REMARK Name = BDB031026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.158 -0.762 -0.870 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.384 -0.338 -0.515 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -2.356 -1.261 -0.284 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -2.097 -2.611 -0.398 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -3.011 -3.559 -0.157 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.820 -2.957 -0.759 0.00 0.00 +0.155 A ATOM 7 N LIG 1 0.156 -2.060 -1.000 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -3.675 -0.705 0.096 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -4.881 -1.336 -0.269 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -6.111 -0.766 0.116 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.181 0.412 0.847 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -7.458 0.845 1.149 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -8.373 0.030 0.667 0.00 0.00 +0.162 A ATOM 14 C LIG 1 -4.983 1.053 1.208 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -7.705 -1.321 -0.190 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -3.755 0.492 0.829 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -9.715 0.242 0.834 0.00 0.00 -0.310 N BRANCH 17 18 ATOM 18 C LIG 1 -10.744 -0.654 0.321 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -11.137 -0.272 -1.099 0.00 0.00 +0.024 C ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -10.152 1.429 1.567 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -10.191 1.157 3.064 0.00 0.00 +0.024 C ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 N LIG 1 0.770 0.237 -1.094 0.00 0.00 -0.268 N ATOM 23 H LIG 1 0.383 1.159 -0.967 0.00 0.00 +0.156 HD BRANCH 22 27 ATOM 24 C LIG 1 4.773 0.563 -2.188 0.00 0.00 -0.015 A ATOM 25 C LIG 1 3.927 1.632 -1.933 0.00 0.00 +0.117 A ATOM 26 N LIG 1 2.625 1.512 -1.576 0.00 0.00 -0.240 NA ATOM 27 C LIG 1 2.101 0.270 -1.463 0.00 0.00 +0.125 A ATOM 28 C LIG 1 2.877 -0.855 -1.709 0.00 0.00 +0.044 A ATOM 29 C LIG 1 4.217 -0.709 -2.075 0.00 0.00 +0.010 A BRANCH 24 30 ATOM 30 C LIG 1 6.211 0.777 -2.582 0.00 0.00 +0.121 C BRANCH 30 34 ATOM 31 N LIG 1 9.064 0.695 0.608 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 7.931 1.619 0.759 0.00 0.00 +0.100 C ATOM 33 C LIG 1 7.167 1.858 -0.573 0.00 0.00 +0.100 C ATOM 34 N LIG 1 7.203 0.729 -1.511 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 7.332 -0.550 -0.817 0.00 0.00 +0.100 C ATOM 36 C LIG 1 8.597 -0.607 0.086 0.00 0.00 +0.100 C BRANCH 31 38 ATOM 37 C LIG 1 11.125 -0.213 1.669 0.00 0.00 +0.020 C ATOM 38 C LIG 1 9.830 0.571 1.851 0.00 0.00 +0.081 C ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 24 30 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 9