REMARK Name = BDB019045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.185 -1.700 0.249 0.00 0.00 +0.030 A ATOM 2 C LIG 1 -1.032 -0.286 0.281 0.00 0.00 +0.093 A ATOM 3 N LIG 1 0.265 0.188 0.344 0.00 0.00 -0.269 N ATOM 4 C LIG 1 0.196 1.554 0.260 0.00 0.00 +0.208 A ATOM 5 N LIG 1 -1.045 1.983 0.219 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 1.396 -0.647 0.455 0.00 0.00 +0.202 A ATOM 7 N LIG 1 1.230 -1.942 0.449 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -1.822 0.848 0.287 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -0.053 -2.434 0.334 0.00 0.00 +0.125 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.977 -4.687 -0.432 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -4.733 -3.876 -0.259 0.00 0.00 +0.126 A ATOM 12 N LIG 1 -4.145 -3.386 -1.367 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -3.003 -2.675 -1.205 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -2.374 -2.160 -2.468 0.00 0.00 +0.066 C ATOM 15 C LIG 1 -2.441 -2.438 0.045 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -3.130 -2.992 1.111 0.00 0.00 +0.123 A ATOM 17 N LIG 1 -4.255 -3.726 0.988 0.00 0.00 -0.240 NA ENDBRANCH 1 15 BRANCH 6 18 ATOM 18 N LIG 1 2.644 -0.070 0.562 0.00 0.00 -0.310 N ATOM 19 H LIG 1 2.685 0.854 0.979 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 3.805 -0.877 0.904 0.00 0.00 +0.143 C BRANCH 20 21 ATOM 21 C LIG 1 5.050 -0.063 0.704 0.00 0.00 +0.012 A ATOM 22 C LIG 1 5.544 0.240 -0.562 0.00 0.00 +0.005 A ATOM 23 C LIG 1 5.000 -0.087 -1.903 0.00 0.00 +0.080 C ATOM 24 C LIG 1 6.207 0.297 -2.759 0.00 0.00 +0.234 C ATOM 25 O LIG 1 7.020 1.246 -2.029 0.00 0.00 -0.491 OA ATOM 26 C LIG 1 6.679 1.025 -0.720 0.00 0.00 +0.124 A ATOM 27 C LIG 1 7.370 1.545 0.355 0.00 0.00 +0.049 A ATOM 28 C LIG 1 6.899 1.250 1.634 0.00 0.00 +0.042 A ATOM 29 C LIG 1 5.754 0.458 1.797 0.00 0.00 +0.129 A ATOM 30 F LIG 1 5.318 0.215 3.042 0.00 0.00 -0.205 F ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 31 ATOM 31 S LIG 1 -3.630 0.858 0.362 0.00 0.00 +0.041 S ATOM 32 O LIG 1 -4.027 0.045 1.757 0.00 0.00 -0.150 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.979 2.608 0.649 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -4.527 3.036 1.864 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -4.829 4.385 2.066 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.590 5.313 1.054 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.052 4.895 -0.162 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -3.751 3.546 -0.366 0.00 0.00 +0.016 A ENDBRANCH 31 33 ENDBRANCH 8 31 TORSDOF 6