REMARK Name = BDB006825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.517 -0.900 -1.044 0.00 0.00 +0.042 C ATOM 2 C LIG 1 -1.574 -0.431 -2.082 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -2.658 0.430 -1.431 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.123 1.341 -0.422 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -2.894 2.003 0.530 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -2.457 2.816 1.340 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.702 1.635 -0.498 0.00 0.00 +0.109 C ATOM 8 C LIG 1 0.162 0.370 -0.447 0.00 0.00 +0.034 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.321 1.675 0.631 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -5.226 2.139 -0.318 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -4.798 2.866 -1.363 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -6.578 1.833 -0.184 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -7.719 2.374 -1.355 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.024 1.075 0.903 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -6.114 0.624 1.863 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.759 0.927 1.731 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 -1.216 -1.755 -0.002 0.00 0.00 +0.178 A ATOM 18 N LIG 1 -1.403 -1.397 1.277 0.00 0.00 -0.061 NA ATOM 19 O LIG 1 -2.118 -2.465 1.816 0.00 0.00 -0.341 OA ATOM 20 C LIG 1 -2.301 -3.349 0.806 0.00 0.00 +0.343 A ATOM 21 N LIG 1 -1.782 -2.969 -0.335 0.00 0.00 -0.198 NA ENDBRANCH 1 17 BRANCH 1 22 ATOM 22 C LIG 1 0.535 -1.770 -1.799 0.00 0.00 +0.070 C BRANCH 22 28 ATOM 23 C LIG 1 3.678 -1.872 0.136 0.00 0.00 +0.160 A ATOM 24 C LIG 1 3.694 -3.176 0.642 0.00 0.00 +0.163 A ATOM 25 F LIG 1 4.709 -3.590 1.418 0.00 0.00 -0.202 F ATOM 26 C LIG 1 2.667 -4.060 0.340 0.00 0.00 +0.043 A ATOM 27 C LIG 1 1.621 -3.622 -0.462 0.00 0.00 +0.026 A ATOM 28 C LIG 1 1.651 -2.314 -0.938 0.00 0.00 +0.045 A ATOM 29 N LIG 1 2.664 -1.461 -0.657 0.00 0.00 -0.234 NA BRANCH 23 30 ATOM 30 N LIG 1 4.721 -0.999 0.522 0.00 0.00 -0.281 N ATOM 31 H LIG 1 5.565 -1.520 0.721 0.00 0.00 +0.155 HD BRANCH 30 37 ATOM 32 C LIG 1 6.579 3.582 0.538 0.00 0.00 +0.065 C ATOM 33 C LIG 1 5.743 2.367 0.451 0.00 0.00 +0.035 A ATOM 34 N LIG 1 4.408 2.413 0.165 0.00 0.00 -0.280 N ATOM 35 H LIG 1 3.831 3.228 -0.014 0.00 0.00 +0.189 HD ATOM 36 N LIG 1 3.822 1.212 0.135 0.00 0.00 -0.158 NA ATOM 37 C LIG 1 4.801 0.344 0.404 0.00 0.00 +0.146 A ATOM 38 C LIG 1 6.025 1.030 0.617 0.00 0.00 +0.068 A ENDBRANCH 30 37 ENDBRANCH 23 30 ENDBRANCH 22 28 ENDBRANCH 1 22 TORSDOF 6