REMARK Name = BDB058860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.619 -0.514 1.796 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 0.946 -0.942 2.667 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -0.894 -0.496 1.633 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.362 0.324 2.025 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -1.411 -1.062 0.478 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -0.758 -1.791 -0.266 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -2.827 -0.744 0.142 0.00 0.00 +0.073 A ATOM 8 C LIG 1 -3.610 0.128 0.902 0.00 0.00 +0.136 A ATOM 9 F LIG 1 -3.109 0.734 1.989 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.932 0.399 0.552 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.490 -0.205 -0.573 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.724 -1.078 -1.345 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.398 -1.347 -0.990 0.00 0.00 +0.016 A ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 1.405 0.973 1.525 0.00 0.00 +0.074 S ATOM 15 O LIG 1 0.438 1.915 1.002 0.00 0.00 -0.152 OA ATOM 16 O LIG 1 2.158 1.245 2.730 0.00 0.00 -0.152 OA BRANCH 14 19 ATOM 17 C LIG 1 4.806 0.343 -0.581 0.00 0.00 +0.054 A ATOM 18 C LIG 1 3.919 0.661 0.453 0.00 0.00 +0.047 A ATOM 19 C LIG 1 2.542 0.564 0.230 0.00 0.00 +0.108 A ATOM 20 C LIG 1 2.045 0.162 -1.013 0.00 0.00 +0.028 A ATOM 21 C LIG 1 2.933 -0.156 -2.040 0.00 0.00 +0.003 A ATOM 22 C LIG 1 4.310 -0.066 -1.825 0.00 0.00 +0.019 A BRANCH 17 24 ATOM 23 N LIG 1 7.367 0.505 -0.197 0.00 0.00 -0.191 NA ATOM 24 C LIG 1 6.221 0.433 -0.368 0.00 0.00 +0.099 C ENDBRANCH 17 24 ENDBRANCH 14 19 ENDBRANCH 1 14 TORSDOF 5