REMARK Name = BDB017631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.765 0.822 -1.231 0.00 0.00 -0.031 A ATOM 2 C LIG 1 1.050 1.160 0.098 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.305 0.872 0.643 0.00 0.00 +0.051 A ATOM 4 C LIG 1 3.303 0.237 -0.112 0.00 0.00 +0.020 A ATOM 5 C LIG 1 4.606 -0.053 0.530 0.00 0.00 +0.045 A ATOM 6 N LIG 1 5.582 -0.729 -0.193 0.00 0.00 -0.343 N ATOM 7 H LIG 1 5.215 -1.470 -0.784 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 6.912 -0.977 0.348 0.00 0.00 +0.102 C ATOM 9 C LIG 1 6.839 -1.169 1.857 0.00 0.00 +0.023 C ATOM 10 C LIG 1 6.100 -0.001 2.521 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.818 0.331 1.805 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.769 1.041 2.584 0.00 0.00 +0.254 A ATOM 13 O LIG 1 3.958 1.417 3.737 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 3.019 -0.073 -1.449 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.570 1.246 1.964 0.00 0.00 -0.322 N ATOM 16 H LIG 1 1.872 1.730 2.512 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 1.766 0.214 -2.001 0.00 0.00 +0.005 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 -0.588 1.138 -1.835 0.00 0.00 +0.119 C BRANCH 18 22 ATOM 19 N LIG 1 -3.682 0.242 -0.883 0.00 0.00 -0.313 N ATOM 20 C LIG 1 -3.855 0.104 -2.339 0.00 0.00 +0.122 C ATOM 21 C LIG 1 -2.522 0.385 -3.086 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -1.266 -0.039 -2.412 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -1.592 -1.055 -1.387 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -2.616 -0.609 -0.313 0.00 0.00 +0.122 C BRANCH 19 28 ATOM 25 C LIG 1 -7.256 0.339 1.284 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -7.203 0.127 -0.081 0.00 0.00 +0.131 A ATOM 27 N LIG 1 -6.052 0.090 -0.797 0.00 0.00 -0.239 NA ATOM 28 C LIG 1 -4.876 0.261 -0.152 0.00 0.00 +0.121 A ATOM 29 C LIG 1 -4.858 0.493 1.226 0.00 0.00 +0.045 A ATOM 30 C LIG 1 -6.052 0.529 1.951 0.00 0.00 +0.024 A BRANCH 25 32 ATOM 31 N LIG 1 -9.522 0.387 2.532 0.00 0.00 -0.191 NA ATOM 32 C LIG 1 -8.506 0.366 1.972 0.00 0.00 +0.101 C ENDBRANCH 25 32 ENDBRANCH 19 28 ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 4