REMARK Name = BDB030216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.017 -0.601 1.414 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.613 -1.601 2.280 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.254 -2.343 2.571 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 0.215 0.125 0.830 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.264 0.830 0.068 0.00 0.00 -0.016 A ATOM 6 C LIG 1 2.900 0.601 0.329 0.00 0.00 +0.024 A ATOM 7 C LIG 1 2.478 -0.423 1.196 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.436 -1.227 1.810 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.064 -2.216 2.639 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.792 -1.015 1.565 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.980 -2.006 2.322 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.204 0.002 0.701 0.00 0.00 +0.031 A BRANCH 5 16 ATOM 13 C LIG 1 7.099 4.872 -0.871 0.00 0.00 +0.044 C ATOM 14 C LIG 1 6.087 3.862 -1.324 0.00 0.00 -0.050 A ATOM 15 C LIG 1 5.665 2.841 -0.458 0.00 0.00 +0.012 A ATOM 16 C LIG 1 4.692 1.903 -0.846 0.00 0.00 -0.018 A ATOM 17 C LIG 1 4.139 2.022 -2.132 0.00 0.00 +0.008 A ATOM 18 C LIG 1 4.542 3.042 -2.996 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.508 3.961 -2.592 0.00 0.00 +0.003 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 N LIG 1 -0.854 -2.016 2.206 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 -1.403 -1.352 1.619 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 -1.092 -3.575 1.570 0.00 0.00 +0.045 S ATOM 23 O LIG 1 -0.116 -4.434 2.213 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 -1.130 -3.470 0.128 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.712 -4.016 2.175 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 -3.759 -2.908 2.253 0.00 0.00 +0.040 C BRANCH 26 27 ATOM 27 C LIG 1 -4.023 -2.161 0.938 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 N LIG 1 -3.100 -1.034 0.745 0.00 0.00 -0.301 NA ATOM 29 C LIG 1 -3.494 0.143 1.531 0.00 0.00 +0.105 C BRANCH 28 30 ATOM 30 C LIG 1 -2.917 -0.689 -0.686 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -4.139 -0.194 -1.435 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -4.435 1.177 -1.493 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.561 1.634 -2.180 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.402 0.728 -2.822 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.117 -0.635 -2.781 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.991 -1.093 -2.093 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 10