REMARK Name = BDB034601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.927 -0.036 -1.599 0.00 0.00 +0.267 C ATOM 2 N LIG 1 -0.335 -0.152 -1.046 0.00 0.00 -0.280 N ATOM 3 H LIG 1 -0.376 0.132 -0.069 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 1.260 -0.301 -2.748 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 4.159 1.142 -0.041 0.00 0.00 -0.027 A ATOM 6 C LIG 1 3.670 1.435 1.241 0.00 0.00 +0.028 A ATOM 7 C LIG 1 2.322 1.232 1.554 0.00 0.00 +0.046 A ATOM 8 N LIG 1 1.454 0.761 0.629 0.00 0.00 -0.247 NA ATOM 9 C LIG 1 1.938 0.481 -0.616 0.00 0.00 +0.126 A ATOM 10 C LIG 1 3.260 0.652 -0.991 0.00 0.00 +0.038 A BRANCH 7 11 ATOM 11 C LIG 1 1.796 1.555 2.933 0.00 0.00 +0.038 C ATOM 12 C LIG 1 2.276 0.769 4.132 0.00 0.00 +0.010 C ATOM 13 C LIG 1 0.874 0.583 3.634 0.00 0.00 +0.010 C ENDBRANCH 7 11 BRANCH 5 15 ATOM 14 C LIG 1 5.750 2.560 -1.332 0.00 0.00 +0.029 C ATOM 15 C LIG 1 5.630 1.366 -0.374 0.00 0.00 +0.084 C BRANCH 15 16 ATOM 16 N LIG 1 6.232 0.165 -0.980 0.00 0.00 -0.290 NA ATOM 17 C LIG 1 6.352 -0.944 0.004 0.00 0.00 +0.126 C ATOM 18 C LIG 1 7.778 -1.219 -0.537 0.00 0.00 +0.134 C ATOM 19 F LIG 1 7.867 -2.157 -1.514 0.00 0.00 -0.240 F ATOM 20 C LIG 1 8.829 -1.512 0.516 0.00 0.00 +0.050 C ATOM 21 C LIG 1 7.714 0.252 -1.024 0.00 0.00 +0.126 C ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 9 BRANCH 2 22 ATOM 22 C LIG 1 -1.520 -0.594 -1.655 0.00 0.00 +0.034 A ATOM 23 C LIG 1 -2.679 -0.615 -0.862 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -3.933 -1.038 -1.356 0.00 0.00 -0.032 A ATOM 25 C LIG 1 -3.971 -1.430 -2.707 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -2.828 -1.416 -3.508 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -1.605 -1.002 -2.982 0.00 0.00 +0.023 A BRANCH 24 28 ATOM 28 C LIG 1 -5.250 -1.044 -0.428 0.00 0.00 +0.080 C ATOM 29 C LIG 1 -6.177 -2.287 -0.548 0.00 0.00 +0.177 C ATOM 30 O LIG 1 -6.313 -2.356 0.895 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 -5.082 -1.589 1.026 0.00 0.00 +0.177 C BRANCH 28 32 ATOM 32 C LIG 1 -6.005 0.285 -0.609 0.00 0.00 +0.248 C ATOM 33 F LIG 1 -6.819 0.157 -1.703 0.00 0.00 -0.236 F BRANCH 32 34 ATOM 34 C LIG 1 -6.763 0.798 0.567 0.00 0.00 +0.168 A ATOM 35 N LIG 1 -8.111 0.677 0.788 0.00 0.00 -0.318 N ATOM 36 C LIG 1 -9.103 0.060 -0.050 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -8.355 1.285 1.982 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -7.237 1.770 2.466 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.237 1.474 1.574 0.00 0.00 -0.132 NA ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 28 ENDBRANCH 2 22 TORSDOF 8