REMARK Name = BDB023279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.077 -0.287 0.649 0.00 0.00 -0.265 OA ATOM 2 C LIG 1 1.470 0.749 0.878 0.00 0.00 +0.298 C ATOM 3 N LIG 1 2.138 1.932 1.206 0.00 0.00 -0.178 N ATOM 4 H LIG 1 1.643 2.779 1.454 0.00 0.00 +0.177 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.029 0.886 0.818 0.00 0.00 +0.192 A ATOM 6 O LIG 1 -0.700 -0.236 0.510 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -2.015 0.108 0.505 0.00 0.00 +0.140 A ATOM 8 C LIG 1 -2.157 1.451 0.808 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -3.455 1.973 0.850 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -4.550 1.143 0.587 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.377 -0.213 0.272 0.00 0.00 +0.036 A ATOM 12 F LIG 1 -3.660 3.264 1.144 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.079 -0.753 0.238 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -0.842 1.949 1.007 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 -5.497 -1.038 0.023 0.00 0.00 -0.324 N ATOM 16 C LIG 1 -6.788 -0.629 -0.459 0.00 0.00 +0.143 C ATOM 17 C LIG 1 -7.057 -2.108 -0.778 0.00 0.00 +0.200 C ATOM 18 F LIG 1 -7.667 -2.372 -1.958 0.00 0.00 -0.242 F ATOM 19 C LIG 1 -5.527 -2.251 -0.748 0.00 0.00 +0.143 C ENDBRANCH 11 15 ENDBRANCH 2 5 BRANCH 3 20 ATOM 20 S LIG 1 3.753 2.018 1.543 0.00 0.00 +0.092 S ATOM 21 O LIG 1 4.056 3.433 1.557 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 4.041 1.192 2.690 0.00 0.00 -0.148 OA BRANCH 20 23 ATOM 23 C LIG 1 4.669 1.393 0.190 0.00 0.00 +0.202 A ATOM 24 N LIG 1 5.161 0.104 0.054 0.00 0.00 -0.281 N ATOM 25 C LIG 1 5.820 0.061 -1.183 0.00 0.00 +0.158 A ATOM 26 C LIG 1 6.421 -1.178 -1.563 0.00 0.00 +0.085 A ATOM 27 C LIG 1 6.348 -2.247 -0.750 0.00 0.00 +0.045 A ATOM 28 C LIG 1 5.657 -2.168 0.520 0.00 0.00 +0.059 A ATOM 29 CL LIG 1 5.586 -3.569 1.513 0.00 0.00 -0.082 Cl ATOM 30 CL LIG 1 7.242 -1.278 -3.075 0.00 0.00 -0.080 Cl ATOM 31 N LIG 1 5.763 1.223 -1.801 0.00 0.00 -0.233 NA ATOM 32 C LIG 1 5.087 -1.013 0.893 0.00 0.00 +0.114 A ATOM 33 C LIG 1 5.070 2.042 -0.963 0.00 0.00 +0.161 A ENDBRANCH 20 23 ENDBRANCH 3 20 TORSDOF 4