REMARK Name = BDB050037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.584 1.582 -2.387 0.00 0.00 -0.359 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.474 1.834 -3.474 0.00 0.00 +0.196 C BRANCH 2 6 ATOM 3 C LIG 1 -5.540 0.990 -0.956 0.00 0.00 +0.253 C ATOM 4 C LIG 1 -4.860 2.310 -0.580 0.00 0.00 +0.195 C ATOM 5 C LIG 1 -5.013 3.109 -1.863 0.00 0.00 +0.178 C ATOM 6 C LIG 1 -4.902 2.050 -2.957 0.00 0.00 +0.178 C ATOM 7 O LIG 1 -5.391 0.813 -2.388 0.00 0.00 -0.346 OA BRANCH 3 12 ATOM 8 C LIG 1 -4.681 -2.344 2.443 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -4.499 -1.679 1.218 0.00 0.00 +0.147 A ATOM 10 N LIG 1 -3.599 -1.856 0.185 0.00 0.00 -0.231 NA ATOM 11 C LIG 1 -3.935 -0.945 -0.705 0.00 0.00 +0.203 A ATOM 12 N LIG 1 -4.969 -0.156 -0.275 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -5.358 -0.625 0.950 0.00 0.00 +0.167 A ATOM 14 N LIG 1 -6.347 -0.165 1.732 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -6.416 -0.866 2.882 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -5.649 -1.905 3.279 0.00 0.00 -0.219 NA BRANCH 8 17 ATOM 17 N LIG 1 -3.900 -3.418 2.851 0.00 0.00 -0.341 N ATOM 18 H LIG 1 -3.002 -3.463 2.383 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -3.915 -3.534 3.856 0.00 0.00 +0.144 HD ENDBRANCH 8 17 ENDBRANCH 3 12 BRANCH 4 20 ATOM 20 O LIG 1 -5.472 2.991 0.514 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 -6.268 3.425 0.141 0.00 0.00 +0.210 HD ENDBRANCH 4 20 BRANCH 5 22 ATOM 22 O LIG 1 -6.337 3.682 -1.857 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 -6.436 4.208 -2.672 0.00 0.00 +0.210 HD ENDBRANCH 5 22 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.276 1.290 -2.841 0.00 0.00 +0.267 C BRANCH 24 25 ATOM 25 N LIG 1 -0.518 0.986 -1.672 0.00 0.00 -0.293 N ATOM 26 H LIG 1 -1.032 0.681 -0.857 0.00 0.00 +0.151 HD ATOM 27 C LIG 1 0.827 0.729 -1.766 0.00 0.00 +0.215 C ATOM 28 O LIG 1 1.459 0.845 -2.812 0.00 0.00 -0.276 OA BRANCH 27 29 ATOM 29 C LIG 1 1.449 0.301 -0.456 0.00 0.00 +0.105 C BRANCH 29 30 ATOM 30 C LIG 1 2.937 0.020 -0.623 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 3.590 -0.389 0.684 0.00 0.00 +0.218 C ATOM 32 N LIG 1 4.941 -0.648 0.510 0.00 0.00 -0.285 N ATOM 33 H LIG 1 5.294 -0.537 -0.432 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 2.957 -0.463 1.731 0.00 0.00 -0.275 OA BRANCH 32 35 ATOM 35 C LIG 1 5.874 -1.043 1.492 0.00 0.00 +0.039 A ATOM 36 C LIG 1 7.195 -1.259 1.119 0.00 0.00 +0.003 A ATOM 37 C LIG 1 7.859 -1.149 -0.216 0.00 0.00 +0.142 C ATOM 38 N LIG 1 9.226 -1.501 0.069 0.00 0.00 -0.307 N ATOM 39 H LIG 1 9.983 -1.537 -0.601 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 9.438 -1.801 1.396 0.00 0.00 +0.245 C ATOM 41 O LIG 1 10.486 -2.127 1.914 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 8.145 -1.649 2.071 0.00 0.00 +0.043 A ATOM 43 C LIG 1 7.845 -1.841 3.404 0.00 0.00 +0.013 A ATOM 44 C LIG 1 6.524 -1.629 3.789 0.00 0.00 +0.003 A ATOM 45 C LIG 1 5.552 -1.235 2.845 0.00 0.00 +0.023 A ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12