REMARK Name = BDB025690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.077 -0.921 0.066 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.521 0.380 0.077 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.864 0.565 0.066 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.740 -0.538 0.043 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.161 -1.820 0.044 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.940 -2.913 0.011 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.220 -2.018 0.058 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.779 -3.370 -1.165 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.560 -1.851 -1.142 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.226 -1.175 -0.014 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.676 -1.201 -0.040 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.588 -1.374 1.307 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.275 -2.391 2.228 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.062 -1.705 1.229 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.482 -1.034 0.056 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.034 -1.515 -1.233 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.199 -0.347 0.015 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.096 -1.135 0.708 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.439 -0.979 0.692 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.947 0.016 -0.051 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.164 0.841 -0.760 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.827 0.644 -0.713 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.315 0.207 -0.060 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.906 1.026 -1.124 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.909 0.191 -1.935 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.980 -0.356 -1.149 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.619 -0.592 0.222 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.130 -0.913 0.418 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.471 1.421 0.108 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.416 1.042 0.157 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.268 2.778 0.152 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -0.185 3.350 0.186 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.513 3.599 0.195 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -3.711 3.168 -0.389 0.00 0.00 +0.033 A ATOM 35 C LIG 1 -4.848 3.970 -0.303 0.00 0.00 +0.043 A ATOM 36 CL LIG 1 -6.320 3.431 -1.012 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -4.806 5.200 0.348 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -3.609 5.632 0.911 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -3.548 7.151 1.715 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -2.462 4.844 0.836 0.00 0.00 +0.033 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5