REMARK Name = BDB013405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 2.063 4.238 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.163 0.981 3.368 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.035 1.127 1.974 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.542 0.080 1.227 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.995 -1.102 1.826 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.851 -1.229 3.213 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.280 -0.205 3.970 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.493 2.357 1.212 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.703 2.068 0.396 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 1.538 2.336 -1.263 0.00 0.00 +0.065 S ATOM 11 O LIG 1 0.221 1.864 -1.648 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 1.947 3.698 -1.536 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 2.691 1.250 -2.061 0.00 0.00 +0.147 A ATOM 14 C LIG 1 3.824 0.715 -1.452 0.00 0.00 +0.147 A ATOM 15 C LIG 1 4.591 -0.231 -2.150 0.00 0.00 +0.047 A ATOM 16 C LIG 1 4.260 -0.613 -3.452 0.00 0.00 +0.004 A ATOM 17 C LIG 1 3.145 -0.061 -4.067 0.00 0.00 +0.002 A ATOM 18 O LIG 1 4.300 0.973 -0.198 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 4.212 2.340 0.206 0.00 0.00 +0.186 C ATOM 20 C LIG 1 5.457 2.635 1.042 0.00 0.00 +0.053 C ATOM 21 C LIG 1 2.357 0.859 -3.373 0.00 0.00 +0.032 A ATOM 22 C LIG 1 2.954 2.534 1.054 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -1.615 -2.239 1.006 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -2.745 -1.745 0.075 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -2.630 -1.469 -1.321 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -1.366 -1.620 -2.116 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -3.799 -1.028 -1.991 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -3.985 -0.714 -3.317 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -5.247 -0.344 -3.487 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -5.853 -0.420 -2.289 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -7.237 -0.050 -2.174 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -4.996 -0.849 -1.310 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -5.135 -1.080 0.053 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -3.990 -1.526 0.720 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -0.537 -3.137 0.379 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 0.145 -4.003 1.406 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -0.326 -4.438 2.444 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 1.391 -4.348 1.031 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 1.712 -4.921 1.757 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7