REMARK Name = BDB041839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.066 -0.553 0.285 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.033 0.473 -0.321 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.485 -0.089 -0.369 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.442 0.666 -0.155 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.668 -1.433 -0.775 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.522 -2.250 -0.839 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.348 -3.554 -1.313 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.032 -3.786 -1.587 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.385 -2.810 -0.952 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.262 -1.840 -0.439 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.624 -0.329 1.328 0.00 0.00 -0.027 A ATOM 12 C LIG 1 0.233 -0.555 1.331 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.585 -0.220 0.233 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.018 0.375 -0.882 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.391 0.614 -0.902 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.186 0.260 0.189 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.441 -0.720 2.555 0.00 0.00 +0.100 C ATOM 18 C LIG 1 2.371 -2.221 2.862 0.00 0.00 +0.033 C BRANCH 17 20 ATOM 19 C LIG 1 4.876 -0.779 1.943 0.00 0.00 +0.241 C ATOM 20 N LIG 1 3.801 -0.187 2.564 0.00 0.00 -0.305 N ATOM 21 H LIG 1 3.888 0.790 2.809 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 4.848 -1.856 1.358 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 6.481 0.772 3.008 0.00 0.00 +0.019 C ATOM 24 C LIG 1 6.120 0.053 1.928 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 6.908 -0.061 0.640 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.803 1.082 0.358 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 8.806 0.730 -0.675 0.00 0.00 +0.113 C ATOM 28 C LIG 1 8.234 0.633 -2.102 0.00 0.00 +0.175 C ATOM 29 O LIG 1 7.580 1.854 -2.478 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 6.528 2.169 -1.558 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.056 2.275 -0.114 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.247 -4.646 -1.416 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.286 -4.809 -0.495 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -6.145 -5.906 -0.597 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.954 -6.853 -1.603 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.892 -6.718 -2.496 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.029 -5.626 -2.396 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.047 1.736 0.424 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -3.699 1.827 1.201 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.671 2.936 -0.165 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -2.082 2.998 -1.240 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.058 4.170 0.620 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -2.754 5.374 0.097 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -3.150 6.464 0.803 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -3.812 6.342 2.017 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -4.063 5.063 2.464 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -3.703 3.957 1.791 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -2.826 7.855 0.274 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -2.696 7.921 -1.079 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -3.791 8.770 0.594 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -1.668 8.353 0.796 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.988 -1.757 -1.323 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -7.088 -1.862 -0.271 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11