REMARK Name = BDB030220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.234 0.926 -0.287 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.330 0.081 -0.875 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.694 0.855 -0.510 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.599 1.605 -0.122 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.662 2.252 0.669 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.572 -0.155 -1.202 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.462 0.906 -0.070 0.00 0.00 -0.016 A ATOM 8 C LIG 1 5.158 0.553 -0.464 0.00 0.00 +0.024 A ATOM 9 C LIG 1 4.038 1.297 -0.053 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.228 2.411 0.762 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.176 3.137 1.176 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.511 2.778 1.162 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.751 4.151 2.174 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.619 2.034 0.751 0.00 0.00 +0.031 A BRANCH 7 18 ATOM 15 C LIG 1 11.038 0.672 -2.131 0.00 0.00 +0.044 C ATOM 16 C LIG 1 9.852 -0.017 -1.522 0.00 0.00 -0.050 A ATOM 17 C LIG 1 8.739 0.729 -1.103 0.00 0.00 +0.012 A ATOM 18 C LIG 1 7.626 0.114 -0.503 0.00 0.00 -0.018 A ATOM 19 C LIG 1 7.660 -1.278 -0.325 0.00 0.00 +0.008 A ATOM 20 C LIG 1 8.768 -2.028 -0.724 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.862 -1.399 -1.315 0.00 0.00 +0.003 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 S LIG 1 -0.489 0.487 1.201 0.00 0.00 +0.045 S ATOM 23 O LIG 1 -0.076 1.478 2.174 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 -0.221 -0.921 1.388 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.217 0.727 0.804 0.00 0.00 +0.191 C BRANCH 25 26 ATOM 26 C LIG 1 -3.137 0.578 2.033 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -4.489 1.273 1.787 0.00 0.00 +0.116 C ATOM 28 N LIG 1 -5.500 0.428 1.175 0.00 0.00 -0.267 N ATOM 29 C LIG 1 -5.487 0.233 -0.196 0.00 0.00 +0.403 C ATOM 30 O LIG 1 -4.721 0.821 -0.949 0.00 0.00 -0.226 OA ATOM 31 C LIG 1 -6.368 -0.320 2.078 0.00 0.00 +0.111 C ATOM 32 C LIG 1 -5.690 -1.556 2.655 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -4.390 -1.255 3.406 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -3.229 -0.899 2.474 0.00 0.00 +0.007 C BRANCH 29 35 ATOM 35 O LIG 1 -6.399 -0.689 -0.594 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.529 -1.064 -1.989 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -7.652 -2.112 -2.004 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -6.960 0.127 -2.851 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -5.244 -1.716 -2.510 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 8