REMARK Name = BDB052112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.375 -1.972 -0.777 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.586 -2.649 0.125 0.00 0.00 -0.291 N ATOM 3 C LIG 1 -0.332 -2.315 1.530 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.366 -3.568 2.066 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.164 -4.073 0.868 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.275 -3.734 -0.321 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.335 -2.236 -1.986 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.560 -1.095 1.633 0.00 0.00 +0.099 A ATOM 9 S LIG 1 0.278 0.070 2.870 0.00 0.00 -0.078 S ATOM 10 C LIG 1 1.563 1.020 2.254 0.00 0.00 +0.075 A ATOM 11 C LIG 1 2.169 0.365 1.200 0.00 0.00 +0.079 A ATOM 12 N LIG 1 1.578 -0.831 0.837 0.00 0.00 -0.242 NA BRANCH 11 13 ATOM 13 C LIG 1 3.289 0.905 0.441 0.00 0.00 +0.011 A ATOM 14 C LIG 1 4.511 1.323 1.034 0.00 0.00 +0.010 A ATOM 15 C LIG 1 5.478 1.878 0.166 0.00 0.00 +0.072 A ATOM 16 C LIG 1 6.684 2.319 0.693 0.00 0.00 +0.028 A ATOM 17 C LIG 1 6.980 2.221 2.054 0.00 0.00 +0.002 A ATOM 18 C LIG 1 6.053 1.657 2.916 0.00 0.00 +0.001 A ATOM 19 N LIG 1 5.295 1.998 -1.159 0.00 0.00 -0.255 NA ATOM 20 C LIG 1 4.139 1.552 -1.688 0.00 0.00 +0.112 A ATOM 21 C LIG 1 4.833 1.207 2.413 0.00 0.00 +0.010 A ATOM 22 C LIG 1 3.121 1.002 -0.942 0.00 0.00 +0.030 A ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -2.355 -0.888 -0.264 0.00 0.00 +0.164 C BRANCH 23 25 ATOM 24 C LIG 1 -1.911 1.480 -0.901 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -2.262 0.196 -1.246 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -2.169 -0.098 -2.215 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -1.762 1.846 0.264 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -1.722 2.424 -2.108 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -0.300 2.266 -2.637 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -3.350 4.124 -1.511 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -1.936 3.833 -1.716 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -1.448 3.978 -0.826 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 -3.825 -1.398 -0.106 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -4.720 -0.238 0.385 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -3.907 -2.522 0.943 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -4.411 -1.930 -1.430 0.00 0.00 +0.013 C ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 7