REMARK Name = BDB033252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.779 -1.941 1.028 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.098 -0.841 1.695 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.790 -1.649 1.562 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.002 -1.437 0.258 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.228 -0.575 0.532 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.175 -1.256 1.435 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.504 -2.055 2.477 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.098 -1.559 2.808 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.754 -2.855 1.508 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.118 -2.183 0.357 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.142 -2.191 1.349 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.446 -2.477 2.639 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.725 -2.759 2.921 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.732 -2.808 2.044 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.391 -2.525 0.771 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.967 -1.974 -0.988 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.196 0.362 -1.091 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.116 -0.995 -1.434 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.168 -1.414 -2.377 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.265 -0.500 -2.924 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -2.310 0.829 -2.521 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -1.426 1.698 -3.026 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.259 1.269 -1.607 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -6.714 1.774 -2.788 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -7.063 0.631 -1.829 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.547 0.875 -0.455 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.187 0.909 -0.141 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -4.710 1.397 0.881 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -7.595 1.261 0.520 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -7.184 1.506 1.973 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -8.745 0.215 0.509 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -9.009 -0.390 -0.766 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -8.596 0.442 -1.844 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.147 -0.310 2.014 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.078 0.386 0.990 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.918 1.320 1.695 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.293 0.932 1.770 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.895 0.874 0.355 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.017 0.043 -0.595 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.862 -0.627 0.139 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.960 2.254 -0.204 0.00 0.00 -0.183 NA ATOM 42 H LIG 1 6.185 2.842 0.113 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.430 3.073 -0.040 0.00 0.00 +0.078 S ATOM 44 O LIG 1 8.207 4.422 -0.518 0.00 0.00 -0.152 OA ATOM 45 O LIG 1 8.955 2.810 1.283 0.00 0.00 -0.152 OA BRANCH 43 46 ATOM 46 C LIG 1 9.588 2.373 -1.160 0.00 0.00 +0.215 A ATOM 47 N LIG 1 10.018 1.095 -1.101 0.00 0.00 -0.151 NA ATOM 48 N LIG 1 10.863 0.997 -2.143 0.00 0.00 -0.273 N ATOM 49 C LIG 1 11.555 -0.247 -2.382 0.00 0.00 +0.172 C ATOM 50 C LIG 1 10.968 2.143 -2.876 0.00 0.00 +0.110 A ATOM 51 C LIG 1 10.146 3.061 -2.265 0.00 0.00 +0.070 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9