REMARK Name = BDB048918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.408 0.147 -0.221 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.029 0.748 0.469 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.611 -0.449 0.096 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.360 -0.932 -0.750 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.919 -0.502 1.605 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.364 -0.660 1.782 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.738 -1.493 1.332 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.174 0.456 1.700 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.730 1.606 1.702 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.682 0.160 1.688 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.297 1.190 0.861 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.979 2.144 0.987 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.770 0.914 -0.384 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.968 -0.207 -0.824 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.967 2.079 -1.040 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.495 2.084 -2.391 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.552 3.570 -2.781 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -6.560 1.363 -3.369 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.915 1.512 -2.429 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.184 0.197 3.138 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -7.624 -0.238 3.279 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.957 -1.599 3.291 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.289 -1.999 3.406 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.298 -1.044 3.512 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.978 0.312 3.501 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.648 0.714 3.381 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 -1.102 -1.598 2.309 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -1.475 -3.018 1.944 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -0.884 -3.647 0.839 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -1.241 -4.950 0.494 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.191 -5.638 1.245 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.788 -5.023 2.344 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.430 -3.720 2.695 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.054 0.457 -1.612 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.492 0.544 -1.700 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.952 1.572 -0.800 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 2.809 1.263 -0.424 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.998 0.831 -3.113 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.279 1.528 -2.711 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.800 2.246 -2.172 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.472 0.512 -3.179 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.897 -0.575 -3.555 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.631 1.209 -2.269 0.00 0.00 +0.156 C ATOM 44 C LIG 1 6.543 2.418 -2.414 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 45 N LIG 1 6.663 0.158 -0.290 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.486 0.079 -0.884 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 5.536 0.774 -0.788 0.00 0.00 +0.233 C ATOM 48 O LIG 1 4.537 0.991 -0.100 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 6.796 -0.219 1.117 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 7.212 1.011 1.981 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 7.515 0.661 3.327 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 6.684 0.403 3.763 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 8.328 1.903 1.433 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 9.590 1.180 1.049 0.00 0.00 +0.309 C ATOM 55 O LIG 1 10.515 0.929 1.808 0.00 0.00 -0.251 OA BRANCH 54 57 ATOM 56 C LIG 1 10.744 0.194 -0.733 0.00 0.00 +0.280 C ATOM 57 O LIG 1 9.560 0.855 -0.279 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 7.663 -1.492 1.231 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 7.496 -2.268 2.559 0.00 0.00 -0.015 C ATOM 60 C LIG 1 6.911 -3.661 2.307 0.00 0.00 +0.007 C ATOM 61 C LIG 1 8.838 -2.400 3.280 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 -0.781 1.756 -2.043 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 -1.282 1.768 -3.503 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -1.741 3.180 -3.881 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -2.434 0.783 -3.717 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 27