REMARK Name = BDB020326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.769 0.998 1.633 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.292 0.134 1.333 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.581 0.835 1.169 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.732 -0.148 0.850 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.770 -1.309 1.744 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.912 -2.103 1.831 0.00 0.00 +0.408 C ATOM 7 O LIG 1 3.906 -3.240 2.293 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.485 -1.961 1.975 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.393 -0.949 2.320 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.729 1.745 2.615 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.562 1.836 -0.003 0.00 0.00 +0.235 C ATOM 12 N LIG 1 2.519 2.828 0.086 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.179 2.826 0.853 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.809 1.723 -0.969 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.842 3.672 -1.042 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 3.994 3.040 -1.760 0.00 0.00 +0.007 A ATOM 17 S LIG 1 5.608 3.385 -1.295 0.00 0.00 -0.100 S ATOM 18 C LIG 1 6.243 2.335 -2.487 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.250 1.732 -3.227 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.951 2.137 -2.805 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.967 0.974 0.632 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.073 1.774 1.234 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.890 1.816 2.242 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.108 3.152 0.715 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -3.852 4.055 1.706 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -5.314 3.647 1.924 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -5.972 2.981 0.696 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -5.320 3.479 -0.601 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -3.806 3.218 -0.657 0.00 0.00 +0.019 C BRANCH 27 30 ATOM 30 C LIG 1 -7.494 3.216 0.739 0.00 0.00 +0.081 C BRANCH 30 31 ATOM 31 N LIG 1 -8.213 2.481 -0.298 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -7.953 2.836 -1.216 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -9.212 2.654 -0.200 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 34 ATOM 34 C LIG 1 -2.528 -0.433 0.359 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -1.760 -1.179 -0.742 0.00 0.00 +0.003 C BRANCH 35 36 ATOM 36 C LIG 1 -2.352 -2.570 -0.996 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 C LIG 1 -1.560 -3.311 -2.084 0.00 0.00 +0.084 C BRANCH 37 39 ATOM 38 C LIG 1 -2.014 -5.593 -1.355 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -2.143 -4.616 -2.438 0.00 0.00 -0.308 NA ATOM 40 C LIG 1 -1.497 -5.137 -3.647 0.00 0.00 +0.104 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 21 34 ENDBRANCH 1 21 BRANCH 6 41 ATOM 41 O LIG 1 5.044 -1.451 1.356 0.00 0.00 -0.410 OA BRANCH 41 42 ATOM 42 C LIG 1 6.155 -2.290 1.241 0.00 0.00 +0.151 A ATOM 43 C LIG 1 6.379 -3.015 0.067 0.00 0.00 +0.083 A ATOM 44 CL LIG 1 5.287 -2.931 -1.267 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 7.515 -3.818 -0.036 0.00 0.00 +0.024 A ATOM 46 C LIG 1 8.423 -3.879 1.025 0.00 0.00 +0.002 A ATOM 47 C LIG 1 8.201 -3.136 2.187 0.00 0.00 +0.004 A ATOM 48 C LIG 1 7.068 -2.331 2.296 0.00 0.00 +0.048 A ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 15