REMARK Name = BDB030194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.051 -2.250 0.853 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.155 -2.932 0.117 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.807 -1.180 1.043 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.480 -0.156 1.638 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.181 -1.299 0.480 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -2.635 -2.448 -0.163 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -1.827 -3.511 -0.308 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -3.933 -2.505 -0.666 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -4.497 -3.923 -1.466 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -4.796 -1.414 -0.532 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -4.376 -0.239 0.114 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -3.055 -0.205 0.610 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -5.263 0.932 0.262 0.00 0.00 +0.071 A ATOM 14 N LIG 1 -4.647 2.139 0.195 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 -5.408 3.248 0.320 0.00 0.00 +0.111 A ATOM 16 C LIG 1 -6.777 3.223 0.516 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -7.402 1.986 0.590 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -6.640 0.826 0.463 0.00 0.00 +0.028 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 1.534 -1.998 1.083 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 1.919 -2.447 1.920 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 2.538 -2.267 -0.267 0.00 0.00 +0.074 S ATOM 22 O LIG 1 3.524 -3.235 0.166 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 1.685 -2.507 -1.413 0.00 0.00 -0.152 OA BRANCH 21 26 ATOM 24 C LIG 1 5.353 0.605 -0.755 0.00 0.00 -0.046 A ATOM 25 C LIG 1 4.722 -0.636 -0.594 0.00 0.00 +0.032 A ATOM 26 C LIG 1 3.329 -0.699 -0.477 0.00 0.00 +0.107 A ATOM 27 C LIG 1 2.555 0.464 -0.510 0.00 0.00 +0.028 A ATOM 28 C LIG 1 3.182 1.699 -0.661 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.572 1.770 -0.781 0.00 0.00 +0.004 A BRANCH 24 31 ATOM 30 C LIG 1 7.516 0.816 0.498 0.00 0.00 +0.009 C ATOM 31 C LIG 1 6.854 0.689 -0.865 0.00 0.00 +0.032 C ENDBRANCH 24 31 ENDBRANCH 21 26 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6