REMARK Name = BDB014317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.826 -0.970 -0.301 0.00 0.00 +0.070 A ATOM 2 N LIG 1 0.690 -0.516 0.371 0.00 0.00 -0.330 N ATOM 3 C LIG 1 -0.380 -1.381 0.143 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.119 -2.421 -0.630 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -0.604 -3.488 -1.013 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.862 -3.462 -0.552 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.436 -2.493 0.192 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.725 -1.406 0.542 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.470 -2.156 -0.919 0.00 0.00 +0.058 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.545 -0.350 -0.329 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.323 -1.034 -0.288 0.00 0.00 +0.033 A ATOM 12 C LIG 1 3.134 -0.310 -0.313 0.00 0.00 +0.088 A ATOM 13 N LIG 1 3.097 1.037 -0.384 0.00 0.00 -0.253 NA ATOM 14 C LIG 1 4.281 1.682 -0.427 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.511 1.045 -0.401 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.683 -0.772 0.936 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.849 -1.124 -0.299 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.658 -0.910 -1.581 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.713 -4.651 -0.915 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.377 -5.614 -1.588 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.970 -4.595 -0.416 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.384 -5.423 -0.732 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.314 -0.380 1.266 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.955 0.514 0.951 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.766 -0.306 1.486 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.288 -1.450 2.349 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.555 -0.056 0.196 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.044 0.376 0.343 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.297 -0.299 -1.020 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.086 -1.203 -0.714 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.676 0.595 1.329 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 0.029 1.866 0.817 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.584 2.729 1.741 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.193 3.915 1.321 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.197 4.272 -0.033 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.560 3.429 -0.953 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.048 2.243 -0.532 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.831 5.564 -0.484 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.970 6.616 -0.418 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.910 5.918 0.270 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.277 5.525 -1.771 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10