REMARK Name = BDB061565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.422 0.825 -0.341 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.160 1.611 -1.450 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.844 2.548 -1.290 0.00 0.00 +0.126 A ATOM 4 N LIG 1 1.539 2.682 -0.139 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 1.221 1.871 0.876 0.00 0.00 +0.190 A ATOM 6 N LIG 1 0.249 0.955 0.827 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.758 -0.950 -0.103 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -3.353 -2.285 -0.295 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -1.997 -2.603 -0.445 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -1.055 -1.575 -0.491 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.436 -0.235 -0.321 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.793 0.063 -0.111 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -5.562 0.596 0.174 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -5.102 -0.747 0.085 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -4.301 -3.281 -0.308 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -4.846 -3.414 -1.622 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -1.476 -3.859 -0.613 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -2.039 -4.857 0.236 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -0.894 1.459 -2.665 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -1.512 1.342 -3.641 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 1.334 3.646 -2.614 0.00 0.00 -0.042 S BRANCH 21 22 ATOM 22 C LIG 1 1.075 5.188 -1.820 0.00 0.00 +0.141 A ATOM 23 S LIG 1 -0.359 5.613 -0.968 0.00 0.00 -0.069 S ATOM 24 C LIG 1 0.298 7.164 -0.657 0.00 0.00 +0.067 A ATOM 25 C LIG 1 1.540 7.266 -1.244 0.00 0.00 +0.120 A ATOM 26 N LIG 1 1.973 6.144 -1.923 0.00 0.00 -0.241 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 27 ATOM 27 S LIG 1 2.118 2.097 2.385 0.00 0.00 -0.081 S BRANCH 27 28 ATOM 28 C LIG 1 2.171 0.386 2.997 0.00 0.00 +0.112 C BRANCH 28 29 ATOM 29 C LIG 1 2.938 -0.565 2.108 0.00 0.00 -0.037 A ATOM 30 C LIG 1 4.303 -0.372 1.843 0.00 0.00 +0.016 A ATOM 31 C LIG 1 5.013 -1.256 1.013 0.00 0.00 +0.055 A ATOM 32 C LIG 1 4.335 -2.342 0.441 0.00 0.00 +0.012 A ATOM 33 C LIG 1 2.984 -2.553 0.709 0.00 0.00 +0.001 A ATOM 34 C LIG 1 2.292 -1.674 1.542 0.00 0.00 +0.004 A BRANCH 31 35 ATOM 35 C LIG 1 6.473 -1.015 0.713 0.00 0.00 +0.417 C ATOM 36 F LIG 1 7.149 -0.468 1.762 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.653 -0.164 -0.334 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.150 -2.154 0.391 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 11