REMARK Name = BDB055014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.005 -0.218 -2.384 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -2.145 0.607 -1.657 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.899 0.129 -1.236 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.494 -1.176 -1.544 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.355 -1.996 -2.273 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -2.602 -1.519 -2.694 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.770 -1.579 -1.087 0.00 0.00 -0.284 N ATOM 8 H LIG 1 1.331 -0.901 -0.577 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 1.422 -2.781 -1.297 0.00 0.00 +0.231 C ATOM 10 O LIG 1 1.001 -3.747 -1.926 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 2.780 -2.832 -0.582 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 3.408 -1.491 -0.523 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 4.571 -1.488 0.382 0.00 0.00 +0.100 C ATOM 14 C LIG 1 5.392 -0.257 -0.039 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.842 0.098 -1.424 0.00 0.00 +0.032 C ATOM 16 C LIG 1 3.957 -1.075 -1.815 0.00 0.00 +0.086 C BRANCH 14 17 ATOM 17 S LIG 1 5.168 1.097 1.161 0.00 0.00 -0.033 S ATOM 18 O LIG 1 5.379 0.469 2.684 0.00 0.00 -0.161 OA BRANCH 17 19 ATOM 19 C LIG 1 6.639 2.176 0.816 0.00 0.00 +0.026 C ATOM 20 C LIG 1 6.536 3.367 1.792 0.00 0.00 +0.023 C ATOM 21 C LIG 1 7.958 1.439 1.082 0.00 0.00 +0.023 C ATOM 22 C LIG 1 6.605 2.724 -0.613 0.00 0.00 +0.023 C ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 S LIG 1 -4.589 0.393 -2.917 0.00 0.00 -0.048 S BRANCH 23 30 ATOM 24 C LIG 1 -6.350 -0.610 0.407 0.00 0.00 +0.153 A ATOM 25 C LIG 1 -7.128 -1.736 -0.037 0.00 0.00 +0.105 A ATOM 26 N LIG 1 -7.046 -2.097 -1.348 0.00 0.00 -0.234 N ATOM 27 C LIG 1 -7.851 -3.180 -1.571 0.00 0.00 +0.113 A ATOM 28 C LIG 1 -8.460 -3.517 -0.382 0.00 0.00 +0.022 A ATOM 29 N LIG 1 -6.292 -1.482 -2.263 0.00 0.00 -0.139 NA ATOM 30 C LIG 1 -5.622 -0.482 -1.789 0.00 0.00 +0.214 A ATOM 31 C LIG 1 -8.002 -2.598 0.596 0.00 0.00 +0.033 A ATOM 32 N LIG 1 -5.629 -0.022 -0.498 0.00 0.00 -0.203 NA BRANCH 24 33 ATOM 33 N LIG 1 -6.407 -0.217 1.724 0.00 0.00 -0.281 N ATOM 34 H LIG 1 -7.030 -0.724 2.335 0.00 0.00 +0.155 HD BRANCH 33 40 ATOM 35 C LIG 1 -3.406 3.616 2.808 0.00 0.00 +0.065 C ATOM 36 C LIG 1 -4.379 2.505 2.758 0.00 0.00 +0.035 A ATOM 37 N LIG 1 -5.109 2.116 3.844 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -5.094 2.506 4.781 0.00 0.00 +0.189 HD ATOM 39 N LIG 1 -5.931 1.085 3.599 0.00 0.00 -0.158 NA ATOM 40 C LIG 1 -5.733 0.793 2.308 0.00 0.00 +0.146 A ATOM 41 C LIG 1 -4.767 1.658 1.742 0.00 0.00 +0.068 A ENDBRANCH 33 40 ENDBRANCH 24 33 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 9