REMARK Name = BDB044471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.999 -0.930 0.902 0.00 0.00 -0.308 N ATOM 2 H LIG 1 2.006 -0.500 1.821 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.784 -1.357 0.402 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.652 -1.775 -0.745 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.387 -1.203 1.386 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.489 -2.443 2.262 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -1.624 -0.962 0.650 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.039 -1.762 0.184 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.881 0.282 0.113 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -1.129 1.243 0.277 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.174 0.377 -0.725 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -3.520 1.796 -0.829 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -2.847 2.431 -1.255 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -4.295 2.396 0.121 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -4.960 1.796 0.952 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -4.183 3.740 -0.006 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.934 4.628 0.864 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -4.554 6.046 0.401 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.447 4.437 0.678 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -4.508 4.464 2.327 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -2.991 -0.231 -2.122 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.127 -1.737 -2.158 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -2.029 -2.539 -2.486 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -2.141 -3.928 -2.494 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.355 -4.530 -2.184 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.463 -3.746 -1.874 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.351 -2.356 -1.865 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 3.219 -0.765 0.097 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.871 -2.129 -0.234 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 4.212 -3.006 0.995 0.00 0.00 -0.009 C ATOM 31 C LIG 1 5.134 -2.277 1.992 0.00 0.00 +0.003 C ATOM 32 C LIG 1 5.842 -3.263 2.917 0.00 0.00 +0.000 C ATOM 33 C LIG 1 6.752 -4.219 2.146 0.00 0.00 +0.000 C ATOM 34 C LIG 1 6.308 -4.436 0.697 0.00 0.00 +0.000 C ATOM 35 C LIG 1 4.793 -4.369 0.550 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 3.019 0.122 -1.182 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 O LIG 1 2.510 -0.651 -2.271 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 1.723 -1.140 -1.931 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 2.081 1.321 -0.908 0.00 0.00 +0.073 C BRANCH 39 41 ATOM 40 C LIG 1 2.554 2.441 -3.146 0.00 0.00 +0.017 C ATOM 41 C LIG 1 2.043 2.463 -1.906 0.00 0.00 +0.010 C BRANCH 41 42 ATOM 42 C LIG 1 1.437 3.764 -1.459 0.00 0.00 +0.239 C ATOM 43 N LIG 1 0.361 3.642 -0.613 0.00 0.00 -0.315 N ATOM 44 H LIG 1 -0.047 2.734 -0.409 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -0.300 4.818 -0.093 0.00 0.00 +0.128 C ATOM 46 O LIG 1 1.900 4.842 -1.822 0.00 0.00 -0.271 OA ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 16