REMARK Name = BDB029778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.447 0.620 1.298 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.801 0.067 2.097 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.871 0.640 0.820 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.629 1.145 0.474 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.409 1.387 -0.495 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 4.040 0.031 1.875 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 7.381 0.566 -0.614 0.00 0.00 +0.004 A ATOM 8 C LIG 1 6.275 0.401 0.238 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.995 0.848 -0.130 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.828 1.466 -1.368 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.616 1.898 -1.753 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.917 1.636 -2.222 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.711 2.402 -3.752 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.187 1.191 -1.852 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 12.180 -0.704 -0.409 0.00 0.00 +0.150 C ATOM 16 N LIG 1 10.794 -0.469 -0.096 0.00 0.00 -0.339 N ATOM 17 C LIG 1 9.851 0.069 -0.928 0.00 0.00 +0.115 A ATOM 18 C LIG 1 8.687 0.089 -0.187 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.919 -0.426 1.069 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 10.191 -0.751 1.093 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.354 -0.332 0.393 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.650 -1.712 0.703 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.380 0.170 -0.966 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.189 0.133 1.169 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -2.409 -0.459 0.454 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -3.696 0.187 0.981 0.00 0.00 +0.113 C ATOM 27 N LIG 1 -4.878 -0.272 0.245 0.00 0.00 -0.301 N ATOM 28 C LIG 1 -5.895 0.647 0.006 0.00 0.00 +0.219 C ATOM 29 O LIG 1 -5.840 1.797 0.448 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 -4.833 -1.632 -0.296 0.00 0.00 +0.108 C ATOM 31 C LIG 1 -3.909 -2.535 0.509 0.00 0.00 +0.019 C ATOM 32 C LIG 1 -2.481 -1.991 0.579 0.00 0.00 +0.008 C BRANCH 28 33 ATOM 33 C LIG 1 -7.125 0.181 -0.780 0.00 0.00 +0.079 C ATOM 34 C LIG 1 -7.801 1.373 -1.483 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -8.883 1.978 -0.601 0.00 0.00 +0.160 C ATOM 36 O LIG 1 -9.932 1.054 -0.307 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -9.546 -0.317 -0.276 0.00 0.00 +0.160 C ATOM 38 C LIG 1 -8.107 -0.523 0.171 0.00 0.00 +0.041 C ENDBRANCH 28 33 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7