REMARK Name = BDB010431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.464 0.697 1.205 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.490 -0.255 0.920 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.668 0.104 1.583 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.298 1.205 2.331 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.111 1.854 3.179 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.334 1.313 3.223 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.791 0.261 2.519 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.973 -0.378 1.657 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.988 1.570 2.084 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.887 1.993 0.284 0.00 0.00 -0.041 A ATOM 11 C LIG 1 3.614 1.906 0.864 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.823 0.780 0.636 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.242 -0.256 -0.124 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.469 -0.159 -0.678 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.313 0.926 -0.509 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 6.050 3.528 1.929 0.00 0.00 +0.012 C ATOM 17 C LIG 1 5.771 3.213 0.457 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.169 4.432 -0.245 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -3.268 1.952 4.125 0.00 0.00 +0.217 A ATOM 20 N LIG 1 -2.918 3.016 4.906 0.00 0.00 -0.236 N ATOM 21 H LIG 1 -2.021 3.482 4.974 0.00 0.00 +0.192 HD ATOM 22 N LIG 1 -3.958 3.420 5.647 0.00 0.00 -0.046 NA ATOM 23 N LIG 1 -4.948 2.602 5.316 0.00 0.00 -0.023 NA ATOM 24 N LIG 1 -4.538 1.686 4.375 0.00 0.00 -0.105 NA ENDBRANCH 6 19 BRANCH 8 25 ATOM 25 N LIG 1 -2.438 -1.437 0.885 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -2.045 -1.430 -0.046 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.872 -1.744 0.926 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -4.154 -2.667 2.116 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -4.345 -2.448 -0.356 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -3.510 -3.610 -0.969 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -3.953 -3.101 -2.357 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -4.162 -1.713 -1.715 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 0.663 -1.480 0.148 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.501 -1.311 -1.349 0.00 0.00 -0.028 A ATOM 35 C LIG 1 1.138 -2.236 -2.192 0.00 0.00 +0.006 A ATOM 36 C LIG 1 1.002 -2.154 -3.580 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.217 -1.153 -4.162 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.439 -0.242 -3.324 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.297 -0.319 -1.936 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 0.055 -1.060 -5.660 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -1.117 -1.598 -6.088 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.038 -1.706 -6.352 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.064 0.223 -6.113 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9