REMARK Name = BDB037391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.872 -2.519 -1.515 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.920 -2.730 -0.500 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.381 -1.725 0.282 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.724 -2.307 0.943 0.00 0.00 +0.073 A ATOM 5 N LIG 1 0.844 -3.600 0.623 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 -0.855 -0.321 0.232 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.422 -0.032 -1.166 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.298 -3.900 -0.056 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.264 -1.188 -1.768 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.195 -0.911 -2.536 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.816 -0.150 1.404 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -3.036 -0.843 1.513 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.882 -0.630 2.604 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.522 0.280 3.589 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -4.338 0.483 4.631 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.329 0.984 3.506 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.481 0.772 2.417 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.721 -5.254 -0.079 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.078 -5.582 0.004 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.475 -6.922 0.009 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.518 -7.936 -0.043 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.161 -7.614 -0.080 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.240 -6.276 -0.083 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.193 1.212 -1.264 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.159 1.114 -1.553 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.632 2.444 -1.040 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -0.470 2.587 -0.676 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.510 3.632 -1.227 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -2.193 4.802 -0.521 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -2.979 5.957 -0.654 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.077 5.931 -1.526 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.389 4.774 -2.241 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.608 3.626 -2.095 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -2.627 7.218 0.098 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -3.722 7.950 0.447 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -1.838 8.051 -0.633 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.954 6.984 1.258 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.813 -3.839 -2.415 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.323 -3.520 -2.485 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.721 -1.662 1.854 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 2.897 -1.098 1.103 0.00 0.00 -0.016 C ATOM 42 C LIG 1 4.158 -1.524 1.291 0.00 0.00 +0.063 C BRANCH 42 43 ATOM 43 C LIG 1 5.392 -1.047 0.607 0.00 0.00 +0.237 C ATOM 44 N LIG 1 5.240 -0.030 -0.292 0.00 0.00 -0.312 N ATOM 45 H LIG 1 4.371 0.489 -0.316 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 6.468 -1.567 0.890 0.00 0.00 -0.271 OA BRANCH 44 47 ATOM 47 C LIG 1 6.357 0.652 -0.905 0.00 0.00 +0.106 C BRANCH 47 48 ATOM 48 C LIG 1 6.577 2.036 -0.292 0.00 0.00 +0.034 C BRANCH 48 49 ATOM 49 C LIG 1 5.429 3.021 -0.578 0.00 0.00 +0.085 C BRANCH 49 50 ATOM 50 N LIG 1 4.124 2.620 -0.013 0.00 0.00 -0.308 NA ATOM 51 C LIG 1 3.051 3.432 -0.598 0.00 0.00 +0.104 C ATOM 52 C LIG 1 4.106 2.775 1.446 0.00 0.00 +0.104 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13