REMARK Name = BDB052343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.451 2.173 -0.096 0.00 0.00 -0.261 N ATOM 2 N LIG 1 -3.107 2.236 -0.035 0.00 0.00 -0.170 NA ATOM 3 C LIG 1 -2.692 1.004 -0.382 0.00 0.00 +0.100 A ATOM 4 C LIG 1 -3.813 0.151 -0.637 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -4.923 0.949 -0.456 0.00 0.00 +0.118 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -3.908 -1.249 -0.987 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -3.330 -2.228 -0.155 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -3.455 -3.551 -0.570 0.00 0.00 +0.139 A ATOM 9 N LIG 1 -2.839 -4.349 0.355 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -2.795 -5.354 0.283 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 -2.321 -3.578 1.363 0.00 0.00 +0.085 A ATOM 12 N LIG 1 -4.066 -4.012 -1.677 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -4.614 -3.030 -2.427 0.00 0.00 +0.114 A ATOM 14 C LIG 1 -2.613 -2.261 1.077 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -4.570 -1.673 -2.143 0.00 0.00 +0.029 A ENDBRANCH 4 6 BRANCH 3 16 ATOM 16 C LIG 1 -1.260 0.698 -0.454 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -0.375 1.248 0.482 0.00 0.00 +0.012 A ATOM 18 C LIG 1 0.994 0.955 0.438 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.506 0.116 -0.551 0.00 0.00 +0.035 A ATOM 20 C LIG 1 0.626 -0.431 -1.492 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.743 -0.138 -1.448 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 N LIG 1 2.867 -0.241 -0.657 0.00 0.00 -0.269 N ATOM 23 H LIG 1 3.105 -0.837 -1.435 0.00 0.00 +0.156 HD ATOM 24 C LIG 1 3.937 0.277 0.059 0.00 0.00 +0.308 C ATOM 25 N LIG 1 5.097 -0.422 -0.251 0.00 0.00 -0.269 N ATOM 26 H LIG 1 4.967 -1.308 -0.711 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 3.869 1.211 0.847 0.00 0.00 -0.252 OA BRANCH 25 28 ATOM 28 C LIG 1 6.411 -0.139 0.177 0.00 0.00 +0.035 A ATOM 29 C LIG 1 7.400 -1.086 -0.124 0.00 0.00 +0.023 A ATOM 30 C LIG 1 8.728 -0.877 0.256 0.00 0.00 +0.002 A ATOM 31 C LIG 1 9.082 0.284 0.938 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.108 1.234 1.235 0.00 0.00 +0.002 A ATOM 33 C LIG 1 6.779 1.025 0.855 0.00 0.00 +0.023 A ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 3 16 BRANCH 1 34 ATOM 34 C LIG 1 -5.236 3.357 0.195 0.00 0.00 +0.238 C BRANCH 34 38 ATOM 35 N LIG 1 -4.022 4.004 2.211 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -3.183 3.654 1.750 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -3.986 4.090 3.219 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -5.234 3.669 1.672 0.00 0.00 +0.232 C ATOM 39 O LIG 1 -6.252 3.679 2.357 0.00 0.00 -0.274 OA ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 6