REMARK Name = BDB036694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.444 -3.685 -2.607 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.951 -3.664 -3.491 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.781 -2.221 0.568 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.539 -1.167 -0.004 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.283 -0.765 -1.320 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.262 -1.427 -1.999 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.486 -2.444 -1.471 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.595 -2.764 -2.533 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.847 -2.028 -3.622 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.883 -1.183 -3.279 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.763 -2.867 -0.157 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.303 -3.476 2.545 0.00 0.00 +0.277 C ATOM 13 O LIG 1 3.143 -2.555 1.857 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.533 -0.553 0.805 0.00 0.00 -0.297 N ATOM 15 H LIG 1 4.691 -1.128 1.636 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.089 0.676 0.702 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.170 1.002 1.482 0.00 0.00 -0.264 N ATOM 18 H LIG 1 6.651 0.409 2.146 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.625 2.254 1.301 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 5.795 2.750 0.382 0.00 0.00 +0.068 A ATOM 21 C LIG 1 4.818 1.816 -0.021 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 5.934 4.210 -0.134 0.00 0.00 +0.040 C ATOM 23 C LIG 1 4.707 5.039 -0.407 0.00 0.00 +0.010 C ATOM 24 C LIG 1 5.559 4.563 -1.549 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 -1.473 -4.068 -1.342 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.685 -4.597 -1.936 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.717 -4.885 -0.417 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.901 -2.512 -0.600 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.359 -1.464 -1.411 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -2.676 -0.224 -0.824 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -2.540 0.015 0.553 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -2.068 -1.054 1.327 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -1.784 -2.309 0.773 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -2.816 1.243 1.137 0.00 0.00 -0.319 N ATOM 35 C LIG 1 -3.518 1.286 2.443 0.00 0.00 +0.201 C ATOM 36 C LIG 1 -4.909 1.961 2.405 0.00 0.00 +0.233 C ATOM 37 O LIG 1 -5.706 1.773 3.328 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -5.191 2.837 1.355 0.00 0.00 -0.302 N ATOM 39 C LIG 1 -6.523 3.407 1.270 0.00 0.00 +0.132 C ATOM 40 C LIG 1 -4.414 2.782 0.119 0.00 0.00 +0.126 C ATOM 41 C LIG 1 -2.937 2.482 0.368 0.00 0.00 +0.124 C ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -2.506 -1.714 -2.751 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.539 -0.595 -3.630 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 -1.321 -3.267 1.633 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.412 -3.979 2.224 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10