REMARK Name = BDB037549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.381 -1.906 0.201 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.743 -1.069 0.314 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.720 0.298 0.088 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.029 0.786 0.369 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.827 -0.249 0.663 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.521 1.022 -0.300 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.736 0.233 0.208 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.056 -1.355 0.620 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.619 -1.284 -0.088 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.593 -1.920 -0.508 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.467 1.239 -1.813 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.540 2.559 -2.302 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.532 2.824 -3.673 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.455 1.770 -4.571 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.454 2.020 -5.887 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.384 0.459 -4.123 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.390 0.193 -2.751 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.696 -2.615 0.984 0.00 0.00 +0.114 C ATOM 19 C LIG 1 -4.181 -2.701 0.584 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -4.761 -4.032 1.037 0.00 0.00 +0.162 C ATOM 21 O LIG 1 -4.593 -4.196 2.444 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -3.224 -4.209 2.839 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -2.546 -2.895 2.482 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 3.004 0.756 -0.312 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.227 0.476 -1.260 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.060 1.030 0.528 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.970 1.028 1.750 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.365 1.319 -0.128 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.542 1.061 0.589 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.800 1.315 0.017 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.859 1.855 -1.277 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.689 2.128 -1.988 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.443 1.864 -1.415 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 9.060 1.045 0.802 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.374 2.065 1.647 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.978 -0.073 1.575 0.00 0.00 -0.166 F ATOM 37 F LIG 1 10.155 0.866 0.010 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -2.481 2.202 0.323 0.00 0.00 +0.268 C ATOM 39 N LIG 1 -3.755 2.572 0.806 0.00 0.00 -0.280 N ATOM 40 O LIG 1 -1.731 3.070 -0.133 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.720 1.672 1.391 0.00 0.00 +0.078 C ATOM 42 C LIG 1 -4.522 1.117 2.781 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -5.631 2.083 2.525 0.00 0.00 +0.024 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -4.227 3.904 0.423 0.00 0.00 +0.227 C BRANCH 44 45 ATOM 45 C LIG 1 -4.862 3.906 -0.907 0.00 0.00 +0.082 C ATOM 46 N LIG 1 -5.383 3.912 -1.946 0.00 0.00 -0.195 NA ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 4 38 BRANCH 1 48 ATOM 47 C LIG 1 0.015 -3.886 -1.240 0.00 0.00 +0.025 C ATOM 48 C LIG 1 0.379 -3.364 0.142 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 10