REMARK Name = BDB006282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.721 -0.010 -0.270 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.699 -0.325 0.660 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.423 -0.542 -0.115 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.849 -0.953 -0.081 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.180 -1.094 -1.538 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.064 -0.760 -2.360 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.967 -0.754 -3.576 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.004 -0.441 -1.430 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.275 -0.133 -1.556 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.425 -1.545 -1.988 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.772 -1.507 -3.408 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -4.956 -1.940 -3.872 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -5.353 -1.875 -5.544 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -5.971 -2.480 -2.923 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -7.071 -2.899 -3.261 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -5.585 -2.477 -1.602 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.274 -2.842 -0.954 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.367 -2.030 -1.151 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.539 1.433 0.388 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.348 0.624 -0.658 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 4.099 0.149 -0.865 0.00 0.00 +0.245 A ATOM 22 C LIG 1 3.035 0.452 -0.041 0.00 0.00 +0.145 A ATOM 23 C LIG 1 3.333 1.306 0.993 0.00 0.00 +0.147 A ATOM 24 N LIG 1 4.567 1.800 1.229 0.00 0.00 -0.221 NA BRANCH 19 26 ATOM 25 C LIG 1 7.606 2.219 -0.500 0.00 0.00 +0.128 C ATOM 26 N LIG 1 6.796 1.947 0.666 0.00 0.00 -0.316 N ATOM 27 H LIG 1 6.648 2.736 1.286 0.00 0.00 +0.149 HD ENDBRANCH 19 26 BRANCH 21 28 ATOM 28 O LIG 1 3.932 -0.783 -1.867 0.00 0.00 -0.478 OA ATOM 29 C LIG 1 5.014 -0.841 -2.788 0.00 0.00 +0.279 C ENDBRANCH 21 28 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.613 0.163 0.611 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -3.256 -0.097 1.835 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.984 0.902 2.490 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -4.085 2.179 1.931 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.459 2.451 0.713 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.732 1.452 0.058 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.828 3.203 2.607 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -5.428 4.028 3.160 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.921 -0.507 2.142 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.277 0.612 2.960 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.415 -1.873 2.618 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7