REMARK Name = BDB037419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.908 -2.405 0.748 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.234 -2.039 0.025 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.498 -0.763 -0.430 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.856 -0.779 -0.818 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -2.383 -2.005 -0.678 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.479 0.348 -0.338 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.470 0.077 0.807 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.310 -2.806 -0.423 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.880 -1.413 0.970 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.006 -1.686 1.404 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.094 0.482 -1.730 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.836 -0.541 -2.350 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.399 -0.351 -3.614 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.242 0.867 -4.261 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.789 1.048 -5.468 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.526 1.899 -3.672 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.956 1.708 -2.412 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.376 -4.172 -0.812 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.620 -4.821 -0.835 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.708 -6.152 -1.248 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.563 -6.832 -1.660 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.329 -6.180 -1.676 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.234 -4.849 -1.260 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.690 0.892 0.757 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.553 0.400 0.973 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.645 2.261 0.867 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.596 2.889 0.964 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.952 2.971 0.873 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.085 2.442 0.239 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.301 3.148 0.245 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.357 4.403 0.872 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.226 4.938 1.492 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.027 4.226 1.489 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.514 2.585 -0.454 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.689 3.027 0.073 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.569 1.224 -0.403 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.548 2.911 -1.774 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.821 -3.500 2.967 0.00 0.00 +0.025 C ATOM 39 C LIG 1 1.091 -3.664 1.475 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.715 0.364 -1.269 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 N LIG 1 -3.595 0.733 -0.154 0.00 0.00 -0.307 NA ATOM 42 H LIG 1 -4.097 -0.121 0.101 0.00 0.00 +0.123 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.557 1.742 -0.577 0.00 0.00 +0.109 C BRANCH 43 44 ATOM 44 C LIG 1 -5.504 2.168 0.509 0.00 0.00 -0.005 C ATOM 45 C LIG 1 -5.501 1.761 1.791 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -6.473 2.194 2.818 0.00 0.00 +0.331 C ATOM 47 O LIG 1 -6.474 1.732 3.951 0.00 0.00 -0.246 OA BRANCH 46 48 ATOM 48 O LIG 1 -7.327 3.131 2.338 0.00 0.00 -0.465 OA ATOM 49 C LIG 1 -8.301 3.569 3.290 0.00 0.00 +0.280 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 12