REMARK Name = BDB029813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.841 -0.818 -1.794 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 1.841 -0.916 -0.568 0.00 0.00 +0.262 C ATOM 3 N LIG 1 0.701 -1.287 0.124 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.606 -1.092 1.125 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 3.070 -0.628 0.218 0.00 0.00 +0.075 A ATOM 6 C LIG 1 3.103 -0.683 1.610 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.998 -1.002 2.304 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.284 -0.403 2.296 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.327 -0.474 4.018 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 5.447 -0.063 1.602 0.00 0.00 +0.033 A ATOM 11 C LIG 1 5.439 0.001 0.203 0.00 0.00 +0.006 A ATOM 12 C LIG 1 4.242 -0.285 -0.477 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 6.626 0.349 -0.561 0.00 0.00 +0.109 A ATOM 14 N LIG 1 6.668 0.345 -1.937 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 7.897 0.714 -2.215 0.00 0.00 +0.308 A ATOM 16 O LIG 1 8.681 0.964 -1.131 0.00 0.00 -0.450 OA ATOM 17 C LIG 1 7.856 0.727 -0.072 0.00 0.00 +0.225 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -0.609 -1.218 -0.672 0.00 0.00 -0.112 NA ATOM 19 H LIG 1 -0.399 -1.048 -1.671 0.00 0.00 +0.171 HD BRANCH 18 20 ATOM 20 S LIG 1 -1.679 -0.004 -0.112 0.00 0.00 +0.045 S ATOM 21 O LIG 1 -1.450 0.127 1.312 0.00 0.00 -0.157 OA ATOM 22 O LIG 1 -1.536 1.113 -1.017 0.00 0.00 -0.157 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.249 -0.814 -0.399 0.00 0.00 +0.190 C BRANCH 23 24 ATOM 24 C LIG 1 -4.442 -0.055 0.195 0.00 0.00 +0.016 C ATOM 25 C LIG 1 -4.762 1.251 -0.536 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -5.959 1.962 0.102 0.00 0.00 +0.160 C ATOM 27 O LIG 1 -6.833 1.078 0.805 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -6.994 -0.168 0.142 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -5.690 -0.960 0.191 0.00 0.00 +0.033 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6