REMARK Name = BDB026152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.192 -1.054 0.347 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.400 0.117 0.421 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.089 0.119 -0.061 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.461 -1.041 -0.629 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -0.338 -2.189 -0.705 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.137 -3.313 -1.265 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.645 -2.205 -0.226 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.540 -0.428 3.108 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.126 -1.813 2.596 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.130 -2.233 1.580 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.858 -3.419 2.033 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.528 -2.410 0.233 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.610 -2.507 -0.852 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.570 -1.240 -0.144 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.509 -1.007 0.867 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.654 -1.806 2.103 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.856 -1.033 -1.109 0.00 0.00 -0.038 C ATOM 18 C LIG 1 2.809 -2.071 -0.568 0.00 0.00 +0.054 C ATOM 19 C LIG 1 4.039 -2.217 -1.466 0.00 0.00 +0.113 C ATOM 20 N LIG 1 4.587 -0.906 -1.819 0.00 0.00 -0.297 N ATOM 21 C LIG 1 5.930 -0.654 -1.566 0.00 0.00 +0.219 C ATOM 22 O LIG 1 6.632 -1.471 -0.964 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 3.676 -0.016 -2.535 0.00 0.00 +0.135 C ATOM 24 C LIG 1 2.270 -0.129 -2.018 0.00 0.00 -0.004 C BRANCH 21 25 ATOM 25 C LIG 1 6.540 0.662 -2.075 0.00 0.00 +0.075 C ATOM 26 C LIG 1 7.891 0.953 -1.384 0.00 0.00 +0.013 C ATOM 27 C LIG 1 9.066 0.350 -2.143 0.00 0.00 +0.001 C ATOM 28 C LIG 1 9.184 0.921 -3.557 0.00 0.00 +0.000 C ATOM 29 C LIG 1 7.859 1.436 -4.115 0.00 0.00 +0.001 C ATOM 30 C LIG 1 6.672 0.627 -3.609 0.00 0.00 +0.013 C ENDBRANCH 21 25 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.031 1.231 1.011 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.977 1.006 1.321 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.548 2.504 1.160 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.484 2.957 0.759 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.516 3.392 1.862 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.824 3.284 3.284 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.720 4.132 3.827 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -4.387 5.165 2.995 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -5.212 5.929 3.476 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.015 5.198 1.675 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.456 5.914 1.109 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.100 4.342 1.114 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.105 2.259 4.104 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.340 2.409 5.435 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.506 1.002 3.791 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.762 2.308 3.945 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6