REMARK Name = BDB027444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.714 0.523 0.106 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.411 1.364 0.177 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.216 2.665 -0.303 0.00 0.00 +0.136 A ATOM 4 N LIG 1 -0.918 3.148 -0.866 0.00 0.00 -0.238 NA ATOM 5 C LIG 1 -1.968 2.315 -0.975 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -1.887 1.004 -0.513 0.00 0.00 +0.051 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.634 0.927 0.680 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.303 -0.205 -0.022 0.00 0.00 +0.133 C ATOM 9 C LIG 1 3.754 0.152 -0.489 0.00 0.00 +0.075 C ATOM 10 C LIG 1 4.582 0.599 0.749 0.00 0.00 +0.031 C ATOM 11 C LIG 1 3.743 1.144 1.912 0.00 0.00 +0.021 C ATOM 12 C LIG 1 2.482 1.855 1.441 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 C LIG 1 4.435 -1.058 -1.152 0.00 0.00 +0.064 A ATOM 14 N LIG 1 3.769 -2.240 -1.162 0.00 0.00 -0.238 NA ATOM 15 C LIG 1 4.379 -3.291 -1.750 0.00 0.00 +0.130 A ATOM 16 CL LIG 1 3.469 -4.744 -1.720 0.00 0.00 -0.062 Cl ATOM 17 C LIG 1 5.629 -3.246 -2.338 0.00 0.00 +0.040 A ATOM 18 C LIG 1 6.303 -2.033 -2.327 0.00 0.00 +0.005 A ATOM 19 C LIG 1 5.703 -0.926 -1.730 0.00 0.00 +0.025 A ENDBRANCH 9 13 BRANCH 9 20 ATOM 20 N LIG 1 3.687 1.282 -1.463 0.00 0.00 -0.319 NA ATOM 21 H LIG 1 3.255 0.926 -2.319 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 3.000 1.951 -1.115 0.00 0.00 +0.119 HD ENDBRANCH 9 20 ENDBRANCH 2 7 BRANCH 5 23 ATOM 23 N LIG 1 -3.150 2.779 -1.578 0.00 0.00 -0.315 N ATOM 24 C LIG 1 -4.490 2.433 -1.196 0.00 0.00 +0.108 C ATOM 25 C LIG 1 -4.932 3.704 -1.928 0.00 0.00 +0.038 C ATOM 26 C LIG 1 -3.484 4.167 -1.734 0.00 0.00 +0.108 C ENDBRANCH 5 23 BRANCH 1 27 ATOM 27 C LIG 1 -0.692 -0.880 0.677 0.00 0.00 +0.160 C BRANCH 27 32 ATOM 28 C LIG 1 -4.990 -2.889 1.905 0.00 0.00 +0.144 A ATOM 29 C LIG 1 -3.830 -2.086 2.005 0.00 0.00 +0.128 A ATOM 30 N LIG 1 -3.429 -1.226 3.012 0.00 0.00 -0.232 NA ATOM 31 C LIG 1 -2.283 -0.731 2.606 0.00 0.00 +0.200 A ATOM 32 N LIG 1 -1.920 -1.228 1.383 0.00 0.00 -0.325 N ATOM 33 C LIG 1 -2.885 -2.120 0.979 0.00 0.00 +0.074 A ATOM 34 C LIG 1 -3.044 -2.927 -0.144 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -4.203 -3.692 -0.147 0.00 0.00 +0.115 A ATOM 36 N LIG 1 -5.146 -3.694 0.825 0.00 0.00 -0.238 NA BRANCH 28 37 ATOM 37 N LIG 1 -5.978 -2.913 2.882 0.00 0.00 -0.341 N ATOM 38 H LIG 1 -5.637 -2.592 3.781 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -6.493 -3.783 2.855 0.00 0.00 +0.144 HD ENDBRANCH 28 37 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 7