REMARK Name = BDB029977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.438 -0.080 0.301 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.710 -0.763 1.027 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.868 -0.242 -0.114 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.660 0.263 -0.562 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.614 1.177 -1.023 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.912 -1.125 0.743 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.564 0.275 -0.786 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.347 -0.215 -0.280 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.115 0.323 -0.692 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.110 1.361 -1.621 0.00 0.00 +0.154 A ATOM 11 F LIG 1 2.951 1.900 -2.032 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.311 1.854 -2.132 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.306 3.135 -3.285 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.532 1.317 -1.720 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 11.358 -0.716 0.061 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.918 -0.749 0.042 0.00 0.00 -0.339 N ATOM 17 C LIG 1 9.092 0.123 -0.611 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.814 -0.315 -0.331 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.862 -1.429 0.476 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.138 -1.665 0.682 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.280 1.280 1.042 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.066 1.229 2.445 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.071 2.423 0.222 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.025 0.928 0.828 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.648 0.035 1.914 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -4.189 0.052 1.816 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.797 -1.110 1.004 0.00 0.00 +0.074 C ATOM 28 C LIG 1 -3.826 -1.738 -0.001 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -2.513 -2.183 0.643 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -2.156 -1.416 1.915 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -6.067 -0.742 0.386 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -6.906 -1.079 0.840 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -6.176 0.229 -0.592 0.00 0.00 +0.246 C ATOM 34 O LIG 1 -5.224 0.869 -1.025 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -7.538 0.518 -1.094 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -8.538 -0.445 -1.133 0.00 0.00 +0.123 A ATOM 37 N LIG 1 -9.797 -0.212 -1.581 0.00 0.00 -0.263 NA ATOM 38 C LIG 1 -10.058 1.035 -2.033 0.00 0.00 +0.111 A ATOM 39 C LIG 1 -9.122 2.057 -2.058 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.840 1.790 -1.583 0.00 0.00 +0.016 A ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8