REMARK Name = BDB031469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.256 0.558 0.207 0.00 0.00 +0.192 C ATOM 2 N LIG 1 1.956 -0.643 0.660 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.075 -1.655 1.002 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.320 -2.723 1.530 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.277 -1.196 0.669 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -1.478 -1.873 0.792 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.663 -1.206 0.429 0.00 0.00 -0.011 A ATOM 8 C LIG 1 -2.571 0.129 -0.049 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.343 0.794 -0.157 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.193 0.115 0.212 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.663 0.982 -1.215 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.849 0.025 -2.234 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.216 0.409 -3.527 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.391 1.756 -3.825 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 2.855 2.228 -5.413 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 2.193 2.724 -2.846 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.826 2.340 -1.552 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 0.943 1.555 2.409 0.00 0.00 +0.197 C ATOM 19 O LIG 1 1.534 1.630 1.119 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 -4.031 -1.899 0.534 0.00 0.00 +0.116 C ATOM 21 C LIG 1 -4.529 -2.218 -0.886 0.00 0.00 +0.052 C BRANCH 20 22 ATOM 22 C LIG 1 -4.999 -1.108 1.388 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -4.766 -0.911 2.740 0.00 0.00 +0.120 A ATOM 24 N LIG 1 -5.576 -0.211 3.560 0.00 0.00 -0.243 NA ATOM 25 C LIG 1 -6.666 0.315 2.988 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -7.004 0.203 1.696 0.00 0.00 -0.243 NA ATOM 27 C LIG 1 -6.156 -0.509 0.924 0.00 0.00 +0.120 A ENDBRANCH 20 22 BRANCH 20 28 ATOM 28 O LIG 1 -3.871 -3.175 1.175 0.00 0.00 -0.379 OA ATOM 29 H LIG 1 -4.758 -3.525 1.367 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 7 20 BRANCH 2 30 ATOM 30 C LIG 1 3.341 -0.659 1.114 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 4.348 -0.085 0.144 0.00 0.00 +0.059 A ATOM 32 N LIG 1 4.779 -0.893 -0.860 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 5.638 -0.360 -1.763 0.00 0.00 +0.131 A ATOM 34 C LIG 1 6.098 0.946 -1.712 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 7.175 1.551 -2.903 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 5.664 1.757 -0.673 0.00 0.00 +0.023 A ATOM 37 C LIG 1 4.778 1.238 0.270 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7