REMARK Name = BDB052344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.406 -0.689 0.262 0.00 0.00 -0.261 N ATOM 2 N LIG 1 -3.226 -0.077 0.480 0.00 0.00 -0.170 NA ATOM 3 C LIG 1 -2.319 -0.849 -0.148 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -2.956 -1.986 -0.742 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -4.298 -1.836 -0.462 0.00 0.00 +0.118 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.436 -3.119 -1.474 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -1.453 -3.946 -0.896 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -0.996 -5.008 -1.672 0.00 0.00 +0.139 A ATOM 9 N LIG 1 -0.056 -5.690 -0.950 0.00 0.00 -0.346 N ATOM 10 H LIG 1 0.426 -6.508 -1.294 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 0.107 -5.102 0.277 0.00 0.00 +0.085 A ATOM 12 N LIG 1 -1.383 -5.343 -2.916 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -2.337 -4.524 -3.413 0.00 0.00 +0.114 A ATOM 14 C LIG 1 -0.748 -4.022 0.342 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -2.886 -3.430 -2.760 0.00 0.00 +0.029 A ENDBRANCH 4 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.906 -0.464 -0.158 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -0.101 -0.672 -1.283 0.00 0.00 +0.012 A ATOM 18 C LIG 1 1.250 -0.306 -1.269 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.821 0.287 -0.137 0.00 0.00 +0.035 A ATOM 20 C LIG 1 1.020 0.502 0.983 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.332 0.134 0.971 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 N LIG 1 3.192 0.614 -0.202 0.00 0.00 -0.269 N ATOM 23 H LIG 1 3.647 0.425 -1.081 0.00 0.00 +0.156 HD ATOM 24 C LIG 1 3.934 1.338 0.721 0.00 0.00 +0.308 C ATOM 25 N LIG 1 5.274 1.335 0.357 0.00 0.00 -0.269 N ATOM 26 H LIG 1 5.545 0.639 -0.320 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 3.475 1.896 1.708 0.00 0.00 -0.252 OA BRANCH 25 28 ATOM 28 C LIG 1 6.332 2.043 0.966 0.00 0.00 +0.035 A ATOM 29 C LIG 1 7.633 1.748 0.532 0.00 0.00 +0.023 A ATOM 30 C LIG 1 8.734 2.413 1.077 0.00 0.00 +0.002 A ATOM 31 C LIG 1 8.546 3.383 2.058 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.258 3.687 2.490 0.00 0.00 +0.002 A ATOM 33 C LIG 1 6.155 3.022 1.944 0.00 0.00 +0.023 A ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 3 16 BRANCH 1 34 ATOM 34 C LIG 1 -5.619 -0.105 0.799 0.00 0.00 +0.239 C BRANCH 34 37 ATOM 35 N LIG 1 -5.091 2.174 0.115 0.00 0.00 -0.314 N ATOM 36 H LIG 1 -4.134 1.880 0.323 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -6.010 1.143 0.041 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -7.084 1.235 -0.549 0.00 0.00 -0.274 OA BRANCH 35 40 ATOM 39 C LIG 1 -4.328 4.475 -0.215 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -5.260 3.373 -0.677 0.00 0.00 +0.101 C ENDBRANCH 35 40 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 7