REMARK Name = BDB036594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.263 -1.969 -0.859 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.675 -0.616 -0.705 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.994 0.223 0.189 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.935 -0.337 0.896 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.514 -1.647 0.776 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.420 -1.737 1.677 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.201 -0.572 2.293 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.150 0.305 1.800 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.185 -2.495 -0.125 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.724 -4.081 -1.884 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.993 -2.687 -1.784 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.788 -0.174 -1.470 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.998 -0.864 -2.194 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.638 0.852 -1.233 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.536 1.232 -2.199 0.00 0.00 -0.264 N ATOM 16 H LIG 1 6.643 0.842 -3.127 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.332 2.254 -1.843 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.942 2.525 -0.597 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.896 1.683 -0.166 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.617 3.649 0.238 0.00 0.00 +0.040 C ATOM 21 C LIG 1 6.821 4.440 1.244 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.858 3.459 1.713 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.334 -2.886 1.876 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.237 -3.662 1.229 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.815 -2.904 2.664 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.398 -4.199 2.364 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.568 -2.516 4.037 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.786 -1.694 1.814 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.500 -0.711 2.503 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.251 0.239 1.797 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -4.275 0.242 0.396 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -3.554 -0.748 -0.287 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -2.846 -1.730 0.414 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.058 1.304 -0.349 0.00 0.00 +0.087 C ATOM 35 N LIG 1 -5.840 0.758 -1.476 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -7.126 0.214 -1.060 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -5.989 1.858 -2.428 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -4.594 2.450 -2.443 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -4.137 2.354 -0.993 0.00 0.00 +0.025 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -3.595 -0.711 3.867 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -2.835 0.356 4.440 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -2.167 -2.694 -0.290 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.073 -3.552 -0.991 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10