REMARK Name = BDB027317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.000 -0.843 0.483 0.00 0.00 +0.072 A ATOM 2 N LIG 1 1.323 -1.878 -0.048 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.023 -1.856 0.081 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.788 -0.864 0.719 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.062 0.191 1.294 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.347 0.181 1.165 0.00 0.00 +0.035 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 3.522 1.262 -1.036 0.00 0.00 +0.044 C ATOM 8 C LIG 1 4.202 0.101 -0.353 0.00 0.00 -0.039 A ATOM 9 C LIG 1 3.464 -0.889 0.340 0.00 0.00 +0.004 A ATOM 10 C LIG 1 4.154 -1.976 0.923 0.00 0.00 +0.021 A ATOM 11 C LIG 1 5.554 -2.051 0.849 0.00 0.00 +0.020 A ATOM 12 C LIG 1 6.549 -2.944 1.302 0.00 0.00 +0.143 A ATOM 13 N LIG 1 7.783 -2.551 0.974 0.00 0.00 -0.179 NA ATOM 14 N LIG 1 7.575 -1.408 0.290 0.00 0.00 -0.267 N ATOM 15 C LIG 1 8.704 -0.686 -0.246 0.00 0.00 +0.173 C ATOM 16 C LIG 1 6.253 -1.049 0.189 0.00 0.00 +0.069 A ATOM 17 C LIG 1 5.610 0.037 -0.418 0.00 0.00 +0.032 A ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 N LIG 1 -2.171 -1.032 0.710 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.886 -0.375 -0.395 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -4.220 -1.125 -0.685 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -5.024 -1.225 0.644 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -4.205 -1.831 1.790 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.886 -1.084 1.986 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -5.087 -0.354 -1.621 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -4.616 -0.246 -2.526 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -5.231 0.594 -1.269 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -3.986 -2.549 -1.294 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -3.048 -2.565 -2.511 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -3.011 -3.801 -3.071 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -3.496 -1.712 -3.471 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -5.281 -3.090 -1.653 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -5.764 -2.332 -2.045 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 4 18 BRANCH 5 33 ATOM 33 C LIG 1 -0.650 1.356 2.055 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -1.380 2.304 1.235 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -0.918 2.981 0.139 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -1.975 3.789 -0.252 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -1.772 4.590 -1.388 0.00 0.00 +0.147 A ATOM 38 N LIG 1 -0.587 4.509 -2.032 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 0.360 3.688 -1.530 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -3.056 3.628 0.593 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 0.288 2.889 -0.446 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -2.644 2.770 1.501 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 -2.736 5.450 -1.894 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -3.680 5.245 -1.591 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -2.583 5.681 -2.867 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9