REMARK Name = BDB043366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.044 2.401 0.164 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.223 2.163 -0.812 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.025 1.774 0.762 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.194 1.758 1.982 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.009 1.103 -0.214 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -1.933 0.289 0.577 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.896 0.419 1.585 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.829 -0.588 0.009 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.912 -0.750 -1.210 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.706 -1.348 1.019 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.886 -1.848 0.337 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.805 -2.132 -0.630 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.019 -2.200 0.995 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.197 -2.040 2.192 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.884 -2.756 0.120 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.181 -3.232 0.561 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.841 -3.796 -0.706 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.039 -4.367 1.583 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.043 -2.082 1.095 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -2.908 -2.441 1.755 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -2.613 -3.677 0.931 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.410 -4.822 1.078 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.165 -5.962 0.310 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.122 -5.967 -0.614 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.324 -4.835 -0.769 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.565 -3.696 0.001 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 -1.741 2.181 -1.044 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.503 2.021 -2.508 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -1.923 0.916 -3.214 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -2.414 0.112 -2.827 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -1.530 1.082 -4.511 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -0.907 2.228 -4.681 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -0.891 2.822 -3.447 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 2.085 3.157 0.877 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.916 2.287 1.875 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 O LIG 1 2.218 2.055 3.103 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 1.282 1.856 2.878 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.343 0.918 1.322 0.00 0.00 +0.055 C BRANCH 38 39 ATOM 39 C LIG 1 4.140 0.966 0.004 0.00 0.00 +0.081 C BRANCH 39 40 ATOM 40 N LIG 1 4.205 -0.366 -0.581 0.00 0.00 -0.278 N ATOM 41 H LIG 1 4.943 -1.010 -0.323 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 3.124 -0.942 -1.184 0.00 0.00 +0.401 C ATOM 43 O LIG 1 2.059 -0.381 -1.402 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 3.408 -2.233 -1.462 0.00 0.00 -0.446 OA BRANCH 44 45 ATOM 45 C LIG 1 2.313 -2.951 -2.031 0.00 0.00 +0.269 C BRANCH 45 46 ATOM 46 C LIG 1 2.743 -4.387 -2.187 0.00 0.00 -0.010 A ATOM 47 C LIG 1 3.269 -4.842 -3.405 0.00 0.00 +0.007 A ATOM 48 C LIG 1 3.695 -6.164 -3.542 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.610 -7.041 -2.459 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.096 -6.599 -1.242 0.00 0.00 +0.000 A ATOM 51 C LIG 1 2.664 -5.277 -1.105 0.00 0.00 +0.007 A ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 53 ATOM 52 C LIG 1 6.471 0.911 1.123 0.00 0.00 +0.009 C ATOM 53 C LIG 1 5.542 1.617 0.133 0.00 0.00 +0.003 C ATOM 54 C LIG 1 6.228 1.728 -1.233 0.00 0.00 +0.009 C ENDBRANCH 39 53 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 55 ATOM 55 C LIG 1 1.489 4.431 1.525 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 2.251 5.729 1.175 0.00 0.00 -0.009 C ATOM 57 C LIG 1 1.491 6.943 1.740 0.00 0.00 +0.003 C ATOM 58 C LIG 1 2.204 8.258 1.435 0.00 0.00 +0.000 C ATOM 59 C LIG 1 3.645 8.242 1.931 0.00 0.00 +0.000 C ATOM 60 C LIG 1 4.413 7.046 1.380 0.00 0.00 +0.000 C ATOM 61 C LIG 1 3.703 5.727 1.680 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 34 55 ENDBRANCH 1 34 TORSDOF 22