REMARK Name = BDB045098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.744 2.147 2.033 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.908 0.847 1.615 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -3.034 0.190 1.263 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.940 0.654 1.312 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -3.044 -1.180 1.002 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -4.393 -1.807 0.743 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -4.278 -3.121 -0.023 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -3.277 -4.049 0.642 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -1.933 -3.377 0.818 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -0.902 -4.041 0.896 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -1.893 -1.897 0.982 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -0.525 -1.266 1.206 0.00 0.00 +0.087 C ATOM 13 C LIG 1 -0.656 0.183 1.614 0.00 0.00 +0.004 A ATOM 14 C LIG 1 0.271 1.101 2.063 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -0.392 2.282 2.296 0.00 0.00 -0.354 N ATOM 16 H LIG 1 0.032 3.138 2.633 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.336 -1.246 -0.051 0.00 0.00 -0.031 A ATOM 18 C LIG 1 1.581 -1.891 -0.051 0.00 0.00 +0.039 A ATOM 19 C LIG 1 2.358 -1.876 -1.204 0.00 0.00 +0.105 A ATOM 20 N LIG 1 1.964 -1.265 -2.352 0.00 0.00 -0.248 NA ATOM 21 C LIG 1 0.756 -0.660 -2.338 0.00 0.00 +0.112 A ATOM 22 C LIG 1 -0.078 -0.623 -1.235 0.00 0.00 +0.024 A BRANCH 19 23 ATOM 23 S LIG 1 3.919 -2.743 -1.204 0.00 0.00 -0.032 S BRANCH 23 24 ATOM 24 C LIG 1 4.980 -1.548 -1.863 0.00 0.00 +0.173 A ATOM 25 N LIG 1 4.582 -0.678 -2.838 0.00 0.00 -0.333 N ATOM 26 H LIG 1 3.642 -0.633 -3.211 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 5.654 0.105 -3.175 0.00 0.00 +0.067 A ATOM 28 C LIG 1 6.684 -0.370 -2.366 0.00 0.00 +0.090 A ATOM 29 C LIG 1 7.952 0.221 -2.459 0.00 0.00 +0.030 A ATOM 30 C LIG 1 8.141 1.267 -3.371 0.00 0.00 +0.002 A ATOM 31 C LIG 1 7.089 1.718 -4.173 0.00 0.00 +0.002 A ATOM 32 C LIG 1 5.814 1.144 -4.093 0.00 0.00 +0.028 A ATOM 33 N LIG 1 6.251 -1.401 -1.566 0.00 0.00 -0.222 NA ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 12 17 BRANCH 1 34 ATOM 34 C LIG 1 -2.667 3.234 2.228 0.00 0.00 +0.357 C ATOM 35 O LIG 1 -2.353 4.336 2.660 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.930 2.862 1.871 0.00 0.00 -0.460 OA BRANCH 36 38 ATOM 37 C LIG 1 -5.572 3.692 3.430 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -4.948 3.855 2.057 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 6