REMARK Name = BDB044458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.355 -0.201 -0.355 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.471 -1.152 -0.706 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.876 0.386 -0.508 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.094 1.573 -0.264 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.981 -0.551 -1.051 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.247 0.175 -0.879 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.246 1.113 -1.265 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.009 -0.005 0.260 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.819 -0.921 1.059 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.090 1.074 0.471 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.155 0.500 1.286 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.911 0.167 2.209 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.164 -0.209 0.710 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.402 -0.246 -0.487 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.836 -0.869 1.683 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.960 -1.724 1.356 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.439 -2.278 2.706 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.526 -2.901 0.474 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.105 -0.925 0.721 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.442 2.291 1.150 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.275 3.545 1.023 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.059 4.429 -0.046 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.835 5.582 -0.177 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.828 5.865 0.761 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.052 4.990 1.823 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.281 3.835 1.954 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 -0.870 -2.532 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -0.849 -2.048 -2.753 0.00 0.00 +0.061 A ATOM 29 N LIG 1 0.453 -2.057 -2.295 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 0.951 -3.213 -2.672 0.00 0.00 +0.196 A ATOM 31 N LIG 1 0.030 -3.957 -3.352 0.00 0.00 -0.351 N ATOM 32 H LIG 1 0.179 -4.881 -3.735 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -1.126 -3.230 -3.406 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.567 0.539 -0.003 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.892 0.343 1.496 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 1.836 -1.103 2.053 0.00 0.00 -0.009 C ATOM 37 C LIG 1 1.885 -1.097 3.601 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.287 -1.342 4.145 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.846 -2.693 3.694 0.00 0.00 +0.000 C ATOM 40 C LIG 1 3.263 -3.181 2.370 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.914 -2.019 1.449 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 2.706 0.230 -1.020 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 2.158 0.309 -2.340 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 1.507 -0.422 -2.418 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.881 1.218 -0.907 0.00 0.00 +0.077 C BRANCH 45 46 ATOM 46 C LIG 1 5.072 0.995 -1.875 0.00 0.00 +0.144 C BRANCH 46 49 ATOM 47 N LIG 1 6.656 0.043 -0.258 0.00 0.00 -0.313 N ATOM 48 H LIG 1 6.169 -0.796 -0.561 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 6.387 1.148 -1.049 0.00 0.00 +0.245 C ATOM 50 O LIG 1 7.099 2.147 -1.073 0.00 0.00 -0.273 OA BRANCH 47 51 ATOM 51 C LIG 1 7.915 -0.096 0.442 0.00 0.00 +0.107 C BRANCH 51 53 ATOM 52 C LIG 1 7.360 -2.381 1.416 0.00 0.00 +0.009 C ATOM 53 C LIG 1 7.813 -0.951 1.712 0.00 0.00 -0.000 C ATOM 54 C LIG 1 6.900 -0.297 2.749 0.00 0.00 +0.009 C ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 55 ATOM 55 O LIG 1 5.097 -0.368 -2.350 0.00 0.00 -0.379 OA ATOM 56 H LIG 1 5.643 -0.369 -3.157 0.00 0.00 +0.211 HD ENDBRANCH 46 55 BRANCH 46 57 ATOM 57 C LIG 1 5.150 1.990 -3.066 0.00 0.00 +0.047 C BRANCH 57 58 ATOM 58 C LIG 1 4.077 1.858 -4.167 0.00 0.00 -0.014 C ATOM 59 C LIG 1 2.941 2.866 -3.970 0.00 0.00 +0.007 C ATOM 60 C LIG 1 4.699 2.089 -5.549 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 23