REMARK Name = BDB020783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.329 1.218 -0.186 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -3.189 1.955 -0.542 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.941 1.431 -0.235 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.625 1.990 -0.522 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.324 1.055 -0.132 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.284 -0.048 0.637 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.450 3.091 -1.009 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.756 0.226 0.422 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -2.865 -0.512 0.771 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.740 -1.696 1.383 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.140 -0.024 0.476 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 0.010 -0.033 2.149 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.084 -1.217 2.907 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.150 -1.221 4.285 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.464 -0.033 4.936 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.750 -0.035 6.631 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.533 1.158 4.221 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.296 1.160 2.843 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 -6.401 2.202 0.832 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -5.748 1.709 -0.464 0.00 0.00 +0.085 C ATOM 21 C LIG 1 -5.856 2.799 -1.538 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 -6.522 0.600 -0.939 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -6.041 0.217 -1.694 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.074 -1.306 -0.010 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 1.263 -1.780 -0.108 0.00 0.00 +0.179 C BRANCH 25 26 ATOM 26 C LIG 1 1.233 -3.251 -0.464 0.00 0.00 +0.070 C ATOM 27 C LIG 1 2.434 -4.085 -0.032 0.00 0.00 +0.019 C ATOM 28 C LIG 1 1.119 -4.272 0.662 0.00 0.00 +0.019 C BRANCH 26 29 ATOM 29 C LIG 1 0.636 -3.585 -1.793 0.00 0.00 +0.219 C ATOM 30 O LIG 1 1.307 -3.597 -2.815 0.00 0.00 -0.275 OA ATOM 31 N LIG 1 -0.702 -3.841 -1.777 0.00 0.00 -0.329 N ATOM 32 H LIG 1 -1.251 -3.559 -0.975 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -1.162 -3.910 -2.674 0.00 0.00 +0.145 HD ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 34 ATOM 34 C LIG 1 1.742 1.403 -0.085 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 2.518 1.184 -1.380 0.00 0.00 -0.005 A ATOM 36 C LIG 1 3.900 0.866 -1.382 0.00 0.00 +0.094 A ATOM 37 C LIG 1 4.596 0.672 -2.584 0.00 0.00 +0.047 A ATOM 38 C LIG 1 3.930 0.817 -3.798 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 4.788 0.589 -5.271 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 2.584 1.155 -3.827 0.00 0.00 +0.020 A ATOM 41 C LIG 1 1.888 1.341 -2.630 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 4.774 0.701 0.166 0.00 0.00 -0.006 S ATOM 43 O LIG 1 4.392 -0.595 0.695 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 4.512 1.918 0.910 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 6.511 0.665 -0.172 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10