REMARK Name = BDB044507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.833 -4.048 0.384 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.618 -3.253 -0.216 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -3.052 -3.989 1.026 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -3.289 -4.568 2.085 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.105 -3.089 0.351 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.933 -1.686 0.724 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.770 -1.192 1.017 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.877 -0.892 0.329 0.00 0.00 +0.235 C ATOM 9 O LIG 1 -1.896 -1.348 -0.260 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.133 0.624 0.533 0.00 0.00 +0.169 C BRANCH 10 11 ATOM 11 N LIG 1 -4.113 0.914 1.608 0.00 0.00 -0.259 N ATOM 12 C LIG 1 -5.238 1.705 1.424 0.00 0.00 +0.404 C ATOM 13 O LIG 1 -6.052 1.925 2.313 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -3.838 0.474 2.970 0.00 0.00 +0.136 C BRANCH 12 15 ATOM 15 O LIG 1 -5.337 2.185 0.160 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.497 2.956 -0.256 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.652 4.249 0.553 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.766 2.095 -0.209 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.213 3.330 -1.718 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -1.857 1.492 0.550 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -1.066 1.517 1.835 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -0.315 0.410 2.244 0.00 0.00 +0.004 A ATOM 23 C LIG 1 0.380 0.430 3.453 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.347 1.564 4.263 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.374 2.681 3.856 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.074 2.661 2.648 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 -4.215 -3.333 -1.165 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -5.353 -2.570 -1.807 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -6.683 -2.962 -1.603 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.730 -2.239 -2.176 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.459 -1.121 -2.961 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.141 -0.724 -3.171 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.092 -1.443 -2.597 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.711 -4.856 0.881 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.394 -3.945 1.482 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.241 -4.722 2.337 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.819 -4.078 2.800 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.244 -3.239 0.418 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 2.757 -1.385 0.125 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.523 -1.446 -0.862 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.144 -2.196 1.042 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.337 -2.116 2.253 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 3.672 -0.312 0.499 0.00 0.00 +0.156 C ATOM 44 C LIG 1 5.020 -0.875 0.940 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 45 N LIG 1 4.587 1.748 -0.496 0.00 0.00 -0.308 N ATOM 46 H LIG 1 5.012 1.856 0.416 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.853 0.602 -0.732 0.00 0.00 +0.233 C ATOM 48 O LIG 1 3.375 0.310 -1.827 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 5.143 2.550 -1.588 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 6.689 2.378 -1.665 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 7.000 0.971 -1.642 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 7.969 0.877 -1.632 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 7.297 2.979 -2.935 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 8.184 4.142 -2.587 0.00 0.00 +0.309 C ATOM 55 O LIG 1 7.914 5.310 -2.816 0.00 0.00 -0.251 OA BRANCH 54 57 ATOM 56 C LIG 1 10.225 4.738 -1.589 0.00 0.00 +0.280 C ATOM 57 O LIG 1 9.318 3.699 -1.973 0.00 0.00 -0.468 OA ENDBRANCH 54 57 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 BRANCH 49 58 ATOM 58 C LIG 1 4.640 4.006 -1.520 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 4.583 4.700 -0.142 0.00 0.00 -0.015 C ATOM 60 C LIG 1 3.974 6.098 -0.305 0.00 0.00 +0.007 C ATOM 61 C LIG 1 5.936 4.823 0.549 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 49 58 ENDBRANCH 45 49 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 -0.261 -5.800 -0.258 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 0.818 -6.842 0.090 0.00 0.00 -0.015 C ATOM 64 C LIG 1 1.196 -7.633 -1.168 0.00 0.00 +0.007 C ATOM 65 C LIG 1 0.364 -7.812 1.183 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 27