REMARK Name = BDB036646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.630 -0.515 5.000 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.393 0.126 5.756 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 1.999 -1.641 0.596 0.00 0.00 +0.142 A ATOM 4 C LIG 1 2.391 -0.453 -0.080 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.400 0.764 0.612 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.001 0.738 1.946 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.592 -0.392 2.631 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.223 0.114 3.909 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.478 1.424 4.009 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.942 1.816 2.769 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.614 -1.622 1.947 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 1.599 -3.992 0.416 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.026 -2.776 -0.189 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 2.754 -0.568 -1.448 0.00 0.00 -0.297 N ATOM 15 H LIG 1 2.512 -1.507 -1.777 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 3.447 0.279 -2.242 0.00 0.00 +0.119 A ATOM 17 N LIG 1 3.497 0.051 -3.596 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.046 -0.696 -4.111 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 4.219 0.952 -4.283 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 4.664 1.769 -3.329 0.00 0.00 +0.068 A ATOM 21 C LIG 1 4.224 1.398 -2.043 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 5.590 2.981 -3.608 0.00 0.00 +0.040 C ATOM 23 C LIG 1 5.026 4.374 -3.491 0.00 0.00 +0.010 C ATOM 24 C LIG 1 5.368 3.818 -4.842 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.532 -1.724 4.870 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.188 -2.945 4.570 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.355 -1.648 6.060 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.560 -1.259 3.495 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.024 0.066 3.399 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.658 0.482 2.220 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -2.829 -0.401 1.142 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -2.442 -1.737 1.294 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -1.832 -2.170 2.471 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -1.816 0.885 4.477 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.141 2.265 4.346 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -1.453 -3.483 2.506 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -2.462 -4.277 3.135 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -3.426 0.084 -0.168 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -2.614 -0.289 -1.340 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -3.216 0.056 -2.654 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -4.748 -0.024 -2.744 0.00 0.00 +0.027 C ATOM 42 C LIG 1 -2.642 -0.912 -3.713 0.00 0.00 +0.027 C ATOM 43 C LIG 1 -2.735 1.488 -2.910 0.00 0.00 +0.023 C ATOM 44 C LIG 1 -1.355 1.554 -2.279 0.00 0.00 +0.017 C ATOM 45 C LIG 1 -1.290 0.371 -1.324 0.00 0.00 +0.085 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11