REMARK Name = BDB011328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.421 -0.640 0.626 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.624 0.314 -0.013 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.607 0.258 0.574 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.911 0.948 0.423 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.680 0.249 1.490 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.895 -0.682 2.218 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.167 -1.306 3.230 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.607 -0.660 1.580 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.659 -1.236 1.635 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.015 0.504 1.770 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.926 -0.651 2.167 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.582 -1.820 1.997 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.199 -0.296 2.629 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.095 -1.354 3.068 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.694 0.990 2.502 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.941 1.974 1.999 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.563 3.567 1.812 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.568 1.724 1.639 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.906 -0.378 0.911 0.00 0.00 +0.228 A ATOM 20 C LIG 1 2.809 -0.952 0.299 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.132 -1.920 -0.621 0.00 0.00 +0.129 A ATOM 22 N LIG 1 4.396 -2.260 -0.950 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 5.402 -1.630 -0.321 0.00 0.00 +0.220 A ATOM 24 N LIG 1 5.185 -0.685 0.609 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 6.716 -1.984 -0.627 0.00 0.00 -0.306 N ATOM 26 C LIG 1 6.880 -2.670 -1.898 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.711 -0.982 -0.285 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 4.840 1.020 2.550 0.00 0.00 +0.279 C ATOM 29 O LIG 1 3.666 0.600 1.863 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.533 0.785 -0.954 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.880 -0.481 -1.459 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.451 -0.614 -2.727 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.684 0.517 -3.512 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.345 1.782 -3.022 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.775 1.915 -1.752 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.269 0.384 -4.814 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.738 0.285 -5.871 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.970 1.218 -1.110 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.089 0.492 -2.449 0.00 0.00 +0.030 C ATOM 40 C LIG 1 2.181 2.108 -0.833 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7