REMARK Name = BDB025825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.867 -0.162 -1.265 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.489 0.996 -0.545 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.627 0.970 0.302 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.399 -0.197 0.461 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.006 -1.329 -0.269 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.692 -2.477 -0.153 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.101 -1.321 -1.116 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.807 -2.615 -1.316 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.351 -2.227 -1.619 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -2.816 -2.751 -2.893 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -3.313 -4.043 -3.328 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.658 -1.750 -3.958 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.978 -1.291 -4.594 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.790 -0.540 -3.497 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.016 -0.099 -2.096 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.208 -0.684 -1.440 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.566 -0.221 1.355 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.758 -0.847 1.049 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.845 -0.879 1.854 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 4.764 -0.262 3.044 0.00 0.00 +0.218 A ATOM 21 N LIG 1 3.651 0.376 3.438 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 2.592 0.383 2.596 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 5.882 -0.254 3.880 0.00 0.00 -0.295 N ATOM 24 C LIG 1 5.562 -0.035 5.298 0.00 0.00 +0.136 C ATOM 25 C LIG 1 6.856 0.043 6.123 0.00 0.00 +0.179 C ATOM 26 O LIG 1 7.680 -1.118 5.929 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.044 -1.231 4.544 0.00 0.00 +0.179 C ATOM 28 C LIG 1 6.808 -1.371 3.642 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.294 2.137 -0.760 0.00 0.00 -0.279 N ATOM 30 H LIG 1 -2.040 1.952 -1.429 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.101 3.424 -0.301 0.00 0.00 +0.255 C ATOM 32 O LIG 1 -0.158 3.786 0.394 0.00 0.00 -0.269 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.132 4.352 -0.747 0.00 0.00 +0.086 A ATOM 34 C LIG 1 -3.512 4.267 -0.615 0.00 0.00 +0.074 A ATOM 35 C LIG 1 -4.152 5.407 -1.216 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -3.255 6.306 -1.744 0.00 0.00 +0.046 A ATOM 37 S LIG 1 -1.641 5.799 -1.521 0.00 0.00 -0.092 S BRANCH 34 38 ATOM 38 C LIG 1 -4.238 3.158 0.069 0.00 0.00 +0.419 C ATOM 39 F LIG 1 -5.525 3.484 0.354 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -4.282 2.049 -0.711 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.655 2.799 1.238 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6