REMARK Name = BDB053203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.542 -2.588 1.201 0.00 0.00 +0.217 A ATOM 2 N LIG 1 1.251 -2.634 0.852 0.00 0.00 -0.200 NA ATOM 3 C LIG 1 0.728 -1.619 0.146 0.00 0.00 +0.127 A ATOM 4 C LIG 1 1.536 -0.569 -0.246 0.00 0.00 +0.072 A ATOM 5 C LIG 1 2.861 -0.585 0.150 0.00 0.00 +0.078 A ATOM 6 N LIG 1 3.372 -1.600 0.871 0.00 0.00 -0.214 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.808 0.494 -0.202 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.409 1.848 -0.199 0.00 0.00 +0.037 A ATOM 9 C LIG 1 4.356 2.822 -0.545 0.00 0.00 +0.068 A ATOM 10 C LIG 1 5.667 2.520 -0.889 0.00 0.00 +0.041 A ATOM 11 C LIG 1 6.265 3.779 -1.162 0.00 0.00 +0.146 A ATOM 12 N LIG 1 5.414 4.788 -1.000 0.00 0.00 -0.158 NA ATOM 13 C LIG 1 6.073 1.175 -0.889 0.00 0.00 +0.014 A ATOM 14 N LIG 1 4.273 4.186 -0.629 0.00 0.00 -0.275 N ATOM 15 H LIG 1 3.465 4.768 -0.443 0.00 0.00 +0.189 HD ATOM 16 C LIG 1 5.140 0.186 -0.541 0.00 0.00 +0.011 A BRANCH 11 17 ATOM 17 N LIG 1 7.544 3.955 -1.527 0.00 0.00 -0.341 N ATOM 18 H LIG 1 8.233 3.264 -1.257 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 7.886 4.907 -1.449 0.00 0.00 +0.144 HD ENDBRANCH 11 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 N LIG 1 -0.622 -1.673 -0.235 0.00 0.00 -0.312 N ATOM 21 C LIG 1 -1.314 -2.957 0.023 0.00 0.00 +0.072 C ATOM 22 C LIG 1 -1.045 -3.922 -1.134 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -2.830 -2.742 0.177 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -3.115 -1.740 1.293 0.00 0.00 +0.016 C ATOM 25 C LIG 1 -2.285 -0.455 1.144 0.00 0.00 +0.093 C ATOM 26 C LIG 1 -1.417 -0.442 -0.118 0.00 0.00 +0.119 C BRANCH 25 27 ATOM 27 C LIG 1 -3.140 0.810 1.157 0.00 0.00 +0.222 C ATOM 28 N LIG 1 -4.147 0.826 0.208 0.00 0.00 -0.285 N ATOM 29 H LIG 1 -4.262 -0.004 -0.360 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -2.870 1.718 1.939 0.00 0.00 -0.275 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.072 1.860 -0.051 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.099 3.077 0.632 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -6.051 4.051 0.309 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.982 3.816 -0.699 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.964 2.607 -1.387 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.014 1.634 -1.064 0.00 0.00 +0.023 A ENDBRANCH 28 31 ENDBRANCH 25 27 ENDBRANCH 3 20 BRANCH 1 38 ATOM 37 C LIG 1 2.588 -4.928 1.629 0.00 0.00 +0.128 C ATOM 38 N LIG 1 3.107 -3.617 1.946 0.00 0.00 -0.316 N ATOM 39 H LIG 1 4.110 -3.509 1.843 0.00 0.00 +0.149 HD ENDBRANCH 1 38 TORSDOF 6