REMARK Name = BDB059031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.311 1.606 0.745 0.00 0.00 +0.143 A ATOM 2 C LIG 1 3.174 0.572 -0.203 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.940 0.370 -0.815 0.00 0.00 +0.029 A ATOM 4 C LIG 1 0.845 1.176 -0.478 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.950 2.183 0.485 0.00 0.00 +0.036 A ATOM 6 C LIG 1 2.207 2.405 1.071 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 4.329 -0.193 -0.482 0.00 0.00 -0.278 N ATOM 8 H LIG 1 5.132 0.102 0.059 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.463 -1.289 -1.315 0.00 0.00 +0.255 C ATOM 10 O LIG 1 3.530 -1.795 -1.933 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 5.830 -1.812 -1.388 0.00 0.00 +0.075 A ATOM 12 S LIG 1 6.083 -3.379 -2.061 0.00 0.00 -0.077 S ATOM 13 C LIG 1 7.753 -3.286 -1.817 0.00 0.00 +0.056 A ATOM 14 BR LIG 1 8.960 -4.689 -2.293 0.00 0.00 -0.043 Br ATOM 15 C LIG 1 8.153 -2.104 -1.251 0.00 0.00 +0.024 A ATOM 16 C LIG 1 7.038 -1.246 -1.005 0.00 0.00 +0.022 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 18 ATOM 17 C LIG 1 4.749 2.755 2.268 0.00 0.00 +0.277 C ATOM 18 O LIG 1 4.572 1.746 1.281 0.00 0.00 -0.493 OA ENDBRANCH 1 18 BRANCH 5 19 ATOM 19 N LIG 1 -0.122 3.038 0.817 0.00 0.00 -0.297 N ATOM 20 H LIG 1 0.079 3.647 1.603 0.00 0.00 +0.154 HD BRANCH 19 21 ATOM 21 C LIG 1 -1.520 2.796 0.747 0.00 0.00 +0.164 A ATOM 22 C LIG 1 -2.374 3.855 0.992 0.00 0.00 +0.181 A ATOM 23 F LIG 1 -1.920 5.070 1.331 0.00 0.00 -0.200 F ATOM 24 C LIG 1 -3.714 3.603 0.889 0.00 0.00 +0.156 A ATOM 25 N LIG 1 -4.213 2.394 0.569 0.00 0.00 -0.220 NA ATOM 26 C LIG 1 -3.338 1.399 0.338 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -2.006 1.582 0.420 0.00 0.00 -0.196 NA BRANCH 26 28 ATOM 28 N LIG 1 -3.829 0.124 0.048 0.00 0.00 -0.297 N ATOM 29 C LIG 1 -5.154 0.129 -0.589 0.00 0.00 +0.126 C ATOM 30 C LIG 1 -5.720 -1.310 -0.722 0.00 0.00 +0.068 C ATOM 31 C LIG 1 -6.343 -1.784 0.596 0.00 0.00 +0.025 C ATOM 32 N LIG 1 -4.780 -2.296 -1.288 0.00 0.00 -0.308 NA ATOM 33 H LIG 1 -5.138 -3.240 -1.155 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 -3.402 -2.197 -0.768 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -3.209 -2.990 0.530 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -2.857 -0.751 -0.627 0.00 0.00 +0.126 C ENDBRANCH 26 28 ENDBRANCH 19 21 ENDBRANCH 5 19 TORSDOF 6