REMARK Name = BDB048917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.269 -1.712 -1.734 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.613 -1.898 -0.988 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 2.577 -1.426 -1.396 0.00 0.00 +0.234 C ATOM 4 O LIG 1 3.479 -1.297 -2.221 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.834 -1.356 0.122 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.953 -0.446 0.344 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.821 -0.684 -0.127 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.737 0.876 0.652 0.00 0.00 +0.234 C ATOM 9 O LIG 1 2.621 1.312 0.945 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.987 1.779 0.619 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 4.515 3.156 0.716 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.524 3.313 0.867 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 5.245 4.210 0.270 0.00 0.00 +0.401 C ATOM 14 O LIG 1 6.405 4.144 -0.106 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 4.480 5.323 0.304 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 5.098 6.511 -0.205 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 4.791 6.660 -1.673 0.00 0.00 -0.010 A ATOM 18 C LIG 1 3.506 7.028 -2.098 0.00 0.00 +0.007 A ATOM 19 C LIG 1 3.215 7.139 -3.458 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.202 6.881 -4.407 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.482 6.508 -3.997 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.773 6.393 -2.636 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 5.956 1.446 1.766 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 6.858 0.268 1.472 0.00 0.00 -0.045 A ATOM 25 C LIG 1 7.854 0.368 0.489 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.672 -0.723 0.198 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.510 -1.922 0.888 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.533 -2.028 1.877 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.712 -0.938 2.169 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 3.128 -2.781 0.616 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.422 -2.944 2.093 0.00 0.00 -0.045 A ATOM 32 C LIG 1 2.814 -2.154 3.079 0.00 0.00 +0.004 A ATOM 33 C LIG 1 3.101 -2.359 4.432 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.985 -3.365 4.817 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.581 -4.170 3.850 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.296 -3.966 2.499 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 0.856 -1.981 -3.120 0.00 0.00 +0.102 C BRANCH 37 38 ATOM 38 C LIG 1 -0.546 -1.369 -3.391 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 -0.781 -1.289 -4.800 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -1.623 -0.796 -4.911 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -1.692 -2.134 -2.721 0.00 0.00 +0.129 C BRANCH 41 44 ATOM 42 N LIG 1 -3.778 -1.529 -1.651 0.00 0.00 -0.304 N ATOM 43 H LIG 1 -3.487 -2.135 -0.888 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -2.950 -1.289 -2.715 0.00 0.00 +0.216 C ATOM 45 O LIG 1 -3.212 -0.490 -3.609 0.00 0.00 -0.276 OA BRANCH 42 46 ATOM 46 C LIG 1 -4.988 -0.750 -1.406 0.00 0.00 +0.156 C ATOM 47 C LIG 1 -6.191 -1.390 -2.084 0.00 0.00 +0.038 C BRANCH 46 50 ATOM 48 N LIG 1 -6.106 0.268 0.535 0.00 0.00 -0.308 N ATOM 49 H LIG 1 -6.712 0.673 -0.166 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -5.184 -0.673 0.119 0.00 0.00 +0.233 C ATOM 51 O LIG 1 -4.537 -1.384 0.890 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 -6.566 0.318 1.923 0.00 0.00 +0.102 C BRANCH 52 53 ATOM 53 C LIG 1 -7.969 -0.356 2.046 0.00 0.00 +0.145 C BRANCH 53 54 ATOM 54 O LIG 1 -8.027 -1.533 1.222 0.00 0.00 -0.389 OA ATOM 55 H LIG 1 -8.882 -1.974 1.381 0.00 0.00 +0.210 HD ENDBRANCH 53 54 BRANCH 53 56 ATOM 56 C LIG 1 -8.280 -0.755 3.490 0.00 0.00 +0.153 C BRANCH 56 57 ATOM 57 C LIG 1 -9.746 -0.554 3.750 0.00 0.00 +0.309 C ATOM 58 O LIG 1 -10.219 0.445 4.272 0.00 0.00 -0.251 OA BRANCH 57 60 ATOM 59 C LIG 1 -11.870 -1.491 3.474 0.00 0.00 +0.280 C ATOM 60 O LIG 1 -10.460 -1.613 3.276 0.00 0.00 -0.468 OA ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 52 53 BRANCH 52 61 ATOM 61 C LIG 1 -6.624 1.779 2.419 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -5.263 2.393 2.812 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -4.320 2.596 1.626 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -5.500 3.740 3.508 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 52 61 ENDBRANCH 48 52 ENDBRANCH 46 50 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 37 38 BRANCH 37 65 ATOM 65 C LIG 1 0.994 -3.498 -3.384 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 0.713 -3.986 -4.817 0.00 0.00 -0.015 C ATOM 67 C LIG 1 1.675 -3.376 -5.838 0.00 0.00 +0.007 C ATOM 68 C LIG 1 0.813 -5.515 -4.871 0.00 0.00 +0.007 C ENDBRANCH 65 66 ENDBRANCH 37 65 ENDBRANCH 1 37 TORSDOF 28