REMARK Name = BDB017844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.693 0.827 1.531 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.229 1.172 0.253 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.052 0.596 -0.199 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.358 0.832 -1.461 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.191 0.090 -1.438 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.085 -0.771 -0.247 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.770 1.565 -2.340 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.311 -0.317 0.539 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.744 -0.665 1.809 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.932 -0.099 2.292 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.221 -2.282 -0.539 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.120 -3.241 0.438 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.033 -4.611 0.203 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.556 -5.050 -1.008 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.748 -6.734 -1.300 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.938 -4.130 -1.978 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.783 -2.760 -1.741 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.504 2.664 1.430 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.983 1.397 2.120 0.00 0.00 +0.085 C ATOM 20 C LIG 1 6.083 0.330 2.123 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 4.737 1.764 3.485 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 3.889 2.240 3.501 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.013 -0.348 0.556 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.296 -0.902 0.289 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -3.389 -0.044 0.907 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -3.219 0.405 2.348 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -3.124 1.414 1.240 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 -4.777 -0.416 0.452 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 -5.044 -1.760 0.829 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -5.987 -1.917 0.654 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.742 0.104 -2.551 0.00 0.00 +0.146 C BRANCH 31 32 ATOM 32 C LIG 1 -1.845 1.138 -2.461 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -1.617 2.433 -1.971 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -2.649 3.375 -1.930 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -3.915 3.035 -2.396 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -5.190 4.188 -2.332 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -4.155 1.767 -2.917 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -3.123 0.827 -2.956 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10