REMARK Name = BDB044519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.108 1.430 -0.162 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.893 0.586 0.754 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.787 0.758 1.746 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.028 -0.083 0.338 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.386 -0.114 -0.837 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.762 -0.851 1.454 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -5.186 -0.924 1.138 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.416 -1.410 0.277 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.066 0.024 1.611 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.729 0.896 2.414 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.516 -0.116 1.106 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -8.377 0.662 1.993 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -7.940 1.437 2.483 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -9.712 0.400 2.143 0.00 0.00 +0.211 C ATOM 15 O LIG 1 -10.287 -0.522 1.574 0.00 0.00 -0.276 OA ATOM 16 C LIG 1 -10.413 1.339 3.083 0.00 0.00 +0.109 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -7.678 0.257 -0.379 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -7.370 1.701 -0.712 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -8.342 2.698 -0.548 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -8.051 4.030 -0.850 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.787 4.380 -1.323 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.816 3.397 -1.497 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.109 2.065 -1.199 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 -3.126 -2.236 1.681 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 -3.440 -3.269 0.619 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -4.486 -4.184 0.810 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -4.804 -5.116 -0.179 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.083 -5.141 -1.371 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.040 -4.239 -1.571 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.716 -3.311 -0.579 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -0.283 0.559 -1.163 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 0.441 1.316 -2.128 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -0.199 1.861 -2.617 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 0.604 -0.540 -0.572 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 2.363 -1.205 0.929 0.00 0.00 -0.304 N ATOM 36 H LIG 1 2.245 -2.100 0.466 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 1.788 -0.125 0.277 0.00 0.00 +0.216 C ATOM 38 O LIG 1 2.212 1.016 0.400 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 3.644 -1.040 1.608 0.00 0.00 +0.156 C ATOM 40 C LIG 1 3.748 -1.995 2.789 0.00 0.00 +0.038 C BRANCH 39 43 ATOM 41 N LIG 1 6.007 -0.835 0.948 0.00 0.00 -0.308 N ATOM 42 H LIG 1 6.120 -0.396 1.853 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.770 -1.338 0.600 0.00 0.00 +0.233 C ATOM 44 O LIG 1 4.600 -2.030 -0.406 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 7.201 -1.085 0.133 0.00 0.00 +0.102 C BRANCH 45 46 ATOM 46 C LIG 1 7.800 -2.490 0.461 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 O LIG 1 6.804 -3.523 0.405 0.00 0.00 -0.389 OA ATOM 48 H LIG 1 6.111 -3.242 -0.233 0.00 0.00 +0.210 HD ENDBRANCH 46 47 BRANCH 46 49 ATOM 49 C LIG 1 8.983 -2.920 -0.406 0.00 0.00 +0.153 C BRANCH 49 50 ATOM 50 C LIG 1 8.724 -2.700 -1.873 0.00 0.00 +0.309 C ATOM 51 O LIG 1 9.075 -1.696 -2.477 0.00 0.00 -0.251 OA BRANCH 50 53 ATOM 52 C LIG 1 7.681 -3.561 -3.784 0.00 0.00 +0.280 C ATOM 53 O LIG 1 8.019 -3.731 -2.407 0.00 0.00 -0.468 OA ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 45 46 BRANCH 45 54 ATOM 54 C LIG 1 8.229 0.044 0.345 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 7.718 1.461 0.005 0.00 0.00 -0.015 C ATOM 56 C LIG 1 7.267 1.591 -1.451 0.00 0.00 +0.007 C ATOM 57 C LIG 1 8.816 2.488 0.295 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 45 54 ENDBRANCH 41 45 ENDBRANCH 39 43 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 -0.375 2.504 0.668 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 0.380 3.607 -0.099 0.00 0.00 -0.015 C ATOM 60 C LIG 1 -0.552 4.444 -0.978 0.00 0.00 +0.007 C ATOM 61 C LIG 1 1.104 4.521 0.896 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 25