REMARK Name = BDB026369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.042 1.861 -1.110 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -2.134 1.076 -1.394 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -0.870 1.198 -0.877 0.00 0.00 -0.299 N ATOM 4 C LIG 1 0.412 0.685 -1.352 0.00 0.00 +0.119 C ATOM 5 C LIG 1 1.029 1.740 -0.492 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.145 2.584 -1.012 0.00 0.00 +0.116 C ATOM 7 N LIG 1 2.705 2.519 0.331 0.00 0.00 -0.328 N ATOM 8 C LIG 1 1.906 1.345 0.654 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.302 2.369 -0.204 0.00 0.00 +0.119 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 4.104 2.590 0.589 0.00 0.00 +0.053 A ATOM 11 C LIG 1 5.077 1.693 0.062 0.00 0.00 +0.029 A ATOM 12 C LIG 1 6.401 1.908 0.429 0.00 0.00 +0.110 A ATOM 13 S LIG 1 7.476 0.773 -0.248 0.00 0.00 -0.073 S ATOM 14 C LIG 1 6.215 -0.046 -1.058 0.00 0.00 +0.001 A ATOM 15 N LIG 1 6.869 2.883 1.230 0.00 0.00 -0.247 NA ATOM 16 C LIG 1 5.919 3.708 1.705 0.00 0.00 +0.126 A ATOM 17 C LIG 1 4.993 0.551 -0.812 0.00 0.00 +0.023 A ATOM 18 C LIG 1 4.561 3.622 1.434 0.00 0.00 +0.094 A BRANCH 18 19 ATOM 19 C LIG 1 3.623 4.620 2.042 0.00 0.00 +0.421 C ATOM 20 F LIG 1 2.680 4.056 2.847 0.00 0.00 -0.166 F ATOM 21 F LIG 1 2.947 5.358 1.117 0.00 0.00 -0.166 F ATOM 22 F LIG 1 4.260 5.537 2.830 0.00 0.00 -0.166 F ENDBRANCH 18 19 BRANCH 14 23 ATOM 23 C LIG 1 6.513 -1.247 -1.912 0.00 0.00 +0.155 C BRANCH 23 24 ATOM 24 C LIG 1 6.040 -2.549 -1.292 0.00 0.00 +0.394 C ATOM 25 F LIG 1 4.699 -2.552 -1.107 0.00 0.00 -0.170 F ATOM 26 F LIG 1 6.332 -3.589 -2.107 0.00 0.00 -0.170 F ATOM 27 F LIG 1 6.626 -2.792 -0.101 0.00 0.00 -0.170 F ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 7 10 BRANCH 2 28 ATOM 28 C LIG 1 -2.360 -0.125 -2.325 0.00 0.00 +0.144 C ATOM 29 C LIG 1 -2.315 -1.496 -1.632 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -3.202 -1.515 -0.370 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -4.622 -1.339 -0.945 0.00 0.00 +0.136 C ATOM 32 C LIG 1 -4.353 -1.371 -2.475 0.00 0.00 +0.083 C ATOM 33 C LIG 1 -3.167 -2.322 -2.590 0.00 0.00 +0.027 C ATOM 34 N LIG 1 -3.734 -0.098 -2.920 0.00 0.00 -0.300 NA ATOM 35 H LIG 1 -4.240 0.699 -2.518 0.00 0.00 +0.123 HD BRANCH 31 36 ATOM 36 O LIG 1 -5.463 -2.436 -0.587 0.00 0.00 -0.370 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.266 -2.187 0.568 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 C LIG 1 -5.483 -2.295 1.851 0.00 0.00 -0.022 A ATOM 39 C LIG 1 -4.960 -3.531 2.257 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -4.227 -3.637 3.440 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.008 -2.508 4.227 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.521 -1.274 3.833 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.255 -1.166 2.650 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 2 28 TORSDOF 8