REMARK Name = BDB023558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.933 1.179 0.901 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.285 -0.063 0.810 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.071 -0.086 0.510 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.958 -1.242 0.422 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.244 -0.757 0.245 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -2.263 0.692 -0.001 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.573 -2.392 0.497 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.826 1.055 0.285 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.207 2.280 0.390 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.901 3.411 0.216 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.156 2.349 0.695 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.299 1.331 0.946 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.597 1.648 0.504 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.551 2.183 1.375 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.226 2.402 2.709 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.403 3.042 3.788 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.957 2.085 3.181 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.004 1.547 2.309 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.416 1.307 1.276 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.512 1.693 2.763 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 3.991 2.401 0.547 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 3.675 2.321 -0.366 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.301 0.031 1.042 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 8.187 -1.153 -1.567 0.00 0.00 +0.105 C ATOM 25 N LIG 1 6.810 -1.602 -1.743 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 6.266 -2.134 -0.478 0.00 0.00 +0.099 C ATOM 27 C LIG 1 4.740 -1.938 -0.348 0.00 0.00 +0.100 C ATOM 28 N LIG 1 4.315 -0.517 -0.339 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 5.180 0.282 -1.242 0.00 0.00 +0.100 C ATOM 30 C LIG 1 5.949 -0.544 -2.302 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.587 0.823 -1.389 0.00 0.00 -0.346 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.408 2.115 -1.977 0.00 0.00 +0.185 C BRANCH 32 33 ATOM 33 C LIG 1 -3.093 2.195 -3.328 0.00 0.00 +0.081 C ATOM 34 C LIG 1 -4.326 1.356 -3.622 0.00 0.00 +0.025 C ATOM 35 C LIG 1 -3.019 1.004 -4.268 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 C LIG 1 -3.021 3.509 -3.925 0.00 0.00 +0.072 C ATOM 37 N LIG 1 -2.957 4.566 -4.396 0.00 0.00 -0.196 NA ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 38 ATOM 38 C LIG 1 -3.307 -1.635 -0.231 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -3.786 -2.639 0.796 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -3.727 -3.954 0.457 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -4.137 -4.862 1.375 0.00 0.00 +0.130 A ATOM 42 C LIG 1 -4.643 -4.525 2.620 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -4.726 -3.173 2.946 0.00 0.00 +0.022 A ATOM 44 C LIG 1 -4.292 -2.219 2.027 0.00 0.00 +0.026 A BRANCH 42 45 ATOM 45 C LIG 1 -5.064 -5.539 3.532 0.00 0.00 +0.101 C ATOM 46 N LIG 1 -5.411 -6.359 4.276 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12