REMARK Name = BDB025997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.145 -1.091 0.327 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.364 0.089 0.292 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.990 0.056 0.639 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.599 -1.150 1.023 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.814 -2.311 1.045 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.353 -3.493 1.386 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.538 -2.289 0.706 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.699 -4.040 -0.601 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.098 -2.664 -1.152 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.256 -2.168 -0.367 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.313 -1.671 -1.253 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.889 -1.142 0.645 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.817 -1.276 1.857 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.417 -1.229 1.121 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.512 -1.004 -0.022 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.875 -1.711 -1.271 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.038 -1.178 1.374 0.00 0.00 -0.024 C ATOM 18 C LIG 1 4.001 -0.569 0.367 0.00 0.00 +0.143 C ATOM 19 N LIG 1 5.395 -0.898 0.690 0.00 0.00 -0.295 N ATOM 20 C LIG 1 5.763 -0.829 2.104 0.00 0.00 +0.112 C ATOM 21 C LIG 1 4.883 -1.776 2.930 0.00 0.00 +0.046 C ATOM 22 C LIG 1 3.437 -1.725 2.537 0.00 0.00 -0.020 C BRANCH 19 23 ATOM 23 C LIG 1 6.311 -0.308 -0.181 0.00 0.00 +0.218 A ATOM 24 N LIG 1 5.909 0.022 -1.425 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 6.816 0.562 -2.267 0.00 0.00 +0.127 A ATOM 26 C LIG 1 8.120 0.791 -1.917 0.00 0.00 +0.050 A ATOM 27 C LIG 1 8.459 0.433 -0.639 0.00 0.00 +0.127 A ATOM 28 N LIG 1 7.579 -0.111 0.231 0.00 0.00 -0.222 NA BRANCH 26 29 ATOM 29 C LIG 1 9.078 1.377 -2.851 0.00 0.00 +0.261 C ATOM 30 O LIG 1 10.240 1.587 -2.527 0.00 0.00 -0.296 OA ENDBRANCH 26 29 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.052 1.256 -0.108 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.033 1.062 -0.302 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.549 2.518 -0.288 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.613 2.884 -0.158 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.580 3.489 -0.759 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.747 3.896 0.018 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.601 4.799 -0.503 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -3.369 5.375 -1.851 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -4.151 6.181 -2.338 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -2.236 4.945 -2.494 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -2.064 5.353 -3.406 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.355 4.033 -1.967 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.945 3.327 1.388 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -1.831 3.397 2.153 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.928 3.968 2.075 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.318 2.023 1.327 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7