REMARK Name = BDB007393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.835 -1.133 -0.792 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.117 -0.369 0.527 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.300 0.576 0.176 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -4.250 0.968 1.294 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.088 2.322 1.590 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.807 2.972 2.571 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.747 2.217 3.270 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.955 0.861 2.971 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.683 2.963 4.508 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.159 2.886 0.737 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.890 3.859 0.713 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -5.209 0.229 1.969 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.679 1.961 -0.177 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.885 2.212 -1.067 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -3.971 -0.107 -1.027 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -2.876 -0.742 -1.777 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -2.438 -0.052 -2.408 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -2.331 -1.295 1.720 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.801 -0.928 2.968 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.105 0.215 3.066 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.986 -1.723 4.097 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.325 -1.257 5.616 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.709 -2.908 4.001 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -3.249 -3.290 2.773 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.066 -2.489 1.642 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 0.610 -1.232 -0.539 0.00 0.00 -0.311 N ATOM 27 H LIG 1 0.400 -1.530 0.404 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.429 -0.820 -1.354 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -0.253 -0.283 -2.445 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 4.733 -0.141 -0.014 0.00 0.00 +0.177 C ATOM 31 C LIG 1 4.400 -1.564 -0.466 0.00 0.00 +0.046 C ATOM 32 C LIG 1 2.940 -1.915 -0.203 0.00 0.00 +0.026 C ATOM 33 C LIG 1 1.992 -0.903 -0.857 0.00 0.00 +0.073 C ATOM 34 C LIG 1 2.324 0.528 -0.412 0.00 0.00 +0.026 C ATOM 35 C LIG 1 3.788 0.872 -0.668 0.00 0.00 +0.046 C BRANCH 30 36 ATOM 36 O LIG 1 6.088 0.129 -0.416 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 6.749 1.087 0.300 0.00 0.00 +0.325 C ATOM 38 O LIG 1 6.280 1.708 1.244 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 C LIG 1 8.184 1.273 -0.232 0.00 0.00 +0.163 C BRANCH 39 41 ATOM 40 C LIG 1 9.179 0.129 1.810 0.00 0.00 +0.009 C ATOM 41 C LIG 1 9.114 0.148 0.279 0.00 0.00 +0.010 C ATOM 42 C LIG 1 10.539 0.288 -0.271 0.00 0.00 +0.009 C ENDBRANCH 39 41 BRANCH 39 43 ATOM 43 N LIG 1 8.167 1.322 -1.716 0.00 0.00 -0.318 NA ATOM 44 H LIG 1 7.562 2.088 -2.012 0.00 0.00 +0.119 HD ATOM 45 H LIG 1 7.712 0.471 -2.054 0.00 0.00 +0.119 HD ENDBRANCH 39 43 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 46 ATOM 46 C LIG 1 -4.846 0.820 -1.900 0.00 0.00 +0.026 C BRANCH 46 47 ATOM 47 C LIG 1 -5.819 0.148 -2.914 0.00 0.00 -0.036 C ATOM 48 C LIG 1 -5.081 -0.674 -3.980 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -6.835 -0.756 -2.192 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -6.600 1.271 -3.630 0.00 0.00 +0.010 C ENDBRANCH 46 47 ENDBRANCH 15 46 TORSDOF 10