REMARK Name = BDB037701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.253 -2.278 0.137 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.160 -1.242 0.400 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.791 0.067 0.652 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.994 0.815 0.763 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.048 -0.002 0.590 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.644 0.482 0.718 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.426 -0.748 1.244 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.533 -1.245 0.462 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.117 -1.987 0.356 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.023 -2.691 -0.103 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.115 2.262 1.052 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.292 2.926 0.727 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.439 2.421 0.032 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.240 3.597 -0.464 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.503 4.845 -0.050 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.646 2.616 -1.439 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.426 4.373 0.959 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.178 2.886 1.557 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.848 4.655 2.347 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.202 4.896 3.427 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.466 -2.368 0.556 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.144 -2.625 -0.796 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.456 -3.364 -0.596 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.394 -2.635 0.192 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.831 -1.712 1.125 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.504 -2.197 1.686 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.869 -0.514 1.324 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.329 -0.344 0.436 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.632 -1.111 2.301 0.00 0.00 +0.218 C ATOM 30 O LIG 1 3.128 -1.706 3.254 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 5.145 -0.963 2.188 0.00 0.00 +0.131 C BRANCH 31 32 ATOM 32 C LIG 1 5.668 -0.330 0.913 0.00 0.00 -0.036 A ATOM 33 C LIG 1 5.896 -1.078 -0.259 0.00 0.00 -0.047 A ATOM 34 C LIG 1 5.710 -2.572 -0.300 0.00 0.00 +0.044 C ATOM 35 C LIG 1 6.345 -0.419 -1.417 0.00 0.00 +0.007 A ATOM 36 C LIG 1 6.542 0.967 -1.436 0.00 0.00 -0.050 A ATOM 37 C LIG 1 7.048 1.645 -2.674 0.00 0.00 +0.044 C ATOM 38 C LIG 1 6.318 1.699 -0.269 0.00 0.00 +0.003 A ATOM 39 C LIG 1 5.880 1.059 0.891 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 1.170 0.958 -0.631 0.00 0.00 -0.001 C ATOM 41 C LIG 1 2.335 1.916 -0.713 0.00 0.00 +0.004 C ATOM 42 C LIG 1 0.957 2.383 -1.085 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -0.530 -3.167 -2.154 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.535 -3.469 -0.661 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8