REMARK Name = BDB038973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.880 -0.763 -1.431 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.571 -1.212 -1.448 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.582 -0.413 -0.740 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.149 -0.765 -1.055 0.00 0.00 +0.002 A ATOM 5 C LIG 1 1.804 -1.846 -1.909 0.00 0.00 -0.021 A ATOM 6 C LIG 1 0.454 -2.093 -2.213 0.00 0.00 +0.047 A ATOM 7 C LIG 1 -0.580 -1.330 -1.655 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -0.224 -0.305 -0.773 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.953 0.597 -0.021 0.00 0.00 -0.326 N ATOM 10 C LIG 1 -0.057 1.462 0.585 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.180 1.064 0.357 0.00 0.00 -0.232 NA ATOM 12 CL LIG 1 -0.014 -3.353 -3.305 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 2.914 -2.664 -2.531 0.00 0.00 +0.056 C ATOM 14 C LIG 1 1.101 -0.010 -0.487 0.00 0.00 +0.094 A ATOM 15 C LIG 1 4.212 -2.592 -1.732 0.00 0.00 +0.116 C ATOM 16 O LIG 1 6.225 0.328 -0.993 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 -0.366 2.724 1.357 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -1.185 2.494 2.636 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -2.300 3.520 2.827 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -1.794 4.937 2.596 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -1.152 5.133 1.221 0.00 0.00 +0.001 C ATOM 22 C LIG 1 -0.920 3.833 0.452 0.00 0.00 +0.011 C ENDBRANCH 10 17 BRANCH 1 24 ATOM 23 C LIG 1 8.110 -1.231 -1.971 0.00 0.00 +0.282 C ATOM 24 O LIG 1 6.751 -1.667 -1.960 0.00 0.00 -0.454 OA ENDBRANCH 1 24 BRANCH 9 25 ATOM 25 C LIG 1 -2.409 0.610 0.072 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 C LIG 1 -2.965 -0.406 1.090 0.00 0.00 +0.147 C BRANCH 26 27 ATOM 27 C LIG 1 -3.208 -1.792 0.515 0.00 0.00 -0.032 A ATOM 28 C LIG 1 -2.442 -2.877 0.966 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -2.629 -4.152 0.430 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.587 -4.361 -0.558 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.362 -3.296 -1.010 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.175 -2.019 -0.478 0.00 0.00 +0.004 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -4.211 0.144 1.757 0.00 0.00 +0.314 C ATOM 34 O LIG 1 -4.505 0.023 2.936 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.051 0.789 0.920 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -5.816 1.021 1.492 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 26 ENDBRANCH 9 25 TORSDOF 7