REMARK Name = BDB006966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.737 -0.587 -1.438 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.688 0.049 -0.654 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.807 0.241 0.735 0.00 0.00 +0.042 A ATOM 4 C LIG 1 2.908 1.064 1.010 0.00 0.00 -0.014 A ATOM 5 C LIG 1 3.250 1.417 2.313 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.482 0.918 3.363 0.00 0.00 +0.019 A ATOM 7 C LIG 1 1.393 0.072 3.100 0.00 0.00 +0.054 A ATOM 8 C LIG 1 3.611 1.510 -0.267 0.00 0.00 +0.036 C ATOM 9 C LIG 1 3.232 2.986 -0.513 0.00 0.00 +0.023 C ATOM 10 C LIG 1 1.057 -0.274 1.780 0.00 0.00 +0.042 A ATOM 11 C LIG 1 2.880 0.620 -1.310 0.00 0.00 +0.129 C ATOM 12 O LIG 1 0.985 -0.822 -2.626 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 5.119 1.226 -0.252 0.00 0.00 -0.036 A ATOM 14 C LIG 1 5.595 -0.055 0.096 0.00 0.00 +0.004 A ATOM 15 C LIG 1 6.962 -0.344 0.117 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.886 0.640 -0.212 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.443 1.912 -0.561 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.075 2.202 -0.582 0.00 0.00 +0.004 A ENDBRANCH 8 13 BRANCH 7 19 ATOM 19 C LIG 1 0.616 -0.451 4.186 0.00 0.00 +0.099 C ATOM 20 N LIG 1 -0.028 -0.883 5.049 0.00 0.00 -0.191 NA ENDBRANCH 7 19 BRANCH 1 21 ATOM 21 C LIG 1 -0.607 -0.970 -0.793 0.00 0.00 +0.181 C BRANCH 21 28 ATOM 22 C LIG 1 -2.184 -4.267 -1.161 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -2.623 -3.432 -2.370 0.00 0.00 +0.065 C ATOM 24 N LIG 1 -4.032 -3.012 -2.203 0.00 0.00 -0.310 NA ATOM 25 H LIG 1 -4.449 -3.496 -1.411 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -4.157 -1.554 -2.031 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -3.045 -0.951 -1.145 0.00 0.00 +0.158 C ATOM 28 N LIG 1 -1.704 -1.095 -1.769 0.00 0.00 -0.280 NA ATOM 29 C LIG 1 -1.617 -2.274 -2.649 0.00 0.00 +0.104 C BRANCH 27 30 ATOM 30 C LIG 1 -3.375 0.544 -0.901 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -4.128 0.863 0.225 0.00 0.00 -0.296 N ATOM 32 C LIG 1 -4.653 -0.090 1.208 0.00 0.00 +0.136 C ATOM 33 C LIG 1 -5.799 0.520 2.022 0.00 0.00 +0.179 C ATOM 34 O LIG 1 -5.426 1.714 2.719 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -4.451 2.513 2.034 0.00 0.00 +0.179 C ATOM 36 C LIG 1 -4.398 2.273 0.522 0.00 0.00 +0.136 C ATOM 37 O LIG 1 -2.995 1.428 -1.673 0.00 0.00 -0.274 OA ENDBRANCH 27 30 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 5