REMARK Name = BDB023643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.856 -0.569 0.222 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.057 -0.202 1.317 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.323 -0.288 1.191 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.339 0.093 2.167 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.560 -0.090 1.562 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.470 -0.692 0.226 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.087 0.491 3.288 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.968 -0.720 0.037 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.193 -1.040 -1.056 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.755 -1.408 -2.213 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.201 -0.969 -0.971 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.231 0.157 -0.806 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.680 1.350 -1.321 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.392 2.150 -2.221 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.675 1.780 -2.611 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.562 2.778 -3.694 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.251 0.619 -2.108 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.538 -0.179 -1.209 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.397 -0.477 0.272 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 20 C LIG 1 5.438 -1.153 1.766 0.00 0.00 +0.007 C ATOM 21 C LIG 1 3.946 -0.854 1.676 0.00 0.00 +0.037 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 O LIG 1 3.891 -1.427 -0.686 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.814 -2.308 -0.282 0.00 0.00 +0.211 HD ENDBRANCH 19 22 BRANCH 19 24 ATOM 24 C LIG 1 3.784 0.977 -0.180 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.215 1.332 -0.252 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 5.927 0.645 -1.346 0.00 0.00 +0.115 C ATOM 27 C LIG 1 7.224 1.449 -1.419 0.00 0.00 +0.130 C ATOM 28 C LIG 1 6.792 2.884 -1.146 0.00 0.00 +0.048 C ATOM 29 C LIG 1 5.397 2.764 -0.535 0.00 0.00 +0.087 C BRANCH 27 30 ATOM 30 O LIG 1 8.121 1.028 -0.388 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 7.577 0.989 0.423 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -3.022 -2.002 0.412 0.00 0.00 -0.342 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.838 -2.973 -0.622 0.00 0.00 +0.149 C ATOM 34 C LIG 1 -4.065 -3.886 -0.676 0.00 0.00 +0.191 C ATOM 35 O LIG 1 -3.839 -4.987 0.221 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -2.504 -4.882 0.723 0.00 0.00 +0.162 C ATOM 37 C LIG 1 -1.762 -3.960 -0.221 0.00 0.00 +0.062 C ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 38 ATOM 38 C LIG 1 -3.820 0.154 2.256 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C LIG 1 -4.529 1.427 1.830 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -5.848 1.340 1.546 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -6.450 2.476 1.124 0.00 0.00 +0.134 A ATOM 42 C LIG 1 -5.799 3.678 0.984 0.00 0.00 +0.077 A ATOM 43 CL LIG 1 -6.593 5.088 0.435 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 -4.465 3.669 1.316 0.00 0.00 +0.134 A ATOM 45 N LIG 1 -3.807 2.568 1.740 0.00 0.00 -0.237 NA ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11