REMARK Name = BDB029942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.149 3.925 -2.072 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.600 4.785 -1.729 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.945 3.237 -3.182 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.447 3.159 -4.073 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.737 2.148 -2.865 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.960 1.250 -3.670 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.268 2.046 -1.490 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.879 3.131 -0.869 0.00 0.00 +0.154 A ATOM 9 F LIG 1 4.043 4.288 -1.530 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.297 3.022 0.454 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.037 4.359 1.249 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.089 1.836 1.161 0.00 0.00 +0.033 A ATOM 13 C LIG 1 3.479 0.731 0.544 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.104 0.835 -0.802 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 3.201 -0.455 1.337 0.00 0.00 +0.089 A ATOM 16 N LIG 1 3.483 -0.527 2.684 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 3.042 -1.702 3.076 0.00 0.00 +0.199 A ATOM 18 N LIG 1 2.480 -2.385 2.038 0.00 0.00 -0.339 N ATOM 19 C LIG 1 1.852 -3.677 2.140 0.00 0.00 +0.150 C ATOM 20 C LIG 1 2.590 -1.615 0.914 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.483 4.275 -2.447 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.784 3.643 -3.715 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.615 5.703 -2.260 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.334 3.441 -1.105 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 -1.268 -0.700 -0.044 0.00 0.00 +0.073 C ATOM 26 C LIG 1 -1.846 0.525 0.689 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -2.633 1.435 -0.255 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -1.760 1.995 -1.404 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -0.559 1.079 -1.697 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -0.908 -0.392 -1.504 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -2.179 -2.760 1.009 0.00 0.00 +0.216 C ATOM 32 N LIG 1 -2.201 -1.819 0.003 0.00 0.00 -0.312 N ATOM 33 H LIG 1 -3.012 -1.779 -0.601 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -1.298 -2.814 1.863 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 -3.132 -4.911 1.903 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -3.356 -3.731 0.959 0.00 0.00 +0.069 C ATOM 37 C LIG 1 -4.654 -3.011 1.318 0.00 0.00 +0.017 C ENDBRANCH 31 36 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8