REMARK Name = BDB029857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.725 -0.840 -0.611 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.741 -0.128 0.140 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.641 -0.130 -0.592 0.00 0.00 +0.262 C ATOM 4 N LIG 1 0.676 -0.883 -1.239 0.00 0.00 -0.228 N ATOM 5 H LIG 1 0.920 -1.773 -1.684 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 1.332 0.719 0.242 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 5.417 0.214 -0.594 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.051 0.408 -0.321 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.066 -0.387 -0.930 0.00 0.00 +0.075 A ATOM 10 C LIG 1 3.459 -1.383 -1.822 0.00 0.00 +0.154 A ATOM 11 F LIG 1 2.541 -2.162 -2.417 0.00 0.00 -0.203 F ATOM 12 C LIG 1 4.810 -1.583 -2.102 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.296 -2.811 -3.209 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.787 -0.791 -1.495 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.636 2.232 1.082 0.00 0.00 +0.150 C ATOM 16 N LIG 1 8.253 1.950 0.796 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.773 0.920 0.035 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.401 1.064 0.059 0.00 0.00 +0.089 A ATOM 19 N LIG 1 6.054 2.159 0.818 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 7.186 2.670 1.245 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -1.237 -2.341 0.018 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.543 -3.361 -0.743 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.120 -2.265 1.456 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.965 -2.362 -0.451 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -3.902 -1.564 0.467 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.676 -0.041 0.370 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.880 0.816 0.806 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -5.810 0.042 1.744 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -6.345 -1.244 1.114 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -5.362 -1.917 0.154 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -5.598 1.320 -0.361 0.00 0.00 -0.297 N ATOM 32 H LIG 1 -5.907 0.647 -1.047 0.00 0.00 +0.151 HD ATOM 33 C LIG 1 -6.414 2.410 -0.266 0.00 0.00 +0.297 C ATOM 34 O LIG 1 -6.575 3.108 0.721 0.00 0.00 -0.253 OA ATOM 35 N LIG 1 -7.059 2.661 -1.434 0.00 0.00 -0.313 N ATOM 36 H LIG 1 -6.500 2.550 -2.267 0.00 0.00 +0.146 HD ATOM 37 H LIG 1 -7.570 3.535 -1.403 0.00 0.00 +0.146 HD ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7