431 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.141 -0.043 -5.169 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.169 -0.114 -6.887 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.295 1.180 -4.523 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.276 1.238 -3.126 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 6.337 1.625 0.160 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.391 1.269 1.312 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.419 2.388 2.362 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.917 0.101 1.954 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.271 -0.173 2.628 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.622 -1.028 -0.326 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.670 -1.234 1.081 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -0.889 -2.709 1.345 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -0.350 -3.283 2.641 0.00 0.00 +0.012 C ATOM 28 C LIG 1 0.326 -3.617 1.342 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -2.184 -3.269 0.815 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -3.275 -2.577 1.408 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -4.039 -3.178 1.379 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.874 1.780 -0.594 0.00 0.00 +0.148 C BRANCH 32 33 ATOM 33 C LIG 1 -2.895 1.481 0.488 0.00 0.00 -0.005 A ATOM 34 C LIG 1 -4.149 0.872 0.258 0.00 0.00 +0.094 A ATOM 35 C LIG 1 -5.035 0.623 1.321 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -4.692 0.988 2.618 0.00 0.00 +0.043 A ATOM 37 CL LIG 1 -5.777 0.672 3.914 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -3.486 1.628 2.866 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -2.606 1.881 1.811 0.00 0.00 +0.008 A BRANCH 34 40 ATOM 40 S LIG 1 -4.754 0.487 -1.381 0.00 0.00 -0.006 S ATOM 41 O LIG 1 -4.308 1.541 -2.271 0.00 0.00 -0.170 OA ATOM 42 O LIG 1 -6.172 0.191 -1.270 0.00 0.00 -0.170 OA ATOM 43 C LIG 1 -3.942 -1.024 -1.815 0.00 0.00 +0.200 C ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11