REMARK Name = BDB043295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.633 2.070 -0.491 0.00 0.00 -0.292 N ATOM 2 H LIG 1 -2.305 1.938 -1.230 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.859 1.464 0.722 0.00 0.00 +0.218 C ATOM 4 O LIG 1 -0.924 1.194 1.480 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.282 2.217 -0.940 0.00 0.00 +0.226 C BRANCH 5 8 ATOM 6 N LIG 1 1.505 0.499 -1.078 0.00 0.00 -0.307 N ATOM 7 H LIG 1 1.794 0.924 -0.201 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 0.227 0.845 -1.486 0.00 0.00 +0.248 C ATOM 9 O LIG 1 -0.458 0.163 -2.250 0.00 0.00 -0.272 OA BRANCH 6 10 ATOM 10 C LIG 1 2.071 -0.825 -1.395 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 C LIG 1 3.281 -1.127 -0.461 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 3.534 -2.533 -0.431 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 4.162 -2.684 0.307 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 4.560 -0.379 -0.854 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 6.671 0.386 0.041 0.00 0.00 -0.315 N ATOM 16 H LIG 1 6.809 0.752 -0.893 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 5.601 -0.462 0.242 0.00 0.00 +0.216 C ATOM 18 O LIG 1 5.507 -1.224 1.200 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 7.816 0.358 0.932 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 8.700 1.607 0.783 0.00 0.00 +0.003 C ATOM 21 C LIG 1 7.922 2.874 1.160 0.00 0.00 +0.009 C BRANCH 20 23 ATOM 22 C LIG 1 10.935 0.424 1.213 0.00 0.00 +0.004 C ATOM 23 C LIG 1 9.971 1.518 1.651 0.00 0.00 +0.001 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 2.390 -0.922 -2.911 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 2.816 -2.308 -3.434 0.00 0.00 -0.015 C ATOM 26 C LIG 1 3.167 -2.212 -4.924 0.00 0.00 +0.007 C ATOM 27 C LIG 1 1.734 -3.368 -3.219 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 28 ATOM 28 N LIG 1 -0.368 3.166 -2.041 0.00 0.00 -0.305 NA ATOM 29 H LIG 1 0.577 3.346 -2.379 0.00 0.00 +0.120 HD ATOM 30 H LIG 1 -0.837 2.699 -2.819 0.00 0.00 +0.120 HD ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 3 31 ATOM 31 C LIG 1 -3.317 1.204 1.127 0.00 0.00 +0.084 C BRANCH 31 32 ATOM 32 C LIG 1 -4.366 1.400 0.012 0.00 0.00 +0.048 C BRANCH 32 33 ATOM 33 C LIG 1 -5.811 1.391 0.481 0.00 0.00 -0.039 A ATOM 34 C LIG 1 -6.399 2.479 1.190 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -7.745 2.359 1.628 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -8.351 3.407 2.341 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -7.655 4.582 2.621 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.345 4.725 2.187 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -8.473 1.195 1.348 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -7.901 0.153 0.628 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.728 3.690 1.479 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -6.585 0.254 0.193 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 -3.440 -0.139 1.901 0.00 0.00 +0.048 C BRANCH 43 44 ATOM 44 C LIG 1 -3.524 -1.427 1.088 0.00 0.00 -0.039 A ATOM 45 C LIG 1 -4.536 -2.416 1.312 0.00 0.00 -0.015 A ATOM 46 C LIG 1 -4.567 -3.564 0.475 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -5.562 -4.542 0.638 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -6.529 -4.427 1.632 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -6.508 -3.330 2.478 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -3.599 -3.734 -0.522 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -2.582 -2.805 -0.690 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -5.528 -2.345 2.321 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -2.540 -1.671 0.114 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 3 31 TORSDOF 18