REMARK Name = BDB037584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.745 1.114 -2.662 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.347 0.462 -2.067 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.361 -0.884 -1.732 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.611 -1.116 -1.104 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.321 0.021 -1.040 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.812 -1.770 -2.019 0.00 0.00 +0.051 C ATOM 7 C LIG 1 0.946 -3.011 -1.139 0.00 0.00 +0.015 C ATOM 8 C LIG 1 2.089 -0.909 -1.946 0.00 0.00 +0.167 C ATOM 9 N LIG 1 -1.581 0.949 -1.686 0.00 0.00 -0.246 N ATOM 10 C LIG 1 1.950 0.381 -2.784 0.00 0.00 +0.242 C ATOM 11 O LIG 1 2.911 0.802 -3.437 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -2.118 -2.355 -0.498 0.00 0.00 +0.268 C ATOM 13 N LIG 1 -2.414 -2.303 0.861 0.00 0.00 -0.277 N ATOM 14 C LIG 1 -2.874 -3.455 1.583 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -3.164 -3.054 2.999 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -2.869 -1.585 3.133 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -4.274 -3.554 2.115 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -2.361 -1.112 1.744 0.00 0.00 +0.180 C ATOM 19 O LIG 1 -2.223 -3.390 -1.154 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -1.001 -0.540 1.848 0.00 0.00 +0.085 C ATOM 21 N LIG 1 0.064 -0.075 1.884 0.00 0.00 -0.195 NA ENDBRANCH 18 20 ENDBRANCH 4 12 BRANCH 9 22 ATOM 22 C LIG 1 -2.123 2.303 -1.729 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -1.670 3.112 -0.508 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -2.254 4.514 -0.562 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -3.675 4.463 -0.657 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -4.126 3.803 -1.839 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -3.658 2.356 -1.850 0.00 0.00 +0.055 C ENDBRANCH 9 22 BRANCH 8 28 ATOM 28 N LIG 1 2.458 -0.528 -0.575 0.00 0.00 -0.299 N ATOM 29 H LIG 1 1.806 0.043 -0.049 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.552 -1.074 0.057 0.00 0.00 +0.245 C ATOM 31 O LIG 1 4.250 -1.947 -0.449 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 3.857 -0.589 1.434 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.630 -1.411 2.267 0.00 0.00 +0.025 A ATOM 34 C LIG 1 4.961 -1.008 3.572 0.00 0.00 +0.056 A ATOM 35 C LIG 1 4.508 0.238 4.031 0.00 0.00 +0.012 A ATOM 36 C LIG 1 3.750 1.065 3.201 0.00 0.00 +0.001 A ATOM 37 C LIG 1 3.431 0.658 1.904 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 5.789 -1.913 4.450 0.00 0.00 +0.417 C ATOM 39 F LIG 1 5.182 -3.109 4.686 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.053 -1.383 5.678 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.002 -2.207 3.905 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 8 28 BRANCH 1 43 ATOM 42 C LIG 1 0.131 2.357 -4.710 0.00 0.00 +0.025 C ATOM 43 C LIG 1 0.732 2.420 -3.313 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 7