REMARK Name = BDB041620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.662 -0.352 0.806 0.00 0.00 +0.083 C ATOM 2 C LIG 1 0.736 -0.766 0.307 0.00 0.00 +0.172 C ATOM 3 C LIG 1 0.930 -2.298 0.437 0.00 0.00 +0.242 C ATOM 4 O LIG 1 2.002 -2.762 0.843 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.113 -3.118 -0.030 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.383 -2.533 -0.160 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.598 -3.112 -0.516 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.449 -2.153 -0.961 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -2.976 -1.014 -0.437 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -3.824 0.203 -0.528 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.679 -1.204 0.110 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -0.950 3.220 -0.613 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -0.680 1.848 -0.509 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.015 1.112 0.641 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -1.677 1.784 1.681 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.006 3.133 1.562 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -1.656 3.845 0.413 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 N LIG 1 -0.591 3.842 -1.851 0.00 0.00 -0.217 N ATOM 19 H LIG 1 0.224 3.421 -2.305 0.00 0.00 +0.174 HD BRANCH 18 20 ATOM 20 S LIG 1 -0.522 5.514 -2.050 0.00 0.00 +0.065 S ATOM 21 O LIG 1 0.055 6.092 -0.854 0.00 0.00 -0.151 OA ATOM 22 O LIG 1 0.123 5.708 -3.332 0.00 0.00 -0.151 OA BRANCH 20 24 ATOM 23 C LIG 1 -2.539 7.265 -1.878 0.00 0.00 +0.030 C ATOM 24 C LIG 1 -2.177 6.019 -2.213 0.00 0.00 +0.148 C ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 25 ATOM 25 C LIG 1 -3.105 -4.422 -0.294 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -4.192 -4.876 -1.055 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -4.727 -6.144 -0.825 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.197 -6.955 0.177 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.140 -6.495 0.961 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.598 -5.228 0.736 0.00 0.00 +0.028 A ENDBRANCH 7 25 BRANCH 2 31 ATOM 31 N LIG 1 1.828 -0.098 1.029 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.262 -0.650 1.762 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 2.626 0.833 0.396 0.00 0.00 +0.245 C ATOM 34 O LIG 1 2.409 1.254 -0.734 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 3.826 1.294 1.147 0.00 0.00 +0.037 A ATOM 36 C LIG 1 4.926 1.771 0.420 0.00 0.00 +0.025 A ATOM 37 C LIG 1 6.083 2.217 1.080 0.00 0.00 +0.056 A ATOM 38 C LIG 1 6.111 2.202 2.483 0.00 0.00 +0.012 A ATOM 39 C LIG 1 5.011 1.743 3.211 0.00 0.00 +0.001 A ATOM 40 C LIG 1 3.870 1.292 2.546 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 7.260 2.741 0.293 0.00 0.00 +0.417 C ATOM 42 F LIG 1 7.393 2.153 -0.927 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.450 2.548 0.928 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.174 4.079 0.061 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 2 31 BRANCH 5 45 ATOM 45 C LIG 1 0.280 -4.438 -0.528 0.00 0.00 +0.112 C ATOM 46 C LIG 1 1.073 -4.342 -1.828 0.00 0.00 +0.025 C ENDBRANCH 5 45 TORSDOF 9