REMARK Name = BDB043747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.372 -0.788 0.519 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.698 0.522 0.912 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.930 -0.273 1.511 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.419 0.539 0.409 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.104 1.562 -0.041 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.520 1.719 1.036 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.209 2.355 2.412 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.936 3.674 2.749 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.740 4.753 1.674 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.402 6.074 2.062 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.932 6.566 3.426 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.130 5.503 4.501 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.454 4.189 4.118 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.016 1.370 0.853 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 4.413 0.266 1.670 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 3.841 -0.498 1.451 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.481 1.167 -0.585 0.00 0.00 +0.160 C BRANCH 17 18 ATOM 18 P LIG 1 3.680 -0.049 -1.607 0.00 0.00 +0.336 P ATOM 19 O LIG 1 2.255 0.221 -1.981 0.00 0.00 -0.258 OA BRANCH 18 20 ATOM 20 O LIG 1 3.911 -1.472 -0.885 0.00 0.00 -0.305 OA BRANCH 20 21 ATOM 21 C LIG 1 5.163 -2.139 -0.964 0.00 0.00 +0.122 C ATOM 22 C LIG 1 5.088 -3.178 -2.078 0.00 0.00 +0.038 C ATOM 23 C LIG 1 5.438 -2.823 0.368 0.00 0.00 +0.038 C ENDBRANCH 20 21 ENDBRANCH 18 20 BRANCH 18 24 ATOM 24 O LIG 1 4.639 -0.127 -2.909 0.00 0.00 -0.305 OA BRANCH 24 26 ATOM 25 C LIG 1 3.832 0.204 -5.130 0.00 0.00 +0.038 C ATOM 26 C LIG 1 4.479 0.860 -3.920 0.00 0.00 +0.122 C ATOM 27 C LIG 1 5.855 1.415 -4.259 0.00 0.00 +0.038 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -1.520 -0.637 -0.383 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.505 0.191 -0.974 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.676 -1.361 -0.218 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.770 -2.270 0.607 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.833 -0.962 -1.154 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -4.877 -1.969 -1.038 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -4.908 -2.529 -0.195 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -5.842 -2.165 -1.967 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -5.944 -1.535 -3.007 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.660 -3.155 -1.548 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -7.787 -3.579 -2.355 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -8.434 -4.718 -1.553 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -7.331 -4.135 -3.709 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -8.812 -2.450 -2.514 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -4.338 0.471 -0.893 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -4.970 0.683 0.465 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -6.352 0.524 0.633 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -6.938 0.698 1.889 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.148 1.030 2.989 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -4.773 1.200 2.831 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -4.186 1.030 1.576 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 0.449 -2.043 0.188 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 1.167 -2.585 1.384 0.00 0.00 +0.061 A ATOM 51 N LIG 1 2.230 -1.907 1.952 0.00 0.00 -0.241 NA ATOM 52 C LIG 1 2.603 -2.641 2.977 0.00 0.00 +0.196 A ATOM 53 N LIG 1 1.828 -3.759 3.104 0.00 0.00 -0.351 N ATOM 54 H LIG 1 1.920 -4.470 3.816 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 0.903 -3.733 2.098 0.00 0.00 +0.107 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21