REMARK Name = BDB028939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.280 -0.212 -1.913 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.539 1.120 -1.739 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.636 1.234 -0.909 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.091 2.563 -0.572 0.00 0.00 +0.261 A ATOM 5 N LIG 1 3.351 3.554 -1.190 0.00 0.00 -0.313 N ATOM 6 H LIG 1 3.635 4.500 -0.986 0.00 0.00 +0.170 HD ATOM 7 C LIG 1 2.265 3.299 -2.000 0.00 0.00 +0.201 A ATOM 8 O LIG 1 5.018 2.820 0.187 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.061 -0.075 -0.565 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.811 2.119 -2.300 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.195 -0.950 -1.200 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.174 -0.520 0.252 0.00 0.00 -0.013 A ATOM 13 C LIG 1 6.473 -0.073 -0.024 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.568 -0.492 0.752 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.342 -1.369 1.822 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.040 -1.815 2.095 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.752 -2.899 3.409 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.962 -1.399 1.317 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 8.910 0.032 0.358 0.00 0.00 +0.245 C ATOM 20 O LIG 1 9.070 0.694 -0.662 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 9.970 -0.253 1.166 0.00 0.00 -0.325 N ATOM 22 H LIG 1 10.890 0.051 0.884 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 9.864 -0.865 1.968 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.382 -1.808 2.609 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.001 -2.403 3.285 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.227 -0.752 -2.752 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.696 0.437 -1.860 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.135 1.248 -2.133 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.102 -0.804 -2.025 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.570 -1.882 -1.662 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.052 0.081 -0.209 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -4.413 1.380 -0.107 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.572 2.332 -0.571 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.347 2.064 -1.151 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.377 3.375 -1.708 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.952 0.732 -1.266 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.826 -0.255 -0.792 0.00 0.00 +0.068 A BRANCH 31 39 ATOM 38 C LIG 1 -6.017 -0.409 1.171 0.00 0.00 +0.126 C ATOM 39 N LIG 1 -4.947 -0.870 0.250 0.00 0.00 -0.305 N ATOM 40 C LIG 1 -4.633 -2.303 0.284 0.00 0.00 +0.135 C ATOM 41 C LIG 1 -5.910 -3.122 0.523 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -6.622 -2.789 1.720 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -6.308 -1.490 2.239 0.00 0.00 +0.184 C BRANCH 38 44 ATOM 44 C LIG 1 -7.291 -0.038 0.384 0.00 0.00 +0.184 C BRANCH 44 46 ATOM 45 C LIG 1 -7.974 2.070 1.237 0.00 0.00 +0.194 C ATOM 46 O LIG 1 -8.239 0.673 1.193 0.00 0.00 -0.381 OA ENDBRANCH 44 46 ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9