REMARK Name = BDB025549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.975 -2.765 0.304 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.190 -2.007 -0.202 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.425 -2.218 0.371 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -1.519 -3.019 1.314 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 0.155 -1.337 -1.452 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.365 -2.107 -1.978 0.00 0.00 +0.134 C ATOM 7 C LIG 1 2.098 -2.504 -0.710 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.123 -0.969 1.977 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.633 -0.443 1.267 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.454 -2.278 1.687 0.00 0.00 +0.234 C ATOM 11 O LIG 1 2.205 -2.949 2.392 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.710 -0.252 3.082 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.005 2.143 1.616 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.729 2.704 1.761 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.665 1.936 2.244 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.860 0.595 2.598 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.134 0.032 2.445 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.197 0.799 1.960 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.791 1.645 -1.030 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.909 2.740 -0.030 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.118 2.935 1.095 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.642 4.344 1.929 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.861 4.574 0.752 0.00 0.00 +0.156 A ATOM 24 N LIG 1 7.905 3.689 -0.217 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.955 -3.290 -2.663 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.520 -3.018 -3.491 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.703 -1.486 -0.064 0.00 0.00 +0.204 C BRANCH 27 28 ATOM 28 N LIG 1 -2.477 -0.062 -0.269 0.00 0.00 -0.239 N ATOM 29 N LIG 1 -2.222 0.469 -1.480 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -2.002 1.767 -1.318 0.00 0.00 -0.134 NA ATOM 31 C LIG 1 -2.158 2.052 0.005 0.00 0.00 +0.086 A ATOM 32 C LIG 1 -2.463 0.909 0.697 0.00 0.00 +0.134 A BRANCH 31 33 ATOM 33 C LIG 1 -2.019 3.465 0.608 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -0.669 4.133 0.577 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -1.243 3.670 1.883 0.00 0.00 +0.010 C ENDBRANCH 31 33 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -3.638 -2.253 -1.071 0.00 0.00 +0.021 C ATOM 37 C LIG 1 -2.994 -2.491 -2.455 0.00 0.00 +0.018 C ATOM 38 C LIG 1 -3.913 -3.688 -0.528 0.00 0.00 +0.018 C BRANCH 36 39 ATOM 39 C LIG 1 -4.991 -1.497 -1.170 0.00 0.00 -0.039 A ATOM 40 C LIG 1 -5.923 -1.544 -0.113 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -7.135 -0.850 -0.177 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.442 -0.082 -1.294 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.533 -0.004 -2.342 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.322 -0.701 -2.281 0.00 0.00 +0.004 A ENDBRANCH 36 39 ENDBRANCH 27 36 ENDBRANCH 3 27 TORSDOF 10