REMARK Name = BDB022631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.643 1.151 -0.325 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.338 1.353 0.627 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.891 0.568 -0.400 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.692 0.592 0.749 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.933 0.028 0.753 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.430 0.228 2.026 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.384 0.918 2.699 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.408 -0.561 -0.372 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.634 -0.557 -1.426 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.311 1.133 1.929 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.367 -0.009 -1.466 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.770 -0.184 2.556 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.651 -1.000 3.846 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.680 1.028 2.769 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.028 -1.126 -2.605 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.238 -1.265 -3.222 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.107 -2.098 -2.699 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -6.464 -1.400 -2.713 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.587 -2.429 -2.808 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -7.182 -3.649 -3.434 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -6.278 -3.434 -4.510 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -4.940 -2.936 -3.977 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.408 0.820 -1.259 0.00 0.00 +0.139 C BRANCH 23 29 ATOM 24 C LIG 1 4.062 1.599 -0.412 0.00 0.00 +0.037 A ATOM 25 C LIG 1 4.032 3.010 -0.353 0.00 0.00 -0.029 A ATOM 26 C LIG 1 5.253 3.835 -0.041 0.00 0.00 +0.045 C ATOM 27 C LIG 1 2.821 3.687 -0.581 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.651 2.988 -0.871 0.00 0.00 +0.005 A ATOM 29 C LIG 1 1.663 1.592 -0.929 0.00 0.00 -0.029 A ATOM 30 C LIG 1 2.873 0.914 -0.703 0.00 0.00 +0.028 A BRANCH 24 32 ATOM 31 C LIG 1 5.540 -0.437 -0.188 0.00 0.00 +0.238 C ATOM 32 N LIG 1 5.291 0.928 -0.198 0.00 0.00 -0.284 N ATOM 33 H LIG 1 6.100 1.517 0.007 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 4.674 -1.311 -0.293 0.00 0.00 -0.273 OA BRANCH 31 37 ATOM 35 C LIG 1 7.862 0.842 1.719 0.00 0.00 +0.239 C ATOM 36 N LIG 1 7.753 -0.408 1.193 0.00 0.00 -0.286 N ATOM 37 C LIG 1 7.064 -0.798 -0.049 0.00 0.00 +0.164 C ATOM 38 C LIG 1 7.407 -2.245 0.376 0.00 0.00 +0.051 C ATOM 39 C LIG 1 7.597 -1.718 1.803 0.00 0.00 +0.111 C ATOM 40 O LIG 1 7.548 1.851 1.091 0.00 0.00 -0.271 OA BRANCH 35 42 ATOM 41 C LIG 1 9.383 0.301 3.612 0.00 0.00 +0.013 C ATOM 42 C LIG 1 8.331 0.967 3.119 0.00 0.00 +0.060 C ENDBRANCH 35 42 ENDBRANCH 31 37 ENDBRANCH 24 32 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 9