REMARK Name = BDB060701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.376 -0.846 0.823 0.00 0.00 -0.218 N ATOM 2 H LIG 1 -0.158 -0.009 1.036 0.00 0.00 +0.176 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.549 -1.414 0.652 0.00 0.00 +0.139 C ATOM 4 N LIG 1 1.636 -0.529 0.378 0.00 0.00 -0.188 NA BRANCH 3 11 ATOM 5 C LIG 1 5.497 -0.017 -1.227 0.00 0.00 +0.163 A ATOM 6 C LIG 1 6.545 -0.818 -0.748 0.00 0.00 +0.176 A ATOM 7 C LIG 1 6.300 -1.860 0.167 0.00 0.00 +0.078 A ATOM 8 BR LIG 1 7.778 -2.943 0.723 0.00 0.00 -0.045 Br ATOM 9 C LIG 1 4.995 -2.078 0.652 0.00 0.00 +0.044 A ATOM 10 BR LIG 1 4.654 -3.460 1.930 0.00 0.00 -0.048 Br ATOM 11 C LIG 1 3.952 -1.250 0.198 0.00 0.00 +0.013 A ATOM 12 C LIG 1 4.210 -0.231 -0.737 0.00 0.00 +0.060 A BRANCH 5 14 ATOM 13 C LIG 1 4.761 1.612 -2.810 0.00 0.00 +0.277 C ATOM 14 O LIG 1 5.827 0.935 -2.155 0.00 0.00 -0.491 OA ENDBRANCH 5 14 BRANCH 6 15 ATOM 15 O LIG 1 7.821 -0.643 -1.239 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 8.448 0.488 -0.635 0.00 0.00 +0.277 C ENDBRANCH 6 15 ENDBRANCH 3 11 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 C LIG 1 -0.404 -1.833 0.243 0.00 0.00 +0.150 C ATOM 18 S LIG 1 0.039 -2.907 -0.962 0.00 0.00 -0.017 S BRANCH 17 19 ATOM 19 N LIG 1 -1.672 -1.952 0.745 0.00 0.00 -0.325 N ATOM 20 H LIG 1 -2.210 -2.696 0.311 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -2.285 -1.241 1.855 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 C LIG 1 -2.964 0.062 1.429 0.00 0.00 +0.034 C BRANCH 22 23 ATOM 23 C LIG 1 -4.163 -0.184 0.503 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 N LIG 1 -4.815 1.076 0.121 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 -5.657 1.655 1.192 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -7.166 1.453 0.974 0.00 0.00 +0.175 C ATOM 27 O LIG 1 -7.639 2.010 -0.259 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -6.644 2.017 -1.292 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -5.604 0.901 -1.119 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 10