REMARK Name = BDB059380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.729 1.537 -0.344 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 1.764 0.357 -0.002 0.00 0.00 +0.259 C ATOM 3 N LIG 1 2.893 -0.213 0.556 0.00 0.00 -0.228 N ATOM 4 H LIG 1 3.009 -1.221 0.646 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.571 -0.517 -0.154 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -0.694 0.094 -0.118 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.849 -0.675 -0.255 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -1.734 -2.056 -0.434 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -0.481 -2.667 -0.490 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.675 -1.899 -0.355 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 O LIG 1 -3.133 -0.209 -0.229 0.00 0.00 -0.492 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.317 1.203 -0.126 0.00 0.00 +0.232 C BRANCH 12 13 ATOM 13 C LIG 1 -4.819 1.536 -0.167 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -5.482 1.069 -1.480 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -6.303 -0.205 -1.310 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -7.412 -0.038 -0.271 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -7.046 0.918 0.865 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -5.540 0.988 1.081 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 N LIG 1 4.202 0.567 0.369 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 4.003 1.498 -0.035 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 5.328 -0.230 -0.648 0.00 0.00 +0.076 S ATOM 22 O LIG 1 5.325 0.428 -1.933 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 5.041 -1.649 -0.525 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 6.856 0.095 0.151 0.00 0.00 +0.142 A ATOM 25 C LIG 1 7.238 1.414 0.353 0.00 0.00 +0.150 A ATOM 26 F LIG 1 6.453 2.429 -0.034 0.00 0.00 -0.203 F ATOM 27 C LIG 1 8.448 1.705 0.977 0.00 0.00 +0.040 A ATOM 28 C LIG 1 9.278 0.665 1.398 0.00 0.00 +0.003 A ATOM 29 C LIG 1 8.895 -0.663 1.195 0.00 0.00 +0.002 A ATOM 30 C LIG 1 7.681 -0.954 0.569 0.00 0.00 +0.031 A ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 3 19 TORSDOF 7