REMARK Name = BDB036613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.073 -3.544 -1.073 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.346 -3.658 -2.042 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.726 -2.612 -0.278 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.935 -1.961 -0.641 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.192 -1.121 0.424 0.00 0.00 +0.171 A ATOM 6 C LIG 1 3.287 -0.266 0.514 0.00 0.00 +0.076 A ATOM 7 C LIG 1 4.185 -0.269 -0.565 0.00 0.00 +0.078 A ATOM 8 C LIG 1 3.949 -1.122 -1.679 0.00 0.00 +0.142 A ATOM 9 O LIG 1 1.210 -1.260 1.352 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.828 -1.968 -1.729 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.293 -2.198 0.916 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 4.886 -1.024 -2.686 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 4.812 -1.974 -3.742 0.00 0.00 +0.277 C ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 5.363 0.523 -0.578 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.685 0.665 -1.538 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.016 1.137 0.433 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.000 0.707 1.734 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.531 -0.107 2.109 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.737 1.461 2.569 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.286 2.369 1.758 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.888 2.201 0.416 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.254 3.458 2.298 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.266 4.838 1.693 0.00 0.00 +0.010 C ATOM 24 C LIG 1 9.429 3.912 1.472 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.480 -4.103 -0.773 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.437 -4.807 0.491 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.878 -4.799 -1.984 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.945 -0.235 -0.521 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -4.093 -1.238 0.448 0.00 0.00 +0.053 A ATOM 30 C LIG 1 -3.348 -2.423 0.387 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -2.469 -2.640 -0.674 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -2.363 -1.674 -1.684 0.00 0.00 +0.151 A ATOM 33 C LIG 1 -3.071 -0.470 -1.592 0.00 0.00 +0.053 A BRANCH 28 35 ATOM 34 N LIG 1 -4.837 1.564 0.946 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 -4.731 1.072 -0.451 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -6.097 0.909 -1.161 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -7.199 0.473 -0.206 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -7.292 1.404 1.002 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -6.072 2.317 1.167 0.00 0.00 +0.085 C BRANCH 34 41 ATOM 40 C LIG 1 -3.490 2.453 2.846 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -3.633 2.315 1.334 0.00 0.00 +0.081 C ENDBRANCH 34 41 ENDBRANCH 28 35 BRANCH 30 42 ATOM 42 O LIG 1 -3.593 -3.390 1.323 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.088 -3.014 2.606 0.00 0.00 +0.277 C ENDBRANCH 30 42 BRANCH 32 44 ATOM 44 O LIG 1 -1.520 -1.857 -2.753 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.270 -2.091 -3.950 0.00 0.00 +0.277 C ENDBRANCH 32 44 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 11