REMARK Name = BDB052745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.236 1.336 2.233 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -1.616 1.383 3.638 0.00 0.00 +0.178 A ATOM 3 N LIG 1 -1.120 0.450 4.503 0.00 0.00 -0.302 N ATOM 4 C LIG 1 -1.661 0.720 5.730 0.00 0.00 +0.112 A ATOM 5 C LIG 1 -2.459 1.829 5.533 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -0.236 -0.514 4.066 0.00 0.00 +0.121 A ATOM 7 C LIG 1 0.121 -0.501 2.766 0.00 0.00 +0.090 A ATOM 8 N LIG 1 -2.427 2.242 4.221 0.00 0.00 -0.233 NA ATOM 9 N LIG 1 -0.372 0.421 1.853 0.00 0.00 -0.227 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 1.102 -1.484 2.257 0.00 0.00 +0.004 A ATOM 11 C LIG 1 2.163 -1.037 1.454 0.00 0.00 +0.034 A ATOM 12 C LIG 1 3.098 -1.937 0.942 0.00 0.00 +0.049 A ATOM 13 C LIG 1 2.983 -3.296 1.230 0.00 0.00 +0.024 A ATOM 14 C LIG 1 1.929 -3.755 2.019 0.00 0.00 +0.002 A ATOM 15 C LIG 1 0.989 -2.855 2.526 0.00 0.00 +0.010 A BRANCH 12 16 ATOM 16 N LIG 1 4.168 -1.429 0.157 0.00 0.00 -0.216 N ATOM 17 H LIG 1 4.426 -0.451 0.275 0.00 0.00 +0.174 HD BRANCH 16 18 ATOM 18 S LIG 1 4.426 -1.980 -1.412 0.00 0.00 +0.074 S ATOM 19 O LIG 1 5.383 -1.065 -2.000 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 4.680 -3.405 -1.389 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 2.882 -1.706 -2.210 0.00 0.00 +0.126 A ATOM 22 C LIG 1 2.022 -2.768 -2.422 0.00 0.00 +0.139 A ATOM 23 N LIG 1 0.841 -2.643 -3.076 0.00 0.00 -0.261 NA ATOM 24 C LIG 1 0.530 -1.411 -3.540 0.00 0.00 +0.111 A ATOM 25 C LIG 1 1.336 -0.295 -3.377 0.00 0.00 +0.022 A ATOM 26 C LIG 1 2.543 -0.447 -2.703 0.00 0.00 +0.032 A ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 7 10 BRANCH 1 27 ATOM 27 N LIG 1 -1.785 2.265 1.367 0.00 0.00 -0.296 N ATOM 28 H LIG 1 -2.397 2.933 1.828 0.00 0.00 +0.154 HD BRANCH 27 32 ATOM 29 C LIG 1 -2.620 1.950 -2.781 0.00 0.00 +0.120 A ATOM 30 C LIG 1 -2.186 0.832 -2.072 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -1.900 0.913 -0.704 0.00 0.00 +0.027 A ATOM 32 C LIG 1 -2.071 2.109 -0.003 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -2.495 3.233 -0.730 0.00 0.00 +0.027 A ATOM 34 C LIG 1 -2.774 3.157 -2.103 0.00 0.00 +0.047 A BRANCH 29 36 ATOM 35 C LIG 1 -3.338 2.833 -4.868 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -2.846 1.733 -4.111 0.00 0.00 -0.495 OA ENDBRANCH 29 36 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 7