REMARK Name = BDB029772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.642 0.109 0.997 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.454 -0.152 0.292 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.196 0.015 0.895 0.00 0.00 +0.075 A ATOM 4 C LIG 1 1.135 0.447 2.218 0.00 0.00 +0.154 A ATOM 5 F LIG 1 -0.052 0.621 2.822 0.00 0.00 -0.203 F ATOM 6 C LIG 1 2.307 0.707 2.928 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 2.232 1.238 4.567 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 3.555 0.540 2.326 0.00 0.00 +0.033 A ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 6.924 -1.164 -2.464 0.00 0.00 +0.086 C ATOM 10 C LIG 1 6.319 -0.651 -1.209 0.00 0.00 +0.107 A ATOM 11 N LIG 1 7.045 -0.112 -0.175 0.00 0.00 -0.337 N ATOM 12 C LIG 1 8.478 0.047 -0.130 0.00 0.00 +0.150 C ATOM 13 C LIG 1 6.169 0.255 0.811 0.00 0.00 +0.115 A ATOM 14 C LIG 1 4.922 -0.081 0.331 0.00 0.00 +0.089 A ATOM 15 N LIG 1 5.034 -0.640 -0.920 0.00 0.00 -0.233 NA ENDBRANCH 1 14 BRANCH 3 16 ATOM 16 C LIG 1 -0.019 -0.277 0.090 0.00 0.00 +0.262 C ATOM 17 N LIG 1 -1.250 -0.160 0.712 0.00 0.00 -0.228 N ATOM 18 H LIG 1 -1.355 0.379 1.576 0.00 0.00 +0.171 HD ATOM 19 O LIG 1 0.070 -0.604 -1.092 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 N LIG 1 -2.465 -0.123 -0.223 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 -2.163 -0.329 -1.191 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 -3.300 1.364 -0.197 0.00 0.00 +0.047 S ATOM 23 O LIG 1 -3.132 1.920 1.131 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 -2.881 2.098 -1.371 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -5.010 0.839 -0.410 0.00 0.00 +0.149 C ATOM 26 C LIG 1 -5.515 0.046 0.805 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -6.668 -0.905 0.473 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -7.519 -0.385 -0.678 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -6.703 -0.224 -1.962 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -5.222 0.073 -1.715 0.00 0.00 +0.028 C ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 3 16 TORSDOF 5