REMARK Name = BDB041189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.593 -0.831 0.693 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.175 -1.234 1.527 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 -4.105 -0.127 0.121 0.00 0.00 +0.181 A ATOM 4 N LIG 1 -4.822 -0.928 0.931 0.00 0.00 -0.223 NA ATOM 5 C LIG 1 -4.046 -1.727 1.693 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -2.664 -1.712 1.637 0.00 0.00 +0.192 A ATOM 7 O LIG 1 -2.143 -2.614 2.518 0.00 0.00 -0.458 OA ATOM 8 C LIG 1 -3.204 -3.208 3.133 0.00 0.00 +0.198 A ATOM 9 C LIG 1 -1.986 -0.857 0.777 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -4.393 -2.697 2.660 0.00 0.00 +0.069 A ATOM 11 N LIG 1 -2.760 -0.048 0.015 0.00 0.00 -0.207 NA BRANCH 3 14 ATOM 12 C LIG 1 -3.324 2.899 -0.781 0.00 0.00 +0.068 C ATOM 13 C LIG 1 -4.539 2.106 -1.088 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -4.857 0.807 -0.704 0.00 0.00 +0.109 A ATOM 15 N LIG 1 -6.089 0.580 -1.295 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -6.470 1.740 -1.916 0.00 0.00 +0.200 A ATOM 17 N LIG 1 -5.552 2.670 -1.826 0.00 0.00 -0.240 NA BRANCH 15 18 ATOM 18 C LIG 1 -6.865 -0.658 -1.304 0.00 0.00 +0.083 C ATOM 19 C LIG 1 -8.015 -0.591 -0.299 0.00 0.00 +0.030 C ATOM 20 C LIG 1 -7.380 -1.023 -2.701 0.00 0.00 +0.030 C ENDBRANCH 15 18 ENDBRANCH 3 14 ENDBRANCH 1 9 BRANCH 1 21 ATOM 21 C LIG 1 -0.017 0.417 0.215 0.00 0.00 +0.110 C BRANCH 21 22 ATOM 22 C LIG 1 1.525 0.350 0.135 0.00 0.00 -0.014 C ATOM 23 C LIG 1 2.009 -0.801 -0.776 0.00 0.00 +0.009 C ATOM 24 C LIG 1 3.542 -0.829 -0.866 0.00 0.00 +0.013 C ATOM 25 C LIG 1 4.178 0.326 -0.049 0.00 0.00 +0.013 C ATOM 26 C LIG 1 3.584 1.652 -0.590 0.00 0.00 +0.013 C ATOM 27 C LIG 1 3.708 0.186 1.424 0.00 0.00 +0.013 C ATOM 28 C LIG 1 2.056 1.674 -0.464 0.00 0.00 +0.009 C ATOM 29 C LIG 1 2.176 0.180 1.526 0.00 0.00 +0.009 C BRANCH 25 30 ATOM 30 C LIG 1 5.701 0.227 -0.119 0.00 0.00 +0.047 A ATOM 31 N LIG 1 6.249 -0.904 0.397 0.00 0.00 -0.259 NA ATOM 32 C LIG 1 7.593 -1.052 0.359 0.00 0.00 +0.123 A ATOM 33 C LIG 1 8.458 -0.113 -0.172 0.00 0.00 +0.073 A ATOM 34 C LIG 1 7.890 1.042 -0.710 0.00 0.00 +0.015 A ATOM 35 C LIG 1 6.505 1.216 -0.682 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 9.931 -0.371 -0.191 0.00 0.00 +0.419 C ATOM 37 F LIG 1 10.674 0.769 -0.259 0.00 0.00 -0.166 F ATOM 38 F LIG 1 10.312 -1.128 -1.255 0.00 0.00 -0.166 F ATOM 39 F LIG 1 10.370 -1.033 0.915 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 25 30 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7