REMARK Name = BDB011259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.274 -1.178 0.664 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.543 0.014 0.761 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.765 -0.301 0.543 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.077 0.397 0.499 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.975 -0.779 0.283 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.278 -2.007 0.249 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.697 -3.150 0.177 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.892 -1.652 0.391 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.377 -2.222 0.444 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.392 -0.651 0.237 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.205 -1.396 -0.645 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.676 -2.318 -1.712 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.607 -1.248 -0.586 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.202 -0.342 0.289 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.398 0.425 1.117 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.115 1.561 2.193 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.011 0.278 1.094 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.213 1.414 -0.621 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.925 1.080 -1.958 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.073 2.022 -2.979 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.518 3.306 -2.675 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.697 4.468 -3.930 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.819 3.654 -1.361 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.671 2.713 -0.340 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.877 -1.506 -0.308 0.00 0.00 +0.106 A ATOM 26 C LIG 1 3.487 -1.410 -0.385 0.00 0.00 +0.042 A ATOM 27 C LIG 1 2.732 -1.278 0.788 0.00 0.00 +0.042 A ATOM 28 C LIG 1 3.377 -1.273 2.044 0.00 0.00 +0.129 A ATOM 29 C LIG 1 4.772 -1.379 2.103 0.00 0.00 +0.048 A ATOM 30 C LIG 1 5.522 -1.500 0.930 0.00 0.00 +0.032 A BRANCH 25 31 ATOM 31 S LIG 1 5.833 -1.682 -1.790 0.00 0.00 +0.058 S ATOM 32 O LIG 1 4.952 -2.024 -2.884 0.00 0.00 -0.153 OA ATOM 33 O LIG 1 6.998 -2.476 -1.470 0.00 0.00 -0.153 OA BRANCH 31 35 ATOM 34 C LIG 1 5.530 0.826 -2.739 0.00 0.00 +0.127 C ATOM 35 N LIG 1 6.388 -0.114 -2.030 0.00 0.00 -0.193 NA ATOM 36 H LIG 1 7.391 -0.082 -2.207 0.00 0.00 +0.148 HD ENDBRANCH 31 35 ENDBRANCH 25 31 BRANCH 28 37 ATOM 37 O LIG 1 2.572 -1.123 3.146 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 3.121 -1.511 4.399 0.00 0.00 +0.277 C ENDBRANCH 28 37 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 1.123 1.325 1.057 0.00 0.00 +0.081 C ATOM 40 C LIG 1 1.343 2.154 -0.207 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.363 2.105 2.130 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7