REMARK Name = BDB029866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.672 1.574 0.355 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.604 0.554 0.513 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.054 0.980 0.633 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.139 2.010 0.496 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.384 2.861 -0.019 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.689 -0.163 0.905 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.809 0.500 0.434 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.434 0.269 0.613 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.492 1.295 0.430 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.939 2.563 0.064 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.064 3.564 -0.123 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.301 2.805 -0.114 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.855 4.374 -0.562 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.234 1.783 0.068 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 10.880 -2.343 0.603 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.534 -1.842 0.711 0.00 0.00 -0.339 N ATOM 17 C LIG 1 9.099 -0.596 0.355 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.748 -0.594 0.637 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.371 -1.813 1.154 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.465 -2.540 1.187 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.011 1.963 -1.164 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.088 0.738 -1.924 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.728 3.109 -1.657 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.637 2.512 -0.678 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.660 1.436 -0.352 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -2.335 0.104 0.379 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.446 -0.568 -0.469 0.00 0.00 +0.077 C ATOM 28 C LIG 1 -3.255 0.575 -1.498 0.00 0.00 +0.027 C BRANCH 27 29 ATOM 29 N LIG 1 -4.761 -0.585 0.190 0.00 0.00 -0.278 N ATOM 30 H LIG 1 -4.880 -0.376 1.171 0.00 0.00 +0.152 HD ATOM 31 C LIG 1 -5.901 -1.010 -0.431 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -5.973 -1.366 -1.595 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.918 -0.964 0.459 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -8.258 -1.362 0.070 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -8.813 -0.451 -1.032 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.307 -2.841 -0.331 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -9.105 -1.169 1.337 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9