REMARK Name = BDB053673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.742 0.694 -2.071 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.956 0.587 -0.921 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.578 0.367 -1.026 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.034 0.261 -2.280 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.752 0.377 -3.427 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.131 0.595 -3.323 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.421 0.043 -2.301 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.907 -0.008 -1.409 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.267 -0.023 -3.393 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.950 0.072 -4.575 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.723 -0.306 -2.991 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -4.035 0.207 -1.637 0.00 0.00 -0.289 NA ATOM 13 C LIG 1 -4.120 1.686 -1.596 0.00 0.00 +0.119 C ATOM 14 C LIG 1 -5.199 2.022 -0.555 0.00 0.00 +0.158 C ATOM 15 C LIG 1 -5.649 0.662 -0.004 0.00 0.00 +0.163 C ATOM 16 C LIG 1 -5.354 -0.258 -1.186 0.00 0.00 +0.119 C BRANCH 14 17 ATOM 17 O LIG 1 -4.693 2.845 0.493 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -5.453 3.062 1.063 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 15 19 ATOM 19 O LIG 1 -7.038 0.725 0.311 0.00 0.00 -0.358 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.514 -0.019 1.459 0.00 0.00 +0.159 C ATOM 21 C LIG 1 -6.985 0.627 2.748 0.00 0.00 +0.050 C ATOM 22 C LIG 1 -7.109 -1.498 1.388 0.00 0.00 +0.050 C BRANCH 20 23 ATOM 23 C LIG 1 -9.064 0.061 1.480 0.00 0.00 +0.418 C ATOM 24 F LIG 1 -9.607 -0.496 0.371 0.00 0.00 -0.168 F ATOM 25 F LIG 1 -9.578 -0.594 2.549 0.00 0.00 -0.168 F ATOM 26 F LIG 1 -9.499 1.341 1.548 0.00 0.00 -0.168 F ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 S LIG 1 4.494 0.993 -1.962 0.00 0.00 -0.048 S BRANCH 27 34 ATOM 28 C LIG 1 6.404 -1.318 0.509 0.00 0.00 +0.153 A ATOM 29 C LIG 1 5.958 -2.615 0.073 0.00 0.00 +0.105 A ATOM 30 N LIG 1 5.089 -2.677 -0.974 0.00 0.00 -0.234 N ATOM 31 C LIG 1 4.787 -3.985 -1.236 0.00 0.00 +0.113 A ATOM 32 C LIG 1 5.475 -4.775 -0.340 0.00 0.00 +0.022 A ATOM 33 N LIG 1 4.612 -1.619 -1.631 0.00 0.00 -0.139 NA ATOM 34 C LIG 1 5.046 -0.487 -1.178 0.00 0.00 +0.214 A ATOM 35 C LIG 1 6.221 -3.905 0.495 0.00 0.00 +0.033 A ATOM 36 N LIG 1 5.921 -0.301 -0.138 0.00 0.00 -0.203 NA BRANCH 28 37 ATOM 37 N LIG 1 7.291 -1.216 1.557 0.00 0.00 -0.281 N ATOM 38 H LIG 1 7.626 -2.075 1.968 0.00 0.00 +0.155 HD BRANCH 37 44 ATOM 39 C LIG 1 8.634 3.472 2.598 0.00 0.00 +0.065 C ATOM 40 C LIG 1 8.420 2.013 2.498 0.00 0.00 +0.035 A ATOM 41 N LIG 1 9.089 1.115 3.276 0.00 0.00 -0.280 N ATOM 42 H LIG 1 9.785 1.301 3.990 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 8.755 -0.161 3.033 0.00 0.00 -0.158 NA ATOM 44 C LIG 1 7.844 -0.094 2.056 0.00 0.00 +0.146 A ATOM 45 C LIG 1 7.600 1.252 1.694 0.00 0.00 +0.068 A ENDBRANCH 37 44 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 11