REMARK Name = BDB048932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.478 1.357 -0.100 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.396 0.642 0.437 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.060 0.914 1.730 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.573 1.883 2.507 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.639 2.609 1.980 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.083 2.353 0.681 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.970 1.088 -1.500 0.00 0.00 +0.140 C BRANCH 7 9 ATOM 8 C LIG 1 -3.205 -1.123 -1.430 0.00 0.00 +0.245 C ATOM 9 N LIG 1 -2.148 -0.324 -1.776 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -1.397 -0.819 -2.240 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -3.226 -2.314 -1.719 0.00 0.00 -0.270 OA BRANCH 8 13 ATOM 12 C LIG 1 -5.442 0.022 -1.341 0.00 0.00 -0.035 A ATOM 13 C LIG 1 -4.330 -0.529 -0.682 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -4.258 -0.556 0.715 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -5.289 -0.007 1.476 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -6.411 0.554 0.849 0.00 0.00 +0.055 A ATOM 17 C LIG 1 -6.476 0.563 -0.557 0.00 0.00 +0.016 A BRANCH 16 18 ATOM 18 C LIG 1 -7.521 1.171 1.667 0.00 0.00 +0.417 C ATOM 19 F LIG 1 -7.619 0.652 2.922 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -8.750 1.014 1.102 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -7.353 2.513 1.829 0.00 0.00 -0.166 F ENDBRANCH 16 18 BRANCH 12 23 ATOM 22 C LIG 1 -6.287 -1.237 -3.344 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -5.580 0.014 -2.844 0.00 0.00 +0.032 C ENDBRANCH 12 23 ENDBRANCH 8 13 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 1.085 0.214 2.328 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 2.192 -0.056 1.558 0.00 0.00 +0.129 A ATOM 26 C LIG 1 2.620 -1.382 1.491 0.00 0.00 +0.053 A ATOM 27 C LIG 1 3.756 -1.720 0.741 0.00 0.00 -0.005 A ATOM 28 C LIG 1 4.198 -3.153 0.656 0.00 0.00 +0.047 C ATOM 29 C LIG 1 4.482 -0.701 0.101 0.00 0.00 +0.125 A ATOM 30 C LIG 1 4.045 0.624 0.168 0.00 0.00 +0.049 A ATOM 31 C LIG 1 2.908 0.950 0.910 0.00 0.00 +0.050 A BRANCH 29 32 ATOM 32 O LIG 1 5.574 -1.083 -0.629 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 6.835 -0.452 -0.354 0.00 0.00 +0.200 C ATOM 34 C LIG 1 7.885 -1.387 -0.981 0.00 0.00 +0.067 C ATOM 35 C LIG 1 7.139 -0.357 1.152 0.00 0.00 +0.067 C BRANCH 33 36 ATOM 36 C LIG 1 7.021 0.916 -1.030 0.00 0.00 +0.348 C ATOM 37 O LIG 1 7.521 1.915 -0.533 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 6.583 0.957 -2.307 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 6.777 1.870 -2.603 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11