REMARK Name = BDB023758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.341 -0.326 1.715 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.057 -1.084 0.829 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.026 -0.274 0.265 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.929 -0.848 -0.714 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.708 -2.204 -0.874 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.432 -3.043 -1.788 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.100 -4.448 -1.314 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.696 -4.324 -0.727 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.671 -2.901 -0.253 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -4.770 -0.205 -1.332 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.882 1.025 0.819 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -1.811 -2.399 0.582 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -1.828 0.960 1.715 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.655 2.231 0.592 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.048 3.408 0.153 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -1.726 3.459 -0.073 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -3.814 4.546 -0.066 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -3.232 5.680 -0.490 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -5.193 4.541 0.151 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -5.824 3.373 0.597 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.042 2.222 0.811 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -7.286 3.260 0.876 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -7.770 2.245 1.364 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -8.076 4.330 0.580 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -7.680 5.196 0.229 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.062 4.281 0.796 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -5.889 5.703 -0.080 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -5.242 6.372 -0.384 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.258 -0.815 2.548 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 1.230 -1.484 0.743 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.392 -1.973 0.420 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 1.090 -0.687 1.867 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.951 0.057 2.334 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 4.710 -1.188 -0.636 0.00 0.00 +0.123 A ATOM 35 N LIG 1 4.587 -1.899 -1.779 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.387 -2.445 -2.078 0.00 0.00 +0.134 A ATOM 37 C LIG 1 2.264 -2.329 -1.281 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 0.791 -3.065 -1.788 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 2.372 -1.608 -0.092 0.00 0.00 +0.057 A ATOM 40 C LIG 1 3.615 -1.051 0.225 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 6.445 0.534 1.783 0.00 0.00 +0.030 C ATOM 42 C LIG 1 6.011 0.690 0.323 0.00 0.00 +0.097 C ATOM 43 N LIG 1 5.957 -0.647 -0.317 0.00 0.00 -0.308 N ATOM 44 C LIG 1 7.019 -0.911 -1.308 0.00 0.00 +0.135 C ATOM 45 C LIG 1 8.350 -0.311 -0.834 0.00 0.00 +0.179 C ATOM 46 O LIG 1 8.311 1.102 -0.578 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 6.980 1.619 -0.447 0.00 0.00 +0.182 C ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7