REMARK Name = BDB041473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.548 1.038 0.946 0.00 0.00 -0.180 N ATOM 2 H LIG 1 -0.052 0.827 1.735 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.293 0.504 -0.322 0.00 0.00 +0.263 C ATOM 4 O LIG 1 1.151 0.345 -1.175 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.117 0.087 -0.567 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -2.195 0.583 0.186 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -3.533 0.169 -0.025 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -3.741 -0.788 -1.059 0.00 0.00 -0.023 A ATOM 9 C LIG 1 -2.659 -1.276 -1.820 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -1.360 -0.841 -1.577 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 -4.749 0.750 0.863 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -4.510 1.835 1.954 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -4.411 0.698 2.986 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -5.260 -0.155 2.026 0.00 0.00 +0.008 C ENDBRANCH 7 11 BRANCH 8 15 ATOM 15 C LIG 1 -5.130 -1.307 -1.390 0.00 0.00 +0.178 C BRANCH 15 16 ATOM 16 N LIG 1 -5.922 -0.364 -2.171 0.00 0.00 -0.267 N ATOM 17 N LIG 1 -7.184 -0.076 -1.784 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 -7.621 0.764 -2.725 0.00 0.00 +0.134 A ATOM 19 C LIG 1 -6.662 0.995 -3.726 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -5.577 0.238 -3.351 0.00 0.00 +0.108 A ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 S LIG 1 2.058 1.543 1.464 0.00 0.00 +0.096 S ATOM 22 O LIG 1 2.378 2.735 0.703 0.00 0.00 -0.148 OA ATOM 23 O LIG 1 1.952 1.609 2.911 0.00 0.00 -0.148 OA BRANCH 21 25 ATOM 24 C LIG 1 2.900 -1.101 1.386 0.00 0.00 +0.165 A ATOM 25 C LIG 1 3.193 0.220 1.067 0.00 0.00 +0.239 A ATOM 26 N LIG 1 4.349 0.653 0.483 0.00 0.00 -0.228 NA ATOM 27 C LIG 1 5.274 -0.272 0.151 0.00 0.00 +0.049 A ATOM 28 C LIG 1 5.057 -1.625 0.419 0.00 0.00 +0.027 A ATOM 29 C LIG 1 3.871 -2.037 1.039 0.00 0.00 +0.051 A BRANCH 27 30 ATOM 30 C LIG 1 6.561 0.212 -0.527 0.00 0.00 +0.005 C ATOM 31 C LIG 1 7.783 -0.160 0.334 0.00 0.00 +0.017 C ATOM 32 C LIG 1 6.562 1.746 -0.710 0.00 0.00 +0.017 C ATOM 33 C LIG 1 6.694 -0.429 -1.921 0.00 0.00 +0.017 C ENDBRANCH 27 30 BRANCH 24 35 ATOM 34 C LIG 1 1.524 -2.726 2.452 0.00 0.00 +0.277 C ATOM 35 O LIG 1 1.712 -1.393 1.992 0.00 0.00 -0.492 OA ENDBRANCH 24 35 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 8