REMARK Name = BDB044447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.689 0.259 1.461 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.679 0.511 2.444 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.305 0.798 0.673 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.215 0.929 -0.548 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.574 1.223 1.437 0.00 0.00 +0.156 C ATOM 6 C LIG 1 1.313 2.430 2.326 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 2.594 1.528 0.440 0.00 0.00 -0.303 N ATOM 8 H LIG 1 2.251 1.699 -0.501 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.929 1.300 0.669 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.359 0.960 1.773 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 4.856 1.544 -0.539 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 6.231 1.387 -0.088 0.00 0.00 -0.269 N ATOM 13 H LIG 1 6.396 0.922 0.798 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 7.298 1.907 -0.742 0.00 0.00 +0.401 C ATOM 15 O LIG 1 7.232 2.529 -1.790 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 8.421 1.612 -0.052 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 9.722 2.031 -0.539 0.00 0.00 +0.107 C ATOM 18 C LIG 1 10.048 1.374 -1.885 0.00 0.00 +0.055 C ATOM 19 C LIG 1 9.828 3.559 -0.605 0.00 0.00 +0.055 C ATOM 20 C LIG 1 10.716 1.516 0.512 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 4.514 0.661 -1.754 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 4.498 -0.828 -1.487 0.00 0.00 -0.045 A ATOM 23 C LIG 1 3.284 -1.506 -1.305 0.00 0.00 +0.004 A ATOM 24 C LIG 1 3.271 -2.880 -1.056 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.468 -3.589 -0.985 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.679 -2.927 -1.169 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.695 -1.554 -1.421 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -2.027 -0.052 0.942 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 -2.990 -0.281 2.140 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 -2.817 0.791 3.088 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -3.457 0.656 3.810 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -4.479 -0.453 1.771 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 -4.867 1.929 0.932 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -5.135 0.613 0.930 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 -6.153 0.164 -0.063 0.00 0.00 +0.240 C ATOM 36 N LIG 1 -7.167 -0.574 0.496 0.00 0.00 -0.312 N ATOM 37 H LIG 1 -7.237 -0.627 1.502 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -6.069 0.455 -1.249 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 -8.300 -1.018 -0.292 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 C LIG 1 -9.356 0.081 -0.423 0.00 0.00 +0.022 C BRANCH 40 41 ATOM 41 C LIG 1 -10.534 -0.310 -1.334 0.00 0.00 -0.016 C ATOM 42 C LIG 1 -11.460 0.893 -1.529 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -11.331 -1.491 -0.779 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 44 ATOM 44 C LIG 1 -2.027 -1.209 -0.084 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 -1.788 -2.640 0.448 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -0.439 -2.812 1.145 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -1.889 -3.635 -0.714 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 1 28 TORSDOF 19