REMARK Name = BDB036449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.020 2.175 -0.853 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.592 0.882 -0.817 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.023 -0.086 0.023 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.896 0.294 0.753 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.310 1.546 0.710 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.792 1.437 1.599 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.861 0.218 2.139 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.194 -0.499 1.605 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.874 2.525 -0.121 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.415 4.001 -0.960 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.568 3.116 -1.698 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.752 0.646 -1.596 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.745 1.240 -2.428 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.667 -0.344 -1.506 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.014 -0.963 -0.332 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.658 -0.771 0.596 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.963 -1.907 -0.471 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.265 -1.840 -1.769 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.503 -0.879 -2.459 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.335 -2.744 -2.432 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.543 -2.111 -3.075 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.693 -2.868 -1.788 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.689 2.464 1.857 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.700 3.283 1.256 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.119 2.267 2.708 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.879 3.482 2.481 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.758 1.873 4.053 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.970 0.966 1.861 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.516 -0.121 2.546 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -5.175 -1.140 1.843 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -5.269 -1.107 0.446 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -4.724 -0.009 -0.233 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -4.108 1.034 0.468 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.926 -2.167 -0.312 0.00 0.00 +0.227 A ATOM 35 O LIG 1 -6.418 -3.231 0.402 0.00 0.00 -0.444 OA ATOM 36 C LIG 1 -6.961 -4.045 -0.544 0.00 0.00 +0.217 A ATOM 37 C LIG 1 -6.780 -3.454 -1.768 0.00 0.00 +0.152 A ATOM 38 N LIG 1 -6.122 -2.260 -1.615 0.00 0.00 -0.217 NA ENDBRANCH 31 34 BRANCH 29 39 ATOM 39 O LIG 1 -4.540 -0.171 3.913 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -3.636 -1.159 4.415 0.00 0.00 +0.277 C ENDBRANCH 29 39 BRANCH 33 41 ATOM 41 O LIG 1 -3.588 2.093 -0.235 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -4.625 2.868 -0.846 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10