REMARK Name = BDB046036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.873 -0.340 0.474 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.988 -1.350 0.472 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.955 0.498 0.571 0.00 0.00 +0.215 C ATOM 4 O LIG 1 -1.846 1.716 0.664 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.485 0.164 0.553 0.00 0.00 +0.184 C BRANCH 5 6 ATOM 6 C LIG 1 1.460 -0.995 0.396 0.00 0.00 +0.180 C ATOM 7 O LIG 1 1.066 -2.158 0.292 0.00 0.00 -0.290 OA BRANCH 6 11 ATOM 8 C LIG 1 5.718 -0.241 0.326 0.00 0.00 -0.018 A ATOM 9 C LIG 1 5.195 -1.532 0.160 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.815 -1.761 0.185 0.00 0.00 +0.012 A ATOM 11 C LIG 1 2.924 -0.699 0.377 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.430 0.593 0.545 0.00 0.00 +0.012 A ATOM 13 C LIG 1 4.813 0.815 0.518 0.00 0.00 +0.009 A BRANCH 8 16 ATOM 14 C LIG 1 9.107 1.209 -0.592 0.00 0.00 +0.025 A ATOM 15 C LIG 1 7.732 0.947 -0.576 0.00 0.00 +0.031 A ATOM 16 C LIG 1 7.170 0.000 0.301 0.00 0.00 -0.016 A ATOM 17 C LIG 1 8.036 -0.716 1.141 0.00 0.00 +0.008 A ATOM 18 C LIG 1 9.414 -0.506 1.092 0.00 0.00 +0.002 A ATOM 19 C LIG 1 9.945 0.437 0.213 0.00 0.00 +0.023 A BRANCH 14 20 ATOM 20 N LIG 1 9.651 2.066 -1.557 0.00 0.00 -0.358 N ATOM 21 H LIG 1 10.566 2.431 -1.313 0.00 0.00 +0.142 HD ATOM 22 H LIG 1 9.015 2.794 -1.868 0.00 0.00 +0.142 HD ENDBRANCH 14 20 ENDBRANCH 8 16 ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 -3.279 -0.226 0.511 0.00 0.00 +0.117 C BRANCH 23 24 ATOM 24 C LIG 1 -4.438 0.729 0.790 0.00 0.00 +0.136 C BRANCH 24 25 ATOM 25 N LIG 1 -5.744 0.066 0.645 0.00 0.00 -0.297 N ATOM 26 C LIG 1 -6.185 -0.652 1.754 0.00 0.00 +0.330 A ATOM 27 O LIG 1 -5.535 -0.795 2.788 0.00 0.00 -0.246 OA ATOM 28 N LIG 1 -7.410 -1.234 1.642 0.00 0.00 -0.275 N ATOM 29 H LIG 1 -7.718 -1.787 2.426 0.00 0.00 +0.173 HD ATOM 30 C LIG 1 -8.172 -1.271 0.519 0.00 0.00 +0.258 A ATOM 31 O LIG 1 -9.197 -1.943 0.460 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -7.688 -0.474 -0.635 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -8.649 -0.463 -1.791 0.00 0.00 +0.111 C ATOM 34 S LIG 1 -8.327 0.847 -3.001 0.00 0.00 -0.155 S ATOM 35 C LIG 1 -6.536 0.652 -3.080 0.00 0.00 +0.075 C ATOM 36 C LIG 1 -5.908 0.918 -1.714 0.00 0.00 +0.064 C ATOM 37 C LIG 1 -6.488 0.139 -0.543 0.00 0.00 +0.033 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8