REMARK Name = BDB060133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.317 -1.059 -0.239 0.00 0.00 -0.192 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.048 -1.501 -0.768 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.121 -0.864 -0.361 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.290 0.308 0.547 0.00 0.00 +0.058 C ATOM 5 C LIG 1 2.733 0.709 0.214 0.00 0.00 +0.110 C ATOM 6 N LIG 1 3.434 -0.513 -0.231 0.00 0.00 -0.325 N ATOM 7 C LIG 1 2.390 -1.300 -0.772 0.00 0.00 +0.035 A ATOM 8 C LIG 1 2.506 -2.422 -1.576 0.00 0.00 +0.023 A ATOM 9 C LIG 1 1.346 -3.092 -1.975 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.082 -2.641 -1.567 0.00 0.00 +0.025 A BRANCH 6 11 ATOM 11 C LIG 1 4.637 -0.356 -1.050 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 C LIG 1 5.700 0.432 -0.311 0.00 0.00 -0.030 A ATOM 13 C LIG 1 6.228 -0.052 0.896 0.00 0.00 +0.006 A ATOM 14 C LIG 1 7.211 0.665 1.581 0.00 0.00 +0.015 A ATOM 15 C LIG 1 7.673 1.871 1.059 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 9.003 2.845 1.984 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 7.162 2.365 -0.140 0.00 0.00 +0.015 A ATOM 18 C LIG 1 6.178 1.647 -0.824 0.00 0.00 +0.006 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S LIG 1 -2.631 -1.028 -1.345 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -2.180 -0.519 -2.625 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.287 -2.316 -1.278 0.00 0.00 -0.150 OA BRANCH 19 27 ATOM 22 C LIG 1 -6.163 3.354 1.109 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -5.298 2.274 0.529 0.00 0.00 -0.050 A ATOM 24 C LIG 1 -5.730 0.947 0.521 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -4.958 -0.082 -0.054 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -5.558 -1.462 -0.032 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -3.703 0.244 -0.625 0.00 0.00 +0.115 A ATOM 28 C LIG 1 -3.270 1.596 -0.656 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -2.015 2.067 -1.344 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -4.085 2.590 -0.082 0.00 0.00 +0.008 A ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 -1.646 -1.559 1.125 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 -2.034 -3.014 1.249 0.00 0.00 +0.324 C ATOM 33 O LIG 1 -1.524 -3.978 0.703 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.034 -3.208 2.138 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 -3.183 -4.178 2.097 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8