REMARK Name = BDB023541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.093 0.873 -0.630 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.423 1.378 0.503 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.062 1.153 0.626 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.161 1.536 1.716 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.114 1.124 1.364 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.117 0.359 0.114 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.526 2.065 2.747 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.325 0.440 -0.310 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.962 -0.059 -1.423 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.290 -0.774 -2.333 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.333 0.151 -1.588 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.018 0.991 -0.960 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.081 2.389 -1.132 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.894 2.959 -2.116 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.646 2.141 -2.952 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.656 2.844 -4.154 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.586 0.757 -2.820 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.773 0.186 -1.837 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.602 1.072 -0.806 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.954 1.665 -2.176 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.734 -3.497 -1.186 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.122 -2.283 -0.700 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.903 -2.134 0.616 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.342 -0.928 0.708 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.192 -0.289 -0.551 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.723 -1.208 -1.440 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 5.087 2.002 0.167 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 6.058 1.968 0.121 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.596 -0.958 0.414 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.680 -1.879 0.999 0.00 0.00 +0.185 C BRANCH 30 31 ATOM 31 C LIG 1 -1.435 -3.125 1.398 0.00 0.00 +0.081 C ATOM 32 C LIG 1 -2.160 -3.140 2.732 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -0.904 -3.946 2.561 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 C LIG 1 -2.033 -3.845 0.299 0.00 0.00 +0.072 C ATOM 35 N LIG 1 -2.516 -4.431 -0.578 0.00 0.00 -0.196 NA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.196 1.103 2.341 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.570 1.430 1.800 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -3.891 2.743 1.671 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -5.100 3.044 1.137 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -6.019 2.093 0.724 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -5.682 0.750 0.875 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -4.445 0.412 1.421 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -7.271 2.489 0.164 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -8.293 2.809 -0.284 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11