REMARK Name = BDB022340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.365 0.715 1.497 0.00 0.00 +0.042 A ATOM 2 C LIG 1 1.924 0.983 1.229 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.119 1.559 2.232 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.228 1.838 1.950 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.788 1.527 0.708 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.024 0.925 -0.287 0.00 0.00 +0.032 A ATOM 7 N LIG 1 1.673 1.823 3.520 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.850 2.404 4.568 0.00 0.00 +0.152 C ATOM 9 C LIG 1 2.978 1.485 3.830 0.00 0.00 +0.253 A ATOM 10 O LIG 1 3.496 1.636 4.936 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 1.323 0.651 -0.005 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.808 0.928 2.743 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 4.161 0.263 0.454 0.00 0.00 -0.334 N ATOM 14 H LIG 1 3.827 0.479 -0.483 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 6.339 1.413 0.389 0.00 0.00 +0.036 C ATOM 16 C LIG 1 5.619 0.065 0.436 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 6.026 -0.751 -0.796 0.00 0.00 +0.149 A ATOM 18 N LIG 1 5.356 -0.524 -1.954 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 5.750 -1.240 -3.023 0.00 0.00 +0.114 A ATOM 20 C LIG 1 6.777 -2.152 -2.990 0.00 0.00 +0.039 A ATOM 21 C LIG 1 7.402 -2.301 -1.775 0.00 0.00 +0.114 A ATOM 22 N LIG 1 7.056 -1.615 -0.670 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 -0.544 0.528 -1.532 0.00 0.00 -0.313 N ATOM 24 H LIG 1 0.115 0.661 -2.297 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.870 0.325 -1.978 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -2.230 0.612 -3.297 0.00 0.00 +0.080 A ATOM 27 CL LIG 1 -1.083 1.191 -4.447 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 -3.548 0.431 -3.673 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -4.518 -0.022 -2.845 0.00 0.00 -0.239 NA ATOM 30 C LIG 1 -4.184 -0.337 -1.575 0.00 0.00 +0.123 A ATOM 31 C LIG 1 -2.872 -0.156 -1.124 0.00 0.00 +0.068 A BRANCH 30 32 ATOM 32 N LIG 1 -5.179 -0.805 -0.717 0.00 0.00 -0.315 N ATOM 33 C LIG 1 -6.550 -0.727 -1.233 0.00 0.00 +0.112 C ATOM 34 C LIG 1 -7.519 -1.051 -0.109 0.00 0.00 +0.094 C ATOM 35 C LIG 1 -7.266 -2.457 0.398 0.00 0.00 +0.252 C ATOM 36 F LIG 1 -7.499 -2.482 1.739 0.00 0.00 -0.206 F ATOM 37 F LIG 1 -8.181 -3.304 -0.150 0.00 0.00 -0.206 F ATOM 38 C LIG 1 -5.883 -3.006 0.121 0.00 0.00 +0.094 C ATOM 39 C LIG 1 -4.849 -1.898 0.208 0.00 0.00 +0.112 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6