REMARK Name = BDB044400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.177 -2.293 -0.436 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.493 -0.973 0.136 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.258 -0.169 -0.430 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.546 -0.802 1.022 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.163 -1.740 1.523 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.838 0.672 1.375 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.227 0.820 1.798 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.470 0.355 2.667 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.226 1.037 0.873 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.985 1.194 -0.325 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.652 1.114 1.464 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.521 1.762 0.492 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.583 1.323 -0.420 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.608 3.120 0.427 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.245 3.887 1.306 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.141 3.466 -0.765 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.312 4.860 -1.124 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -5.969 5.597 -1.163 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.893 4.828 -2.547 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.319 5.552 -0.197 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.190 -0.250 1.925 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.457 -1.255 0.828 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.495 -2.217 0.494 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.744 -3.144 -0.519 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.954 -3.122 -1.208 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.923 -2.175 -0.880 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.678 -1.250 0.135 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -0.834 1.210 2.412 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -1.079 0.754 3.833 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -1.784 1.576 4.728 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -2.045 1.146 6.030 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.604 -0.107 6.452 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -0.901 -0.930 5.572 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.640 -0.502 4.269 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 -0.929 -2.446 -1.784 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -0.958 -3.870 -2.384 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -2.337 -4.158 -2.988 0.00 0.00 +0.007 C ATOM 38 C LIG 1 0.090 -4.064 -3.485 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 39 ATOM 39 C LIG 1 1.361 -2.499 -0.467 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 1.649 -3.881 -0.684 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 2.618 -3.985 -0.577 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 2.085 -1.621 -1.496 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 4.298 -0.846 -2.107 0.00 0.00 -0.304 N ATOM 44 H LIG 1 3.845 0.020 -2.371 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 3.586 -1.785 -1.400 0.00 0.00 +0.216 C ATOM 46 O LIG 1 4.124 -2.697 -0.780 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 5.768 -0.875 -2.164 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 6.305 -0.180 -0.888 0.00 0.00 +0.234 C ATOM 49 N LIG 1 6.072 -0.894 0.266 0.00 0.00 -0.302 N ATOM 50 H LIG 1 5.684 -1.838 0.185 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 6.859 0.916 -0.894 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 6.579 -0.498 1.575 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 C LIG 1 7.251 -1.729 2.200 0.00 0.00 +0.231 C ATOM 54 O LIG 1 6.960 -2.888 1.913 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 8.184 -1.475 3.166 0.00 0.00 -0.328 N ATOM 56 H LIG 1 8.678 -2.294 3.501 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 8.722 -0.619 3.127 0.00 0.00 +0.145 HD ENDBRANCH 52 53 BRANCH 52 58 ATOM 58 C LIG 1 5.454 -0.012 2.504 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C LIG 1 5.154 1.462 2.326 0.00 0.00 -0.045 A ATOM 60 C LIG 1 4.231 1.895 1.364 0.00 0.00 +0.004 A ATOM 61 C LIG 1 3.999 3.257 1.173 0.00 0.00 +0.000 A ATOM 62 C LIG 1 4.682 4.198 1.943 0.00 0.00 +0.000 A ATOM 63 C LIG 1 5.600 3.778 2.905 0.00 0.00 +0.000 A ATOM 64 C LIG 1 5.836 2.416 3.096 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 52 58 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 65 ATOM 65 C LIG 1 6.239 -0.201 -3.465 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 66 C LIG 1 8.770 -0.413 -3.091 0.00 0.00 +0.007 C ATOM 67 C LIG 1 7.595 -0.675 -4.031 0.00 0.00 -0.015 C ATOM 68 C LIG 1 7.562 -2.147 -4.451 0.00 0.00 +0.007 C ENDBRANCH 65 67 ENDBRANCH 47 65 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 25