REMARK Name = BDB043893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.242 -1.244 0.328 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.072 -1.248 -0.672 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.330 -0.576 0.839 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.688 -0.681 2.011 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.036 0.357 -0.159 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.328 0.706 0.426 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.335 0.910 1.419 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.495 0.721 -0.302 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.539 0.438 -1.500 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.748 1.129 0.498 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.852 1.312 -0.433 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.791 0.863 -1.340 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.963 2.031 -0.143 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.161 2.601 0.918 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.801 1.997 -1.203 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.074 2.689 -1.159 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.982 2.120 -0.064 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.880 4.203 -1.015 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.720 2.406 -2.525 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.071 0.138 1.633 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.314 -1.288 1.187 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.583 -1.691 0.748 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.804 -3.003 0.327 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.761 -3.927 0.341 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.495 -3.539 0.777 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.271 -2.227 1.200 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 -1.152 1.586 -0.409 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -1.758 2.574 -1.343 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -2.150 3.814 -0.890 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -2.688 4.413 -1.927 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -2.648 3.620 -3.038 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -3.017 3.855 -3.949 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -2.036 2.448 -2.688 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.492 -2.255 1.082 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.928 -2.401 0.519 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.860 -2.523 -0.911 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 2.776 -2.725 -1.202 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.780 -1.175 0.875 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 5.060 -0.388 0.933 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.714 0.314 1.585 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 4.227 -1.375 0.477 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.603 -2.313 -0.220 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 6.500 -0.368 0.681 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 7.144 0.471 1.806 0.00 0.00 +0.234 C ATOM 45 N LIG 1 8.518 0.478 1.807 0.00 0.00 -0.310 N ATOM 46 H LIG 1 9.029 -0.049 1.112 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.465 1.083 2.631 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 9.291 1.222 2.775 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 10.357 2.028 2.082 0.00 0.00 -0.030 A ATOM 50 C LIG 1 11.689 1.593 2.056 0.00 0.00 +0.005 A ATOM 51 C LIG 1 12.663 2.343 1.393 0.00 0.00 +0.000 A ATOM 52 C LIG 1 12.314 3.528 0.746 0.00 0.00 +0.000 A ATOM 53 C LIG 1 10.992 3.966 0.760 0.00 0.00 +0.000 A ATOM 54 C LIG 1 10.017 3.219 1.423 0.00 0.00 +0.005 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 6.816 0.226 -0.707 0.00 0.00 +0.034 C BRANCH 55 57 ATOM 56 C LIG 1 7.347 -0.178 -3.132 0.00 0.00 +0.007 C ATOM 57 C LIG 1 7.291 -0.815 -1.741 0.00 0.00 -0.015 C ATOM 58 C LIG 1 8.665 -1.395 -1.394 0.00 0.00 +0.007 C ENDBRANCH 55 57 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 -0.281 -3.593 1.174 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 -0.444 -4.456 -0.095 0.00 0.00 -0.015 C ATOM 61 C LIG 1 -1.058 -5.808 0.293 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -1.318 -3.805 -1.168 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23