REMARK Name = BDB023315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.783 -1.500 -1.224 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.963 -0.519 -1.035 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.583 -2.073 -0.774 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.416 -3.280 -0.691 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.419 -1.083 -0.422 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.582 -1.530 0.157 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.366 -0.449 0.407 0.00 0.00 +0.140 A ATOM 8 C LIG 1 1.729 0.709 -0.006 0.00 0.00 +0.056 A ATOM 9 C LIG 1 2.401 1.922 0.182 0.00 0.00 +0.136 A ATOM 10 C LIG 1 3.671 1.933 0.767 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.299 0.744 1.167 0.00 0.00 +0.036 A ATOM 12 F LIG 1 1.834 3.079 -0.190 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.630 -0.481 0.995 0.00 0.00 +0.070 A ATOM 14 C LIG 1 0.480 0.298 -0.542 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.577 0.778 1.768 0.00 0.00 -0.330 N ATOM 16 C LIG 1 6.591 1.781 1.600 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.567 0.778 2.223 0.00 0.00 +0.038 C ATOM 18 C LIG 1 6.543 -0.285 1.815 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -3.174 -2.404 -1.361 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -3.579 -2.847 -0.045 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.012 -3.312 -2.475 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.449 0.062 -1.265 0.00 0.00 +0.182 A ATOM 23 C LIG 1 -4.393 -1.203 -1.861 0.00 0.00 +0.153 A ATOM 24 C LIG 1 -5.312 -1.572 -2.857 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.296 -0.672 -3.266 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -6.356 0.592 -2.687 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -5.436 0.952 -1.702 0.00 0.00 +0.167 A ATOM 28 F LIG 1 -5.508 2.196 -1.206 0.00 0.00 -0.202 F BRANCH 22 29 ATOM 29 O LIG 1 -3.489 0.386 -0.342 0.00 0.00 -0.487 OA BRANCH 29 31 ATOM 30 C LIG 1 -2.981 0.973 1.909 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -3.940 1.194 0.753 0.00 0.00 +0.226 C ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 6