REMARK Name = BDB023269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.816 -1.641 1.744 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.517 -1.104 2.548 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -1.048 -1.692 0.576 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.502 -2.072 -0.493 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.313 -1.226 0.767 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.102 -1.089 -0.349 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.320 -0.644 0.055 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.341 -0.489 1.431 0.00 0.00 +0.056 A ATOM 9 C LIG 1 3.530 -0.041 2.016 0.00 0.00 +0.136 A ATOM 10 C LIG 1 4.641 0.238 1.213 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.591 0.084 -0.181 0.00 0.00 +0.036 A ATOM 12 F LIG 1 3.617 0.124 3.343 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.405 -0.378 -0.780 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.050 -0.867 1.885 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.728 0.357 -0.972 0.00 0.00 -0.324 N ATOM 16 C LIG 1 6.809 1.254 -0.663 0.00 0.00 +0.143 C ATOM 17 C LIG 1 7.200 1.178 -2.148 0.00 0.00 +0.200 C ATOM 18 F LIG 1 7.557 2.343 -2.739 0.00 0.00 -0.242 F ATOM 19 C LIG 1 5.751 0.713 -2.365 0.00 0.00 +0.143 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 S LIG 1 -3.449 -1.938 1.784 0.00 0.00 +0.078 S ATOM 21 O LIG 1 -3.906 -1.485 3.082 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -3.661 -3.311 1.377 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -3.889 0.525 0.617 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -4.139 -0.853 0.565 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -4.952 -1.405 -0.436 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -5.520 -0.583 -1.413 0.00 0.00 -0.048 A ATOM 27 C LIG 1 -6.413 -1.164 -2.470 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -5.283 0.793 -1.359 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -4.468 1.341 -0.360 0.00 0.00 +0.048 A BRANCH 23 31 ATOM 30 C LIG 1 -3.115 2.381 1.891 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -3.056 0.987 1.600 0.00 0.00 -0.493 OA ENDBRANCH 23 31 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 5