REMARK Name = BDB040666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.720 -0.578 -0.806 0.00 0.00 -0.014 A ATOM 2 C LIG 1 3.984 -1.397 0.301 0.00 0.00 +0.015 A ATOM 3 C LIG 1 2.915 -1.941 0.996 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.957 -2.872 2.169 0.00 0.00 +0.199 C ATOM 5 C LIG 1 1.527 -2.775 2.711 0.00 0.00 +0.082 C ATOM 6 C LIG 1 0.647 -2.454 1.495 0.00 0.00 +0.141 C ATOM 7 C LIG 1 -0.629 -1.696 1.871 0.00 0.00 +0.252 C ATOM 8 O LIG 1 -0.694 -0.644 2.493 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -1.693 -2.397 1.369 0.00 0.00 -0.215 N ATOM 10 C LIG 1 -1.269 -3.501 0.697 0.00 0.00 +0.310 C ATOM 11 O LIG 1 -1.956 -4.271 0.049 0.00 0.00 -0.252 OA ATOM 12 N LIG 1 0.093 -3.615 0.853 0.00 0.00 -0.281 N ATOM 13 H LIG 1 0.620 -4.269 0.286 0.00 0.00 +0.152 HD ATOM 14 F LIG 1 3.198 -4.157 1.798 0.00 0.00 -0.240 F ATOM 15 C LIG 1 1.593 -1.704 0.599 0.00 0.00 -0.009 A ATOM 16 C LIG 1 1.317 -0.913 -0.505 0.00 0.00 +0.007 A ATOM 17 C LIG 1 2.388 -0.346 -1.204 0.00 0.00 +0.009 A ENDROOT BRANCH 1 26 ATOM 18 C LIG 1 6.362 3.627 0.153 0.00 0.00 +0.105 C ATOM 19 N LIG 1 7.093 2.378 0.365 0.00 0.00 -0.298 NA ATOM 20 C LIG 1 6.194 1.209 0.339 0.00 0.00 +0.139 C ATOM 21 C LIG 1 5.835 0.770 -1.039 0.00 0.00 +0.061 A ATOM 22 N LIG 1 6.611 1.120 -2.110 0.00 0.00 -0.265 N ATOM 23 N LIG 1 6.156 0.671 -3.291 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 5.052 -0.003 -2.956 0.00 0.00 +0.143 A ATOM 25 C LIG 1 7.768 1.989 -2.045 0.00 0.00 +0.159 C ATOM 26 C LIG 1 4.805 0.012 -1.563 0.00 0.00 +0.024 A ATOM 27 C LIG 1 8.202 2.204 -0.592 0.00 0.00 +0.107 C ENDBRANCH 1 26 BRANCH 9 28 ATOM 28 C LIG 1 -3.058 -1.919 1.370 0.00 0.00 +0.213 C BRANCH 28 29 ATOM 29 C LIG 1 -3.294 -1.045 0.131 0.00 0.00 +0.235 C ATOM 30 N LIG 1 -4.593 -0.586 -0.137 0.00 0.00 -0.278 N ATOM 31 O LIG 1 -2.344 -0.719 -0.590 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -5.870 -1.064 0.564 0.00 0.00 +0.179 C ATOM 33 C LIG 1 -6.999 -0.014 0.701 0.00 0.00 +0.197 C ATOM 34 O LIG 1 -7.202 -0.384 2.090 0.00 0.00 -0.375 OA ATOM 35 C LIG 1 -5.891 -1.000 2.103 0.00 0.00 +0.197 C BRANCH 32 36 ATOM 36 C LIG 1 -6.417 -2.361 -0.011 0.00 0.00 +0.415 C ATOM 37 F LIG 1 -6.738 -2.202 -1.317 0.00 0.00 -0.168 F ATOM 38 F LIG 1 -5.488 -3.341 0.066 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -7.522 -2.795 0.634 0.00 0.00 -0.168 F ENDBRANCH 32 36 ENDBRANCH 30 32 BRANCH 30 40 ATOM 40 C LIG 1 -4.765 0.184 -1.385 0.00 0.00 +0.144 C BRANCH 40 41 ATOM 41 C LIG 1 -4.787 1.683 -1.173 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -5.818 2.455 -1.739 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -5.845 3.840 -1.567 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -4.836 4.461 -0.843 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -4.863 5.790 -0.680 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -3.796 3.724 -0.292 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -3.767 2.338 -0.462 0.00 0.00 +0.008 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7