REMARK Name = BDB044486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.594 -2.914 -1.366 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.490 -1.932 -1.119 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.274 -3.801 -0.755 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.083 -5.014 -0.773 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.389 -3.131 0.077 0.00 0.00 +0.166 C BRANCH 5 6 ATOM 6 N LIG 1 -1.984 -1.993 -0.668 0.00 0.00 -0.291 N ATOM 7 C LIG 1 -1.799 -0.707 -0.171 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -0.941 -0.472 0.687 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -2.893 -2.305 -1.764 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 -2.624 0.452 -0.773 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -2.923 1.373 0.322 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.155 1.681 0.908 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -4.113 1.322 0.981 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.099 0.716 0.598 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.009 2.049 2.115 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.151 2.203 2.997 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -4.629 3.057 4.165 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -6.288 2.964 2.303 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.620 0.854 3.555 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -1.787 1.134 -1.869 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -2.632 1.776 -2.946 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.441 2.885 -2.663 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.226 3.464 -3.660 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.204 2.948 -4.955 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.401 1.849 -5.249 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.617 1.268 -4.252 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.408 -4.183 0.562 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -3.418 -3.676 1.565 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -3.011 -3.170 2.808 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.956 -2.759 3.750 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.316 -2.853 3.466 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.732 -3.355 2.235 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.789 -3.770 1.290 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.844 -3.360 -1.983 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.883 -3.806 -0.901 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 4.133 -4.184 -1.479 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 3.962 -4.923 -2.093 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.105 -2.846 0.271 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 2.786 -0.461 0.576 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.451 -0.721 1.497 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.478 -1.435 -0.127 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.327 -1.151 -0.966 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 3.166 0.947 0.416 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 4.444 1.103 1.281 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.601 1.297 0.544 0.00 0.00 -0.308 N ATOM 46 H LIG 1 5.550 0.955 -0.414 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.443 0.923 2.500 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.901 1.135 1.175 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 7.405 2.286 2.016 0.00 0.00 +0.058 A ATOM 50 N LIG 1 8.479 2.012 2.806 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 8.967 3.010 3.578 0.00 0.00 +0.111 A ATOM 52 C LIG 1 8.448 4.295 3.593 0.00 0.00 +0.020 A ATOM 53 C LIG 1 7.374 4.575 2.759 0.00 0.00 +0.003 A ATOM 54 C LIG 1 6.847 3.562 1.956 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 1.976 1.869 0.778 0.00 0.00 +0.015 C ATOM 56 C LIG 1 1.764 2.103 2.276 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 3.255 4.035 0.151 0.00 0.00 +0.004 C ATOM 58 C LIG 1 1.992 3.204 0.005 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 2.370 -2.314 -2.986 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 1.720 -2.311 -4.388 0.00 0.00 -0.015 C ATOM 61 C LIG 1 0.220 -2.031 -4.359 0.00 0.00 +0.007 C ATOM 62 C LIG 1 2.009 -3.598 -5.167 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23