REMARK Name = BDB043841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.176 0.105 -1.598 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.370 0.445 -0.735 0.00 0.00 -0.270 N ATOM 3 C LIG 1 1.994 -0.563 0.022 0.00 0.00 +0.216 A ATOM 4 C LIG 1 3.106 -1.230 -0.351 0.00 0.00 +0.084 A ATOM 5 N LIG 1 3.777 -0.878 -1.505 0.00 0.00 -0.320 N ATOM 6 H LIG 1 3.822 -1.585 -2.229 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 4.005 0.408 -1.906 0.00 0.00 +0.270 A ATOM 8 O LIG 1 4.131 0.782 -3.065 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 4.591 1.483 -0.882 0.00 0.00 +0.096 A ATOM 10 C LIG 1 3.837 2.324 -0.153 0.00 0.00 +0.033 A ATOM 11 C LIG 1 2.526 2.487 0.053 0.00 0.00 +0.067 A ATOM 12 C LIG 1 1.440 1.760 -0.260 0.00 0.00 +0.196 A BRANCH 12 13 ATOM 13 O LIG 1 0.196 2.339 -0.033 0.00 0.00 -0.493 OA ATOM 14 H LIG 1 0.326 3.241 0.306 0.00 0.00 +0.294 HD ENDBRANCH 12 13 BRANCH 9 15 ATOM 15 N LIG 1 6.004 1.546 -0.879 0.00 0.00 -0.292 N ATOM 16 H LIG 1 6.404 0.805 -1.451 0.00 0.00 +0.151 HD BRANCH 15 17 ATOM 17 C LIG 1 6.880 1.952 0.184 0.00 0.00 +0.346 C BRANCH 17 18 ATOM 18 O LIG 1 7.022 3.337 0.038 0.00 0.00 -0.352 OA ATOM 19 H LIG 1 6.358 3.508 -0.650 0.00 0.00 +0.214 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 O LIG 1 6.326 1.567 1.422 0.00 0.00 -0.330 OA BRANCH 20 21 ATOM 21 C LIG 1 7.115 1.717 2.603 0.00 0.00 +0.066 C ATOM 22 C LIG 1 6.234 1.140 3.722 0.00 0.00 +0.041 C ATOM 23 C LIG 1 7.402 3.189 2.924 0.00 0.00 +0.041 C ATOM 24 C LIG 1 8.419 0.912 2.540 0.00 0.00 +0.041 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 9 15 BRANCH 3 25 ATOM 25 O LIG 1 1.366 -0.915 1.199 0.00 0.00 -0.492 OA ATOM 26 H LIG 1 0.426 -0.665 1.085 0.00 0.00 +0.294 HD ENDBRANCH 3 25 BRANCH 4 27 ATOM 27 C LIG 1 3.679 -2.401 0.419 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 C LIG 1 3.889 -3.652 -0.407 0.00 0.00 -0.041 A ATOM 29 C LIG 1 5.113 -3.886 -1.054 0.00 0.00 +0.004 A ATOM 30 C LIG 1 5.304 -5.037 -1.819 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.273 -5.967 -1.946 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.046 -5.733 -1.326 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.854 -4.583 -0.559 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 4 27 ENDBRANCH 1 2 BRANCH 1 36 ATOM 34 N LIG 1 -2.183 0.682 -1.146 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.051 1.417 -1.833 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -1.100 -0.068 -0.743 0.00 0.00 +0.237 C ATOM 37 O LIG 1 -1.152 -0.809 0.239 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -3.421 0.758 -0.361 0.00 0.00 +0.163 C BRANCH 38 41 ATOM 39 N LIG 1 -5.657 1.783 -0.645 0.00 0.00 -0.314 N ATOM 40 H LIG 1 -5.873 1.363 0.249 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -4.397 1.634 -1.180 0.00 0.00 +0.234 C ATOM 42 O LIG 1 -4.058 2.170 -2.238 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -6.673 2.611 -1.266 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 -7.447 1.846 -2.337 0.00 0.00 +0.022 C BRANCH 44 46 ATOM 45 C LIG 1 -9.670 3.053 -2.029 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -8.550 2.688 -3.005 0.00 0.00 -0.016 C ATOM 47 C LIG 1 -9.135 1.928 -4.198 0.00 0.00 +0.007 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 48 ATOM 48 C LIG 1 -3.205 1.377 1.035 0.00 0.00 +0.069 C BRANCH 48 49 ATOM 49 C LIG 1 -3.855 0.642 2.184 0.00 0.00 -0.020 A ATOM 50 C LIG 1 -3.420 0.721 3.553 0.00 0.00 +0.003 A ATOM 51 C LIG 1 -4.270 -0.079 4.316 0.00 0.00 +0.047 A ATOM 52 C LIG 1 -4.129 -0.233 5.701 0.00 0.00 +0.026 A ATOM 53 C LIG 1 -3.084 0.450 6.326 0.00 0.00 +0.002 A ATOM 54 C LIG 1 -2.218 1.259 5.594 0.00 0.00 +0.001 A ATOM 55 N LIG 1 -5.181 -0.634 3.453 0.00 0.00 -0.360 N ATOM 56 H LIG 1 -5.912 -1.275 3.729 0.00 0.00 +0.165 HD ATOM 57 C LIG 1 -2.373 1.401 4.211 0.00 0.00 +0.010 A ATOM 58 C LIG 1 -4.948 -0.203 2.171 0.00 0.00 +0.087 A ENDBRANCH 48 49 ENDBRANCH 38 48 ENDBRANCH 34 38 ENDBRANCH 1 36 BRANCH 1 59 ATOM 59 C LIG 1 0.409 -1.039 -2.601 0.00 0.00 +0.035 C BRANCH 59 60 ATOM 60 C LIG 1 0.192 -2.475 -2.106 0.00 0.00 +0.004 C BRANCH 60 61 ATOM 61 C LIG 1 -1.232 -2.984 -2.369 0.00 0.00 +0.015 C BRANCH 61 62 ATOM 62 C LIG 1 -1.492 -4.374 -1.787 0.00 0.00 +0.077 C BRANCH 62 63 ATOM 63 N LIG 1 -0.661 -5.399 -2.408 0.00 0.00 -0.330 NA ATOM 64 H LIG 1 -0.969 -6.316 -2.089 0.00 0.00 +0.118 HD ATOM 65 H LIG 1 -0.800 -5.387 -3.417 0.00 0.00 +0.118 HD ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 23