REMARK Name = BDB029847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.846 -2.292 0.339 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.199 -2.750 -0.519 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.949 -1.412 0.945 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.611 -0.669 1.563 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 3.057 -1.205 0.141 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.270 -1.907 -0.846 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.975 -0.091 0.499 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.797 0.691 1.638 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.763 0.463 2.465 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.689 1.721 1.931 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.474 2.684 3.345 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.769 1.987 1.087 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.968 1.217 -0.066 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.064 0.178 -0.347 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.077 1.464 -0.975 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.335 0.670 -2.071 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.389 1.195 -2.652 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.827 2.296 -1.977 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.954 3.114 -2.344 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.004 2.484 -0.901 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.581 -1.425 -0.040 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.600 -1.266 -1.475 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.630 -0.296 0.865 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.813 -2.631 0.435 0.00 0.00 +0.191 C BRANCH 24 30 ATOM 25 N LIG 1 -6.811 0.888 0.007 0.00 0.00 -0.300 N ATOM 26 H LIG 1 -6.881 0.529 -0.932 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -5.629 0.553 0.620 0.00 0.00 +0.302 C ATOM 28 N LIG 1 -5.146 -0.704 0.283 0.00 0.00 -0.285 N ATOM 29 C LIG 1 -3.811 -1.066 0.762 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -3.229 -2.254 -0.014 0.00 0.00 +0.029 C ATOM 31 C LIG 1 -4.151 -3.483 0.110 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -5.630 -3.124 0.253 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -5.957 -1.757 -0.331 0.00 0.00 +0.109 C ATOM 34 O LIG 1 -5.045 1.307 1.393 0.00 0.00 -0.253 OA BRANCH 25 36 ATOM 35 C LIG 1 -8.108 2.295 1.562 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -7.403 2.194 0.221 0.00 0.00 +0.102 C ENDBRANCH 25 36 ENDBRANCH 24 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7