REMARK Name = BDB006823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 1.764 -0.046 0.00 0.00 +0.055 C ATOM 2 C LIG 1 -0.326 0.303 0.487 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -1.709 -0.317 0.698 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.568 -0.179 -0.482 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -3.661 -1.020 -0.714 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -4.646 -0.695 -1.373 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -2.639 1.156 -1.063 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.248 1.726 -1.326 0.00 0.00 +0.035 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.662 -2.376 -0.142 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -2.674 -3.294 -0.493 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -1.688 -2.940 -1.332 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -2.714 -4.584 0.031 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -1.495 -5.733 -0.372 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -3.748 -4.962 0.892 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.752 -4.048 1.223 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.715 -2.755 0.700 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 -0.995 2.669 1.059 0.00 0.00 +0.222 C ATOM 18 N LIG 1 -1.301 3.969 0.779 0.00 0.00 -0.301 N ATOM 19 C LIG 1 -1.447 4.799 -0.396 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -1.642 5.971 0.573 0.00 0.00 +0.038 C ATOM 21 C LIG 1 -1.930 4.939 1.666 0.00 0.00 +0.109 C ATOM 22 O LIG 1 -1.154 2.250 2.210 0.00 0.00 -0.275 OA ENDBRANCH 1 17 BRANCH 1 23 ATOM 23 C LIG 1 1.043 2.315 -0.301 0.00 0.00 +0.071 C BRANCH 23 29 ATOM 24 C LIG 1 3.290 -0.216 -1.780 0.00 0.00 +0.160 A ATOM 25 C LIG 1 3.392 0.196 -3.112 0.00 0.00 +0.163 A ATOM 26 F LIG 1 4.131 -0.507 -3.985 0.00 0.00 -0.202 F ATOM 27 C LIG 1 2.715 1.326 -3.553 0.00 0.00 +0.043 A ATOM 28 C LIG 1 1.940 2.038 -2.647 0.00 0.00 +0.026 A ATOM 29 C LIG 1 1.872 1.588 -1.331 0.00 0.00 +0.045 A ATOM 30 N LIG 1 2.538 0.490 -0.904 0.00 0.00 -0.234 NA BRANCH 24 31 ATOM 31 N LIG 1 4.017 -1.363 -1.383 0.00 0.00 -0.281 N ATOM 32 H LIG 1 4.110 -2.000 -2.164 0.00 0.00 +0.155 HD BRANCH 31 38 ATOM 33 C LIG 1 5.172 -4.474 2.282 0.00 0.00 +0.065 C ATOM 34 C LIG 1 4.778 -3.330 1.434 0.00 0.00 +0.035 A ATOM 35 N LIG 1 4.438 -2.113 1.952 0.00 0.00 -0.280 N ATOM 36 H LIG 1 4.405 -1.830 2.926 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 4.124 -1.202 1.026 0.00 0.00 -0.158 NA ATOM 38 C LIG 1 4.228 -1.846 -0.138 0.00 0.00 +0.146 A ATOM 39 C LIG 1 4.655 -3.183 0.070 0.00 0.00 +0.068 A ENDBRANCH 31 38 ENDBRANCH 24 31 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 6