REMARK Name = BDB033189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.415 0.436 0.295 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.048 0.593 0.762 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.600 -0.312 -0.409 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.530 -1.806 -0.086 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.729 -2.100 0.740 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.959 -1.428 0.277 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.790 -0.847 -1.058 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.649 0.169 -1.163 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.924 0.157 -1.046 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.571 1.291 1.075 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.337 1.506 0.468 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.955 2.741 0.060 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.812 3.750 0.268 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.003 3.661 0.869 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.347 2.420 1.263 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.079 0.129 1.593 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.279 -1.337 -0.367 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.858 -1.057 0.940 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.269 -2.071 1.706 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.052 -3.333 1.150 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.427 -3.577 -0.166 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.205 -4.785 -0.699 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.037 -2.594 -0.933 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.292 -0.004 -0.956 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.959 -0.347 -1.219 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.310 0.103 -2.162 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.150 -0.710 0.023 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.954 -1.822 -0.656 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.063 0.234 0.807 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.613 2.368 -1.613 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.924 0.911 -1.915 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.473 -0.488 1.297 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.839 0.165 0.967 0.00 0.00 +0.132 C ATOM 34 O LIG 1 3.655 1.283 0.094 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 4.888 1.776 -0.445 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.025 1.885 0.594 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.446 1.866 2.006 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.524 0.667 2.248 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 6.991 0.762 0.385 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 6.581 -0.151 0.575 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 8.447 0.853 1.216 0.00 0.00 +0.097 S ATOM 42 O LIG 1 8.851 2.233 1.304 0.00 0.00 -0.141 OA ATOM 43 O LIG 1 8.292 0.009 2.375 0.00 0.00 -0.141 OA BRANCH 41 44 ATOM 44 N LIG 1 9.427 0.074 0.109 0.00 0.00 -0.162 NA ATOM 45 C LIG 1 9.229 -1.380 -0.125 0.00 0.00 +0.138 C ATOM 46 C LIG 1 8.797 -1.641 -1.572 0.00 0.00 +0.177 C ATOM 47 O LIG 1 9.748 -1.187 -2.546 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 10.527 -0.066 -2.102 0.00 0.00 +0.177 C ATOM 49 C LIG 1 9.778 0.839 -1.120 0.00 0.00 +0.138 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11