REMARK Name = BDB029039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.077 -0.118 2.165 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.973 -0.666 1.290 0.00 0.00 +0.151 A ATOM 3 C LIG 1 -2.845 0.314 0.897 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.901 -0.053 -0.009 0.00 0.00 +0.265 A ATOM 5 N LIG 1 -3.897 -1.421 -0.377 0.00 0.00 -0.283 N ATOM 6 C LIG 1 -2.911 -2.333 0.082 0.00 0.00 +0.203 A ATOM 7 C LIG 1 -4.999 -1.756 -1.265 0.00 0.00 +0.155 C ATOM 8 O LIG 1 -4.734 0.757 -0.412 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.457 1.524 1.536 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.946 -1.954 0.901 0.00 0.00 -0.197 NA ATOM 11 C LIG 1 -1.361 1.217 2.328 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.002 2.865 1.433 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.209 3.444 0.176 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -3.750 4.732 0.064 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -4.056 5.466 1.220 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -3.851 4.883 2.476 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.224 5.736 3.933 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.328 3.591 2.584 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -3.974 5.260 -1.304 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.261 4.950 -2.248 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.043 6.104 -1.468 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.836 6.018 -0.839 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.278 6.289 -2.438 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -4.533 6.752 1.160 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -4.387 7.101 0.260 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 N LIG 1 -2.845 -3.676 -0.249 0.00 0.00 -0.301 N ATOM 27 C LIG 1 -3.936 -4.537 0.101 0.00 0.00 +0.109 C ATOM 28 C LIG 1 -3.724 -5.263 -1.226 0.00 0.00 +0.038 C ATOM 29 C LIG 1 -2.816 -4.098 -1.616 0.00 0.00 +0.109 C ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 0.008 -0.840 2.807 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 1.187 -1.336 0.733 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.252 -1.617 0.428 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.289 -0.780 1.998 0.00 0.00 +0.237 C ATOM 34 O LIG 1 2.303 -0.282 2.482 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 4.530 -1.313 -0.976 0.00 0.00 +0.123 A ATOM 36 N LIG 1 4.161 -1.630 -2.238 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 2.850 -1.835 -2.505 0.00 0.00 +0.134 A ATOM 38 C LIG 1 1.847 -1.748 -1.561 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 0.212 -2.009 -2.039 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 2.203 -1.423 -0.253 0.00 0.00 +0.057 A ATOM 41 C LIG 1 3.559 -1.217 0.028 0.00 0.00 +0.068 A BRANCH 35 44 ATOM 42 C LIG 1 6.630 -0.604 1.604 0.00 0.00 +0.030 C ATOM 43 C LIG 1 6.258 -0.033 0.233 0.00 0.00 +0.097 C ATOM 44 N LIG 1 5.897 -1.147 -0.690 0.00 0.00 -0.308 N ATOM 45 C LIG 1 6.778 -1.234 -1.873 0.00 0.00 +0.135 C ATOM 46 C LIG 1 6.897 0.144 -2.546 0.00 0.00 +0.179 C ATOM 47 O LIG 1 7.293 1.209 -1.661 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 7.464 0.782 -0.307 0.00 0.00 +0.182 C ENDBRANCH 35 44 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8