REMARK Name = BDB037306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.042 -0.479 0.132 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.267 -1.038 -0.320 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.042 -0.901 -1.581 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -3.505 -1.363 -1.430 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.775 -2.449 -0.362 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.876 -2.627 0.704 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.845 -3.072 -0.426 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.660 -1.916 0.676 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.611 -1.927 1.598 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.239 -0.889 1.379 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.872 0.484 -2.189 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.032 1.674 -1.453 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.910 2.922 -2.067 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.630 2.993 -3.424 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.520 4.190 -4.016 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.469 1.839 -4.178 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.593 0.590 -3.566 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.194 -2.917 2.527 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.522 -2.530 3.669 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.967 -3.495 4.574 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.725 -4.846 4.329 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.052 -5.237 3.172 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.398 -4.275 2.264 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.549 -0.330 -1.319 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.977 -0.022 -2.181 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.740 0.427 -0.186 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.087 0.294 0.842 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.778 1.489 -0.273 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.607 2.652 0.488 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.553 3.688 0.435 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.688 3.527 -0.376 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.870 2.361 -1.121 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.920 1.341 -1.070 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.367 4.933 1.267 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.063 5.311 1.370 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.027 6.015 0.767 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.817 4.777 2.542 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -3.446 -3.244 1.910 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -3.755 -4.732 1.780 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 0.907 0.449 -0.572 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.343 0.782 -0.646 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.239 0.234 -0.052 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.291 -0.224 0.851 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.307 1.374 -1.717 0.00 0.00 -0.271 OA BRANCH 41 47 ATOM 45 C LIG 1 5.759 0.618 2.385 0.00 0.00 +0.035 C ATOM 46 C LIG 1 4.631 0.821 1.426 0.00 0.00 -0.020 C ATOM 47 C LIG 1 4.617 0.546 0.104 0.00 0.00 +0.024 C BRANCH 47 48 ATOM 48 C LIG 1 5.739 -0.046 -0.715 0.00 0.00 +0.124 C BRANCH 48 49 ATOM 49 N LIG 1 6.500 0.915 -1.522 0.00 0.00 -0.294 NA ATOM 50 C LIG 1 7.428 0.256 -2.462 0.00 0.00 +0.113 C ATOM 51 C LIG 1 8.897 0.316 -2.013 0.00 0.00 +0.175 C ATOM 52 O LIG 1 9.383 1.653 -1.831 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 8.346 2.586 -1.491 0.00 0.00 +0.175 C ATOM 54 C LIG 1 7.199 1.929 -0.709 0.00 0.00 +0.113 C ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 41 47 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11