REMARK Name = BDB043871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.024 -0.158 -0.479 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.081 0.262 0.445 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.234 -0.563 -0.873 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.600 -0.627 -2.046 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.151 -0.995 0.291 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 2.513 -1.037 -0.234 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.576 -1.133 -1.246 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.570 -0.464 0.436 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.478 -0.039 1.587 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.902 -0.478 -0.338 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 5.775 0.521 0.267 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.980 0.431 1.253 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 5.733 1.818 -0.145 0.00 0.00 +0.401 C ATOM 14 O LIG 1 5.194 2.211 -1.167 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 6.358 2.584 0.777 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 6.426 4.024 0.619 0.00 0.00 +0.107 C ATOM 17 C LIG 1 7.196 4.516 1.854 0.00 0.00 +0.055 C ATOM 18 C LIG 1 7.217 4.412 -0.636 0.00 0.00 +0.055 C ATOM 19 C LIG 1 5.028 4.653 0.632 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 5.499 -1.891 -0.262 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 6.708 -2.069 -1.151 0.00 0.00 -0.045 A ATOM 22 C LIG 1 8.002 -1.966 -0.623 0.00 0.00 +0.004 A ATOM 23 C LIG 1 9.116 -2.116 -1.450 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.949 -2.365 -2.810 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.666 -2.466 -3.346 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.550 -2.319 -2.521 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.702 -2.372 0.804 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 1.438 -2.869 2.063 0.00 0.00 -0.015 C ATOM 29 C LIG 1 1.059 -4.326 2.343 0.00 0.00 +0.007 C ATOM 30 C LIG 1 1.117 -2.015 3.292 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 -2.006 0.384 -1.426 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 -3.126 1.120 -0.634 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 O LIG 1 -2.463 1.967 0.333 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 -3.155 2.382 0.877 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -4.025 1.981 -1.543 0.00 0.00 +0.073 C BRANCH 35 37 ATOM 36 C LIG 1 -5.229 4.081 -0.877 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -5.099 2.745 -0.799 0.00 0.00 +0.010 C BRANCH 37 38 ATOM 38 C LIG 1 -6.074 1.919 -0.024 0.00 0.00 +0.240 C ATOM 39 N LIG 1 -6.517 2.494 1.141 0.00 0.00 -0.311 N ATOM 40 H LIG 1 -6.072 3.342 1.464 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -6.355 0.781 -0.380 0.00 0.00 -0.271 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.315 1.737 2.086 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 -7.973 2.634 3.141 0.00 0.00 -0.000 C ATOM 44 C LIG 1 -8.617 1.777 4.232 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -9.018 3.560 2.517 0.00 0.00 +0.009 C ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 46 ATOM 46 C LIG 1 -2.491 -0.675 -2.444 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 -2.848 -2.078 -1.900 0.00 0.00 -0.009 C ATOM 48 C LIG 1 -3.057 -3.059 -3.065 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -3.244 -4.497 -2.575 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -3.890 -4.593 -1.193 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -4.821 -3.420 -0.931 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -4.081 -2.079 -0.981 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 31 46 ENDBRANCH 1 31 TORSDOF 20