REMARK Name = BDB039899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.798 -2.293 -1.197 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.621 -1.707 -2.004 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 1.030 -2.161 -0.035 0.00 0.00 +0.298 C ATOM 4 O LIG 1 1.397 -2.587 1.050 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.212 -1.445 -0.257 0.00 0.00 +0.192 A ATOM 6 O LIG 1 -0.913 -1.023 0.842 0.00 0.00 -0.449 OA ATOM 7 C LIG 1 -2.031 -0.374 0.410 0.00 0.00 +0.152 A ATOM 8 C LIG 1 -2.066 -0.375 -0.975 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -3.150 0.242 -1.617 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -4.165 0.847 -0.842 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -4.117 0.847 0.575 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -3.014 0.214 1.212 0.00 0.00 +0.083 A ATOM 13 BR LIG 1 -2.837 0.150 3.103 0.00 0.00 -0.045 Br ATOM 14 C LIG 1 -0.898 -1.063 -1.399 0.00 0.00 +0.063 A BRANCH 11 15 ATOM 15 N LIG 1 -5.103 1.437 1.395 0.00 0.00 -0.334 N ATOM 16 C LIG 1 -5.187 2.896 1.337 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -6.381 0.727 1.433 0.00 0.00 +0.129 C ENDBRANCH 11 15 BRANCH 10 18 ATOM 18 C LIG 1 -5.243 1.454 -1.570 0.00 0.00 +0.101 C ATOM 19 N LIG 1 -6.099 1.939 -2.187 0.00 0.00 -0.191 NA ENDBRANCH 10 18 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 S LIG 1 3.360 -2.857 -1.206 0.00 0.00 +0.078 S ATOM 21 O LIG 1 3.328 -4.247 -0.801 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 3.906 -2.485 -2.495 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 4.132 -0.508 0.033 0.00 0.00 +0.147 A ATOM 24 C LIG 1 4.212 -1.909 0.026 0.00 0.00 +0.150 A ATOM 25 C LIG 1 4.969 -2.596 0.985 0.00 0.00 +0.032 A ATOM 26 C LIG 1 5.661 -1.884 1.960 0.00 0.00 +0.002 A ATOM 27 C LIG 1 5.596 -0.494 1.976 0.00 0.00 +0.004 A ATOM 28 C LIG 1 4.836 0.191 1.020 0.00 0.00 +0.047 A BRANCH 23 29 ATOM 29 O LIG 1 3.348 0.085 -0.920 0.00 0.00 -0.490 OA BRANCH 29 31 ATOM 30 C LIG 1 2.432 1.915 -2.132 0.00 0.00 +0.048 C ATOM 31 C LIG 1 3.332 1.511 -0.978 0.00 0.00 +0.226 C ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 7