REMARK Name = BDB054205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.177 1.500 0.059 0.00 0.00 -0.008 A ATOM 2 C LIG 1 -1.979 1.340 0.826 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.168 0.407 0.172 0.00 0.00 +0.052 A ATOM 4 C LIG 1 0.094 0.037 0.680 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.550 0.631 1.864 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.264 1.547 2.534 0.00 0.00 +0.024 A ATOM 7 N LIG 1 -1.862 -0.008 -0.947 0.00 0.00 -0.337 N ATOM 8 C LIG 1 -1.515 1.913 2.026 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.060 0.659 -1.031 0.00 0.00 +0.092 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.780 0.314 2.480 0.00 0.00 -0.297 N ATOM 11 H LIG 1 1.844 0.551 3.465 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 2.882 -0.362 2.041 0.00 0.00 +0.135 C ATOM 13 S LIG 1 3.933 -0.944 3.205 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 3.055 -0.463 0.694 0.00 0.00 -0.326 N ATOM 15 H LIG 1 2.538 0.211 0.146 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 4.144 -1.132 -0.016 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 5.350 -0.213 -0.227 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 6.456 -0.891 -0.973 0.00 0.00 -0.021 A ATOM 19 C LIG 1 7.478 -1.723 -0.412 0.00 0.00 +0.003 A ATOM 20 C LIG 1 8.294 -2.148 -1.461 0.00 0.00 +0.047 A ATOM 21 C LIG 1 9.400 -2.985 -1.270 0.00 0.00 +0.026 A ATOM 22 C LIG 1 9.681 -3.398 0.036 0.00 0.00 +0.002 A ATOM 23 C LIG 1 8.886 -2.991 1.104 0.00 0.00 +0.001 A ATOM 24 N LIG 1 7.789 -1.595 -2.614 0.00 0.00 -0.360 N ATOM 25 H LIG 1 8.181 -1.735 -3.535 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 7.782 -2.157 0.895 0.00 0.00 +0.010 A ATOM 27 C LIG 1 6.684 -0.837 -2.334 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 1 28 ATOM 28 C LIG 1 -4.348 2.385 0.375 0.00 0.00 +0.121 C BRANCH 28 33 ATOM 29 C LIG 1 -5.535 6.753 -1.367 0.00 0.00 +0.105 C ATOM 30 N LIG 1 -5.868 5.328 -1.381 0.00 0.00 -0.303 NA ATOM 31 C LIG 1 -4.750 4.522 -1.912 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -3.569 4.316 -0.932 0.00 0.00 +0.100 C ATOM 33 N LIG 1 -3.950 3.802 0.400 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 -5.044 4.639 0.935 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -6.235 4.851 -0.033 0.00 0.00 +0.099 C ENDBRANCH 28 33 ENDBRANCH 1 28 BRANCH 7 36 ATOM 36 C LIG 1 -1.403 -0.951 -1.962 0.00 0.00 +0.217 C BRANCH 36 37 ATOM 37 C LIG 1 -0.850 -2.260 -1.432 0.00 0.00 +0.235 C ATOM 38 N LIG 1 -1.661 -3.087 -0.666 0.00 0.00 -0.300 N ATOM 39 C LIG 1 -3.077 -2.837 -0.385 0.00 0.00 +0.108 C ATOM 40 C LIG 1 -3.832 -4.123 -0.068 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -3.223 -4.867 1.120 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.717 -4.639 1.259 0.00 0.00 +0.019 C ATOM 43 C LIG 1 -1.065 -4.285 -0.072 0.00 0.00 +0.108 C ATOM 44 O LIG 1 0.305 -2.582 -1.729 0.00 0.00 -0.274 OA ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 10