REMARK Name = BDB049341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.676 -1.440 0.686 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.101 -0.117 0.627 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.583 -0.561 0.592 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.516 0.557 0.156 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.505 0.747 1.123 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.490 1.708 1.024 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.454 2.536 -0.095 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.446 2.403 -1.061 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.649 3.761 -0.282 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.297 -0.105 2.191 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.826 -0.115 3.050 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.461 1.416 -0.931 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.140 -0.854 2.026 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.676 -1.584 2.888 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.521 -1.891 -0.255 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.431 -1.708 -1.803 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.770 -1.546 -2.532 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.795 -2.596 -2.130 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.952 -2.664 -0.619 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.611 -2.954 0.045 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.236 -2.500 0.197 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.227 -3.014 -0.561 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.304 0.941 1.645 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.471 2.272 1.224 0.00 0.00 +0.145 A ATOM 25 F LIG 1 0.288 2.577 -0.071 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.845 3.278 2.117 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 1.050 4.899 1.575 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 1.062 2.972 3.457 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.907 1.658 3.896 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.534 0.652 2.999 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 2.017 -1.967 -1.278 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.932 -1.371 -0.205 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.935 -0.561 0.292 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.827 -0.202 1.234 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 4.195 -0.343 -0.434 0.00 0.00 +0.075 C ATOM 36 C LIG 1 5.044 0.823 0.123 0.00 0.00 +0.037 C ATOM 37 C LIG 1 5.348 1.232 -1.341 0.00 0.00 +0.101 C ATOM 38 C LIG 1 4.058 0.474 -1.739 0.00 0.00 +0.037 C BRANCH 37 39 ATOM 39 C LIG 1 6.684 0.728 -1.954 0.00 0.00 +0.308 C ATOM 40 O LIG 1 7.240 -0.348 -1.781 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 7.274 1.636 -2.767 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 8.086 1.180 -3.074 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 5