REMARK Name = BDB044340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.310 -0.779 -0.935 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.037 -1.495 -0.851 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.065 -1.154 -1.803 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.875 -1.335 -0.126 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.775 -1.625 1.066 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.309 -1.835 -0.212 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.866 -0.615 0.576 0.00 0.00 +0.152 C BRANCH 7 8 ATOM 8 O LIG 1 5.046 -1.015 1.290 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 5.538 -0.196 1.518 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.172 0.589 -0.341 0.00 0.00 +0.137 C BRANCH 10 12 ATOM 11 C LIG 1 5.035 2.232 1.286 0.00 0.00 +0.213 C ATOM 12 N LIG 1 4.078 1.856 0.369 0.00 0.00 -0.313 N ATOM 13 H LIG 1 3.138 2.239 0.462 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 6.028 1.544 1.513 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 4.706 3.524 2.008 0.00 0.00 +0.098 C BRANCH 15 17 ATOM 16 C LIG 1 7.002 4.598 2.021 0.00 0.00 +0.008 C ATOM 17 C LIG 1 5.860 4.046 2.878 0.00 0.00 -0.008 C ATOM 18 C LIG 1 5.356 5.136 3.826 0.00 0.00 +0.008 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 4.321 -2.372 -1.253 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 4.119 -3.857 -1.651 0.00 0.00 -0.009 C ATOM 21 C LIG 1 5.299 -4.349 -2.524 0.00 0.00 +0.003 C ATOM 22 C LIG 1 4.979 -4.478 -4.017 0.00 0.00 +0.000 C ATOM 23 C LIG 1 3.981 -3.432 -4.488 0.00 0.00 +0.000 C ATOM 24 C LIG 1 2.659 -3.510 -3.724 0.00 0.00 +0.000 C ATOM 25 C LIG 1 2.788 -4.167 -2.348 0.00 0.00 +0.003 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 -1.521 -0.976 -0.141 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -1.378 -1.059 0.863 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.781 -0.847 -0.668 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -2.977 -0.663 -1.869 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.920 -0.991 0.356 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 -5.117 -0.399 -0.226 0.00 0.00 -0.269 N ATOM 32 H LIG 1 -5.452 -0.771 -1.105 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -5.396 0.924 -0.065 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -4.848 1.665 0.738 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.354 1.276 -0.951 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.840 2.642 -1.008 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -5.726 3.616 -1.408 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -7.509 3.051 0.310 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -7.905 2.633 -2.115 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -4.105 -2.478 0.689 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -5.053 -2.709 1.843 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -6.391 -3.050 1.611 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -7.262 -3.265 2.680 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.806 -3.132 3.989 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.480 -2.779 4.232 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.607 -2.568 3.165 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -0.077 0.682 -1.356 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 -0.103 1.654 -0.223 0.00 0.00 +0.061 A ATOM 49 N LIG 1 1.043 2.005 0.462 0.00 0.00 -0.241 NA ATOM 50 C LIG 1 0.638 2.841 1.394 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.705 3.078 1.318 0.00 0.00 -0.351 N ATOM 52 H LIG 1 -1.241 3.687 1.923 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -1.191 2.335 0.282 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19