REMARK Name = BDB023477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.806 0.955 -0.930 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.196 -0.367 -1.427 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.161 -1.055 -2.019 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.188 -2.154 -2.540 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.962 -0.231 -1.875 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.336 -0.530 -2.252 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.361 0.387 -1.946 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.012 1.568 -1.248 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.313 1.846 -0.875 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.309 0.940 -1.212 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.151 1.100 0.561 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.416 0.409 1.548 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.759 0.499 2.901 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.848 1.273 3.289 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.280 1.369 4.951 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.598 1.956 2.338 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.256 1.864 0.985 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.032 3.206 -1.831 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.515 1.876 -1.768 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.806 0.052 -2.336 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.734 1.273 -2.414 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 2.753 -0.481 -3.673 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.659 -0.711 -3.940 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.396 -1.058 -1.396 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 3.518 -0.735 0.034 0.00 0.00 -0.310 NA ATOM 26 H LIG 1 2.831 -0.024 0.284 0.00 0.00 +0.122 HD BRANCH 25 27 ATOM 27 C LIG 1 4.866 -0.339 0.454 0.00 0.00 +0.058 C ATOM 28 C LIG 1 5.796 -1.542 0.616 0.00 0.00 +0.047 C ATOM 29 C LIG 1 7.192 -1.081 1.040 0.00 0.00 +0.161 C ATOM 30 O LIG 1 7.193 0.219 1.635 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 6.111 0.394 2.543 0.00 0.00 +0.161 C ATOM 32 C LIG 1 4.782 0.413 1.792 0.00 0.00 +0.047 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.571 -0.842 -1.441 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.976 -1.547 -0.163 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.979 -0.990 0.566 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.306 -1.593 1.736 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -5.691 -2.739 2.211 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.158 -3.437 3.708 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.684 -3.312 1.446 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -4.321 -2.712 0.241 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9