REMARK Name = BDB026086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.452 -1.122 -0.417 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.186 0.187 -0.887 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.127 0.653 -0.984 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.198 -0.175 -0.611 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.925 -1.467 -0.153 0.00 0.00 +0.135 A ATOM 6 F LIG 1 1.923 -2.280 0.228 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.381 -1.941 -0.050 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.049 -4.753 -0.182 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.431 -3.425 -0.854 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.374 -2.611 -0.073 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.703 -3.174 0.081 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.793 -1.949 1.118 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.164 -2.581 2.468 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.243 -1.771 1.061 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.801 -1.537 -0.325 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.154 -2.624 -1.273 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.579 0.288 -0.707 0.00 0.00 +0.112 A ATOM 18 S LIG 1 3.097 1.639 0.230 0.00 0.00 -0.063 S ATOM 19 C LIG 1 4.682 1.447 -0.386 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.701 0.413 -1.298 0.00 0.00 +0.132 A ATOM 21 N LIG 1 3.509 -0.267 -1.457 0.00 0.00 -0.246 NA BRANCH 19 22 ATOM 22 C LIG 1 5.740 2.337 0.030 0.00 0.00 +0.255 C ATOM 23 N LIG 1 6.870 1.772 0.636 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.074 0.334 0.856 0.00 0.00 +0.123 C ATOM 25 C LIG 1 7.954 0.034 2.085 0.00 0.00 +0.103 C ATOM 26 N LIG 1 9.207 0.805 2.165 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 10.187 0.361 1.178 0.00 0.00 +0.105 C ATOM 28 C LIG 1 8.900 2.243 2.031 0.00 0.00 +0.103 C ATOM 29 C LIG 1 8.056 2.617 0.798 0.00 0.00 +0.123 C ATOM 30 O LIG 1 5.657 3.554 -0.141 0.00 0.00 -0.269 OA ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.326 0.946 -1.224 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.186 0.420 -1.065 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.381 2.222 -1.718 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.442 2.952 -2.008 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.778 2.687 -1.950 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -4.743 2.936 -0.885 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -5.977 3.377 -1.207 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -6.355 3.610 -2.623 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -7.474 4.003 -2.925 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -5.373 3.362 -3.549 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.622 3.539 -4.516 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -4.112 2.920 -3.230 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.323 2.736 0.538 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.159 3.360 0.833 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.163 1.420 0.831 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.246 3.207 1.418 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6