REMARK Name = BDB041679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.583 0.432 0.845 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.802 1.569 -0.173 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.826 1.231 -1.291 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.445 2.142 -1.855 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.916 -0.103 -1.742 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.214 -1.084 -1.027 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.137 -2.457 -1.254 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.006 -2.949 -0.686 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.707 -2.063 0.274 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.316 -2.439 1.287 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.456 -0.866 0.114 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.960 1.214 2.159 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.882 1.012 1.283 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.388 0.627 1.758 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.554 0.448 3.142 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.513 0.644 4.017 0.00 0.00 +0.002 A ATOM 17 C LIG 1 1.764 1.026 3.527 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.385 1.804 2.247 0.00 0.00 +0.245 C ATOM 19 N LIG 1 3.187 1.617 1.594 0.00 0.00 -0.282 N ATOM 20 H LIG 1 3.204 1.755 0.592 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 4.649 1.601 3.425 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.338 3.555 0.855 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.446 2.300 1.328 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 6.613 1.381 1.113 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.347 0.437 0.014 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 7.508 -0.487 -0.161 0.00 0.00 +0.097 C ATOM 27 C LIG 1 7.438 -0.185 -1.624 0.00 0.00 +0.043 C ATOM 28 C LIG 1 8.665 -0.122 -2.464 0.00 0.00 +0.171 C ATOM 29 O LIG 1 8.056 -1.026 -3.436 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 6.884 -1.192 -2.579 0.00 0.00 +0.171 C ATOM 31 C LIG 1 6.652 1.052 -1.315 0.00 0.00 +0.097 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 -3.104 -3.368 -1.756 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -2.688 -4.614 -2.247 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.632 -5.535 -2.705 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.991 -5.226 -2.655 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.410 -4.005 -2.136 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.473 -3.078 -1.675 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.027 2.909 0.411 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -1.413 3.650 0.088 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.915 3.369 1.347 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.830 4.519 1.770 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.964 2.484 1.888 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -4.987 1.990 1.072 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -5.963 1.133 1.605 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -5.907 0.808 2.971 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -4.908 1.340 3.792 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.939 2.185 3.253 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -7.035 0.563 0.707 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -7.985 -0.148 1.376 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.704 1.519 0.008 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -6.519 -0.291 -0.222 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -3.459 -0.282 -3.095 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -2.410 0.000 -4.163 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 10