REMARK Name = BDB045536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.824 -1.454 -2.077 0.00 0.00 +0.303 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.035 -2.155 -1.175 0.00 0.00 -0.390 OA BRANCH 2 4 ATOM 3 C LIG 1 -2.029 -1.936 -0.167 0.00 0.00 +0.087 C ATOM 4 N LIG 1 -1.273 -1.504 -1.139 0.00 0.00 -0.089 NA BRANCH 3 5 ATOM 5 C LIG 1 -3.401 -1.332 -0.017 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -3.856 -0.436 -0.994 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -5.124 0.150 -0.897 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -5.975 -0.142 0.178 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -5.513 -1.039 1.152 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -4.244 -1.627 1.059 0.00 0.00 +0.010 A BRANCH 8 11 ATOM 11 C LIG 1 -7.308 0.474 0.282 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -8.460 -0.314 0.440 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -9.726 0.270 0.538 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -9.861 1.655 0.482 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.732 2.455 0.327 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.467 1.869 0.227 0.00 0.00 +0.008 A ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 3 17 ATOM 17 C LIG 1 -1.580 -3.015 0.822 0.00 0.00 +0.059 C BRANCH 17 19 ATOM 18 C LIG 1 0.382 -1.822 1.933 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.000 -2.432 2.112 0.00 0.00 +0.003 C ENDBRANCH 17 19 ENDBRANCH 3 17 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 2.165 -2.179 -2.150 0.00 0.00 +0.272 C BRANCH 20 21 ATOM 21 O LIG 1 2.876 -2.121 -0.910 0.00 0.00 -0.489 OA BRANCH 21 22 ATOM 22 C LIG 1 3.607 -1.007 -0.613 0.00 0.00 +0.121 A ATOM 23 C LIG 1 3.793 0.107 -1.429 0.00 0.00 +0.046 A ATOM 24 C LIG 1 4.572 1.183 -0.986 0.00 0.00 +0.007 A ATOM 25 C LIG 1 5.173 1.161 0.280 0.00 0.00 -0.042 A ATOM 26 C LIG 1 4.990 0.037 1.092 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.212 -1.034 0.646 0.00 0.00 +0.046 A BRANCH 25 28 ATOM 28 C LIG 1 6.024 2.321 0.743 0.00 0.00 +0.083 C BRANCH 28 29 ATOM 29 C LIG 1 7.433 2.254 0.245 0.00 0.00 +0.058 A ATOM 30 C LIG 1 7.981 2.969 -0.748 0.00 0.00 +0.204 A ATOM 31 N LIG 1 9.299 2.722 -0.968 0.00 0.00 -0.287 N ATOM 32 H LIG 1 9.870 3.159 -1.672 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 9.876 1.790 -0.138 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.037 1.421 -0.157 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 8.638 1.215 0.983 0.00 0.00 -0.028 S BRANCH 30 36 ATOM 36 O LIG 1 7.339 3.883 -1.520 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 7.983 4.228 -2.159 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12