REMARK Name = BDB043369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.052 1.869 -1.697 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.098 2.124 -0.703 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -1.198 1.323 -0.927 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.014 0.539 -1.550 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.028 2.967 0.185 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.288 1.179 0.039 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.629 1.550 -0.634 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.093 2.996 -0.357 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.137 4.054 -0.936 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.809 5.395 -1.247 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.999 5.658 -0.339 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.075 4.584 -0.504 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.518 3.211 -0.887 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.303 -0.282 0.593 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 -0.959 -0.672 0.929 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -1.030 -1.413 1.563 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.186 -0.417 1.851 0.00 0.00 +0.053 C BRANCH 17 18 ATOM 18 C LIG 1 -3.428 -1.868 2.336 0.00 0.00 +0.081 C BRANCH 18 19 ATOM 19 C LIG 1 -4.180 -2.783 1.329 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -4.521 -4.140 1.964 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -5.476 -2.149 0.816 0.00 0.00 +0.009 C ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 N LIG 1 -2.101 -2.478 2.660 0.00 0.00 -0.191 NA ATOM 23 H LIG 1 -1.868 -3.315 2.116 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 S LIG 1 -1.752 -2.814 4.285 0.00 0.00 +0.027 S ATOM 25 O LIG 1 -2.959 -3.319 4.899 0.00 0.00 -0.158 OA ATOM 26 O LIG 1 -0.534 -3.594 4.251 0.00 0.00 -0.158 OA ATOM 27 C LIG 1 -1.372 -1.200 4.936 0.00 0.00 +0.214 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 0.901 2.702 -2.979 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 -0.301 2.421 -3.894 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 0.827 0.688 -5.401 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -0.382 1.042 -4.549 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 32 ATOM 32 O LIG 1 1.141 0.475 -2.010 0.00 0.00 -0.355 OA BRANCH 32 33 ATOM 33 C LIG 1 1.942 -0.257 -1.072 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 C LIG 1 3.462 0.042 -1.168 0.00 0.00 +0.245 C ATOM 35 N LIG 1 4.267 -0.212 -0.057 0.00 0.00 -0.299 N ATOM 36 C LIG 1 5.680 0.156 -0.155 0.00 0.00 +0.110 C ATOM 37 C LIG 1 6.306 0.434 1.203 0.00 0.00 +0.050 C ATOM 38 C LIG 1 6.177 -0.773 2.136 0.00 0.00 +0.124 C ATOM 39 C LIG 1 4.840 -1.508 1.970 0.00 0.00 +0.050 C ATOM 40 C LIG 1 3.793 -0.649 1.261 0.00 0.00 +0.110 C ATOM 41 O LIG 1 3.947 0.513 -2.202 0.00 0.00 -0.273 OA BRANCH 38 42 ATOM 42 O LIG 1 6.310 -0.287 3.474 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 6.899 -1.238 4.359 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 6.838 -0.742 5.690 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 7.400 -1.663 6.614 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 1.669 -1.766 -1.246 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 1.672 -2.309 -2.661 0.00 0.00 -0.044 A ATOM 48 C LIG 1 0.481 -2.781 -3.234 0.00 0.00 +0.004 A ATOM 49 C LIG 1 0.472 -3.312 -4.526 0.00 0.00 +0.000 A ATOM 50 C LIG 1 1.655 -3.381 -5.260 0.00 0.00 +0.000 A ATOM 51 C LIG 1 2.844 -2.917 -4.703 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.855 -2.389 -3.409 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 22