REMARK Name = BDB025773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.414 -0.583 0.158 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.597 0.567 0.030 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.792 0.443 -0.094 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.416 -0.819 -0.094 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.585 -1.942 0.039 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.114 -3.175 0.030 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.800 -1.836 0.162 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.118 -2.943 -1.330 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.654 -1.514 -1.143 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.623 -1.360 -0.036 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.664 -2.373 0.004 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.033 -0.921 1.251 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.681 -1.493 2.520 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.492 -1.113 1.343 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.813 -0.415 0.235 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.490 -0.485 -1.082 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.875 -0.945 -0.229 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.641 -1.841 0.489 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.983 -1.971 0.384 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.625 -1.173 -0.483 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.975 -0.271 -1.234 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.633 -0.176 -1.091 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.991 -1.302 -0.632 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.678 -0.245 -1.377 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.187 -0.532 -1.402 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.785 -0.596 -0.097 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.871 -1.015 0.929 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.761 -1.956 0.430 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.280 1.802 0.062 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.273 1.670 0.236 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.759 3.073 -0.020 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.425 3.370 -0.123 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.758 4.176 0.050 0.00 0.00 +0.041 A ATOM 34 C LIG 1 -3.059 4.035 -0.453 0.00 0.00 +0.033 A ATOM 35 C LIG 1 -3.952 5.104 -0.367 0.00 0.00 +0.044 A ATOM 36 CL LIG 1 -5.550 4.926 -0.981 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -3.565 6.312 0.206 0.00 0.00 +0.058 A ATOM 38 C LIG 1 -2.268 6.445 0.685 0.00 0.00 +0.126 A ATOM 39 F LIG 1 -1.887 7.606 1.231 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -1.360 5.395 0.610 0.00 0.00 +0.051 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5