REMARK Name = BDB040667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.581 -0.944 -2.309 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.336 -1.704 -1.636 0.00 0.00 +0.252 C ATOM 3 O LIG 1 0.090 -2.460 -0.706 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.713 -1.414 -2.240 0.00 0.00 +0.141 C ATOM 5 C LIG 1 2.703 -0.788 -1.298 0.00 0.00 -0.009 A ATOM 6 C LIG 1 3.975 -1.329 -1.514 0.00 0.00 -0.008 A ATOM 7 C LIG 1 5.078 -0.886 -0.798 0.00 0.00 +0.015 A ATOM 8 C LIG 1 4.904 0.110 0.174 0.00 0.00 -0.012 A ATOM 9 C LIG 1 3.616 0.648 0.385 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.939 -2.345 -2.613 0.00 0.00 +0.199 C ATOM 11 F LIG 1 4.330 -1.826 -3.808 0.00 0.00 -0.240 F ATOM 12 C LIG 1 2.512 0.207 -0.354 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.446 -2.685 -2.689 0.00 0.00 +0.082 C ATOM 14 N LIG 1 1.356 -0.534 -3.320 0.00 0.00 -0.281 N ATOM 15 H LIG 1 2.012 0.035 -3.841 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 0.024 -0.191 -3.268 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -0.500 0.654 -3.974 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 6.029 0.609 0.949 0.00 0.00 +0.056 A ATOM 19 C LIG 1 7.151 -0.104 1.306 0.00 0.00 +0.219 A ATOM 20 F LIG 1 7.425 -1.384 1.014 0.00 0.00 -0.184 F ATOM 21 N LIG 1 7.943 0.729 2.035 0.00 0.00 -0.241 N ATOM 22 C LIG 1 9.219 0.411 2.623 0.00 0.00 +0.175 C ATOM 23 N LIG 1 7.419 1.961 2.191 0.00 0.00 -0.177 NA ATOM 24 C LIG 1 6.256 1.881 1.534 0.00 0.00 +0.145 A ENDBRANCH 8 18 BRANCH 1 25 ATOM 25 C LIG 1 -1.962 -0.803 -1.915 0.00 0.00 +0.213 C BRANCH 25 27 ATOM 26 N LIG 1 -3.333 0.531 -0.281 0.00 0.00 -0.279 N ATOM 27 C LIG 1 -2.074 0.284 -0.835 0.00 0.00 +0.235 C ATOM 28 O LIG 1 -1.092 0.944 -0.484 0.00 0.00 -0.274 OA BRANCH 26 32 ATOM 29 C LIG 1 -4.451 4.744 -0.078 0.00 0.00 +0.105 C ATOM 30 N LIG 1 -3.993 3.720 0.854 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 -4.779 2.479 0.719 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -3.449 1.665 0.773 0.00 0.00 +0.158 C ATOM 33 C LIG 1 -2.806 3.016 0.318 0.00 0.00 +0.120 C BRANCH 32 34 ATOM 34 C LIG 1 -3.046 1.230 2.178 0.00 0.00 +0.413 C ATOM 35 F LIG 1 -2.729 2.266 2.991 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -4.065 0.559 2.773 0.00 0.00 -0.168 F ATOM 37 F LIG 1 -1.977 0.395 2.157 0.00 0.00 -0.168 F ENDBRANCH 32 34 ENDBRANCH 26 32 BRANCH 26 38 ATOM 38 C LIG 1 -4.491 -0.343 -0.502 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -4.736 -1.354 0.594 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -3.702 -2.132 1.142 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -3.973 -3.081 2.132 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.277 -3.265 2.569 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -5.535 -4.178 3.515 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -6.318 -2.519 2.035 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -6.051 -1.569 1.047 0.00 0.00 +0.008 A ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 7