REMARK Name = BDB057616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.665 1.324 0.191 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -1.007 0.494 -0.745 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.281 0.824 -1.207 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.933 1.949 -0.706 0.00 0.00 +0.107 A ATOM 5 C LIG 1 0.299 2.781 0.217 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -0.989 2.469 0.659 0.00 0.00 +0.012 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.550 3.530 -0.129 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -6.581 2.432 0.746 0.00 0.00 +0.070 A ATOM 9 C LIG 1 -5.451 1.633 0.983 0.00 0.00 +0.138 A ATOM 10 C LIG 1 -4.223 1.907 0.378 0.00 0.00 +0.026 A ATOM 11 C LIG 1 -3.027 1.094 0.730 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -3.245 0.043 1.552 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -4.614 -0.396 1.797 0.00 0.00 +0.138 A ATOM 14 C LIG 1 -4.864 -1.714 1.835 0.00 0.00 +0.072 A ATOM 15 C LIG 1 -3.698 -2.630 1.548 0.00 0.00 +0.041 A ATOM 16 N LIG 1 -3.804 -3.730 0.855 0.00 0.00 -0.371 N ATOM 17 C LIG 1 -2.403 -2.134 2.126 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -2.194 -0.811 2.091 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.173 2.978 -0.513 0.00 0.00 +0.014 A ATOM 20 O LIG 1 -5.627 0.543 1.812 0.00 0.00 -0.455 OA ATOM 21 C LIG 1 -5.313 3.764 -0.755 0.00 0.00 +0.024 A BRANCH 16 22 ATOM 22 C LIG 1 -5.135 -4.231 0.353 0.00 0.00 +0.113 C ATOM 23 C LIG 1 -5.584 -3.484 -0.890 0.00 0.00 +0.027 C ENDBRANCH 16 22 BRANCH 16 24 ATOM 24 C LIG 1 -2.614 -4.608 0.515 0.00 0.00 +0.113 C ATOM 25 C LIG 1 -2.519 -4.922 -0.968 0.00 0.00 +0.027 C ENDBRANCH 16 24 BRANCH 7 26 ATOM 26 N LIG 1 -7.665 4.327 -0.366 0.00 0.00 -0.330 N BRANCH 26 27 ATOM 27 C LIG 1 -8.913 4.172 0.392 0.00 0.00 +0.102 C ATOM 28 C LIG 1 -9.831 3.154 -0.269 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 29 C LIG 1 -7.161 6.696 -0.833 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.669 5.375 -1.396 0.00 0.00 +0.102 C ENDBRANCH 26 30 ENDBRANCH 7 26 ENDBRANCH 1 11 BRANCH 2 31 ATOM 31 S LIG 1 -1.675 -1.074 -1.400 0.00 0.00 +0.140 S ATOM 32 O LIG 1 -3.116 -1.056 -1.177 0.00 0.00 -0.043 OA ATOM 33 O LIG 1 -1.276 -1.041 -2.800 0.00 0.00 -0.140 OA ATOM 34 O LIG 1 -0.968 -2.059 -0.579 0.00 0.00 -0.140 OA ENDBRANCH 2 31 BRANCH 4 35 ATOM 35 S LIG 1 2.570 2.346 -1.264 0.00 0.00 +0.059 S ATOM 36 O LIG 1 2.858 3.704 -0.854 0.00 0.00 -0.153 OA ATOM 37 O LIG 1 2.703 1.930 -2.641 0.00 0.00 -0.153 OA BRANCH 35 38 ATOM 38 N LIG 1 3.537 1.370 -0.320 0.00 0.00 -0.184 NA ATOM 39 H LIG 1 3.782 1.750 0.591 0.00 0.00 +0.148 HD BRANCH 38 40 ATOM 40 C LIG 1 3.458 -0.082 -0.460 0.00 0.00 +0.164 C BRANCH 40 41 ATOM 41 C LIG 1 4.763 -0.663 -0.041 0.00 0.00 +0.098 A ATOM 42 N LIG 1 4.828 -1.766 0.774 0.00 0.00 -0.133 NA ATOM 43 N LIG 1 6.107 -2.069 0.963 0.00 0.00 -0.065 NA ATOM 44 N LIG 1 6.838 -1.165 0.291 0.00 0.00 -0.251 N ATOM 45 C LIG 1 6.047 -0.269 -0.357 0.00 0.00 +0.135 A BRANCH 44 46 ATOM 46 C LIG 1 8.286 -1.226 0.294 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 C LIG 1 8.820 -2.013 -0.901 0.00 0.00 +0.024 C BRANCH 47 48 ATOM 48 C LIG 1 10.330 -1.878 -1.131 0.00 0.00 +0.014 C BRANCH 48 49 ATOM 49 C LIG 1 11.208 -2.495 -0.044 0.00 0.00 +0.132 C BRANCH 49 50 ATOM 50 P LIG 1 11.868 -1.315 1.137 0.00 0.00 +0.369 P ATOM 51 F LIG 1 12.872 -0.304 0.474 0.00 0.00 -0.156 F ATOM 52 O LIG 1 10.809 -0.561 1.885 0.00 0.00 -0.254 OA BRANCH 50 53 ATOM 53 O LIG 1 12.817 -2.190 2.109 0.00 0.00 -0.308 OA ATOM 54 C LIG 1 14.008 -2.738 1.582 0.00 0.00 +0.205 C ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 17