REMARK Name = BDB001560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.127 0.666 -1.320 0.00 0.00 -0.316 NA ATOM 2 H LIG 1 0.307 0.529 -2.316 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.407 0.772 -0.607 0.00 0.00 +0.082 C BRANCH 3 4 ATOM 4 C LIG 1 2.363 1.804 -1.210 0.00 0.00 +0.032 C BRANCH 4 5 ATOM 5 C LIG 1 3.642 1.980 -0.390 0.00 0.00 +0.111 C BRANCH 5 6 ATOM 6 N LIG 1 4.472 0.749 -0.374 0.00 0.00 -0.172 NA BRANCH 6 7 ATOM 7 S LIG 1 5.604 0.549 -1.634 0.00 0.00 +0.061 S ATOM 8 O LIG 1 4.992 0.980 -2.873 0.00 0.00 -0.153 OA ATOM 9 O LIG 1 6.181 -0.773 -1.512 0.00 0.00 -0.153 OA BRANCH 7 10 ATOM 10 C LIG 1 6.884 1.726 -1.236 0.00 0.00 +0.105 A ATOM 11 C LIG 1 7.952 1.338 -0.418 0.00 0.00 +0.028 A ATOM 12 C LIG 1 8.961 2.254 -0.124 0.00 0.00 +0.002 A ATOM 13 C LIG 1 8.913 3.543 -0.659 0.00 0.00 +0.000 A ATOM 14 C LIG 1 7.864 3.917 -1.500 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.850 3.006 -1.799 0.00 0.00 +0.028 A ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 4.948 0.357 0.977 0.00 0.00 +0.144 C BRANCH 16 17 ATOM 17 C LIG 1 3.870 -0.300 1.809 0.00 0.00 -0.032 A ATOM 18 C LIG 1 3.417 -1.584 1.474 0.00 0.00 +0.005 A ATOM 19 C LIG 1 2.418 -2.203 2.228 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.861 -1.543 3.322 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.300 -0.265 3.662 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.301 0.354 2.910 0.00 0.00 +0.005 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.732 1.833 -1.125 0.00 0.00 +0.082 C BRANCH 23 24 ATOM 24 C LIG 1 -2.160 1.543 -1.588 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 -2.810 0.418 -0.781 0.00 0.00 +0.111 C BRANCH 25 26 ATOM 26 N LIG 1 -4.254 0.385 -1.067 0.00 0.00 -0.172 NA BRANCH 26 28 ATOM 27 O LIG 1 -6.637 1.133 -0.612 0.00 0.00 -0.153 OA ATOM 28 S LIG 1 -5.353 1.000 0.047 0.00 0.00 +0.061 S ATOM 29 O LIG 1 -4.737 2.144 0.691 0.00 0.00 -0.153 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.500 -0.268 1.291 0.00 0.00 +0.105 A ATOM 31 C LIG 1 -4.512 -0.392 2.275 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -4.642 -1.364 3.268 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -5.764 -2.195 3.289 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.766 -2.044 2.331 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.643 -1.072 1.337 0.00 0.00 +0.028 A ENDBRANCH 28 30 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 -4.703 -0.483 -2.163 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -5.267 -1.826 -1.769 0.00 0.00 -0.032 A ATOM 38 C LIG 1 -4.465 -2.801 -1.160 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -4.999 -4.046 -0.818 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.336 -4.332 -1.085 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.143 -3.374 -1.695 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.611 -2.128 -2.036 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 16