REMARK Name = BDB029162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.824 0.646 -1.894 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.341 1.668 -1.145 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.484 1.214 -0.532 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.209 2.133 0.318 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.626 3.412 0.384 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.447 3.725 -0.304 0.00 0.00 +0.111 A ATOM 7 C LIG 1 -1.911 5.133 -0.174 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -4.295 4.399 1.217 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -5.236 1.814 0.910 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -3.666 -0.147 -0.903 0.00 0.00 +0.014 A ATOM 11 N LIG 1 -1.779 2.892 -1.054 0.00 0.00 -0.216 NA ATOM 12 C LIG 1 -2.618 -0.466 -1.752 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -4.699 -1.103 -0.542 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -4.350 -2.380 -0.081 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.345 -3.306 0.270 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.693 -2.960 0.158 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -7.038 -1.684 -0.297 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -8.698 -1.234 -0.456 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -6.051 -0.760 -0.648 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -4.930 -4.629 0.788 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.356 -5.093 1.835 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -4.012 -5.303 0.029 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -3.821 -5.045 -0.929 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -3.818 -6.255 0.311 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.666 -3.876 0.454 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -8.528 -3.421 0.421 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 -0.633 0.734 -2.718 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.941 1.242 -0.936 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.274 1.995 -0.754 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.615 0.354 -1.948 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.251 -0.651 -2.259 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.144 0.221 0.733 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.213 1.133 1.726 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.231 2.057 1.826 0.00 0.00 +0.134 A ATOM 35 C LIG 1 2.146 2.126 0.973 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.961 3.353 1.216 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.051 1.184 -0.052 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.068 0.228 -0.158 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 7.437 -1.385 0.681 0.00 0.00 +0.170 C ATOM 40 C LIG 1 6.560 -2.457 0.031 0.00 0.00 +0.213 C ATOM 41 F LIG 1 7.170 -3.084 -0.997 0.00 0.00 -0.241 F ATOM 42 C LIG 1 5.339 -1.664 -0.426 0.00 0.00 +0.146 C ATOM 43 N LIG 1 5.141 -0.715 0.663 0.00 0.00 -0.310 N ATOM 44 C LIG 1 6.382 -0.538 1.432 0.00 0.00 +0.141 C BRANCH 39 46 ATOM 45 C LIG 1 9.324 -1.090 -0.746 0.00 0.00 +0.194 C ATOM 46 O LIG 1 8.097 -0.545 -0.281 0.00 0.00 -0.375 OA ENDBRANCH 39 46 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8