REMARK Name = BDB027305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.485 0.101 0.168 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.508 1.055 -0.091 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.124 2.395 0.055 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.093 2.840 0.447 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.029 1.914 0.739 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.753 0.553 0.608 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.337 2.440 1.185 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.174 1.727 2.062 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -5.403 2.251 2.467 0.00 0.00 +0.142 A ATOM 10 F LIG 1 -6.160 1.527 3.305 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -5.832 3.494 2.016 0.00 0.00 +0.076 A ATOM 12 CL LIG 1 -7.347 4.139 2.515 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 -5.023 4.227 1.154 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.789 3.703 0.748 0.00 0.00 +0.011 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.831 0.808 -0.455 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.673 0.118 0.545 0.00 0.00 +0.129 C ATOM 17 C LIG 1 4.173 0.473 0.274 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.494 0.067 -1.191 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.510 0.645 -2.220 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.054 0.380 -1.841 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 4.358 1.947 0.410 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 3.677 2.385 -0.221 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.025 2.241 1.331 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 5.073 -0.263 1.306 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 6.577 -0.048 1.090 0.00 0.00 +0.371 C ATOM 26 F LIG 1 7.236 -0.626 2.136 0.00 0.00 -0.206 F ATOM 27 F LIG 1 7.003 -0.710 -0.015 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 4.756 -1.671 1.321 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 5.533 -2.129 1.701 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.282 -1.391 0.036 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -4.009 -3.992 -1.646 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.880 -3.160 -1.723 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -2.204 -2.599 -2.789 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -1.226 -1.909 -2.240 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.242 -1.995 -0.873 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -2.300 -2.788 -0.521 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -2.701 -3.125 0.716 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -3.793 -3.916 0.664 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -4.463 -4.353 -0.424 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -4.697 -4.448 -2.763 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -5.650 -4.705 -2.546 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -4.535 -3.888 -3.593 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9