REMARK Name = BDB047729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.348 0.499 -0.564 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.761 0.426 -1.018 0.00 0.00 -0.301 N ATOM 3 H LIG 1 2.507 0.507 -1.999 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.790 0.305 -0.058 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.048 0.056 1.119 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.180 0.201 -0.731 0.00 0.00 +0.186 C BRANCH 6 7 ATOM 7 C LIG 1 5.012 0.849 -1.841 0.00 0.00 +0.328 C ATOM 8 O LIG 1 4.542 1.306 -2.878 0.00 0.00 -0.249 OA BRANCH 7 9 ATOM 9 O LIG 1 6.333 0.862 -1.506 0.00 0.00 -0.464 OA BRANCH 9 11 ATOM 10 C LIG 1 7.299 2.955 -2.249 0.00 0.00 +0.048 C ATOM 11 C LIG 1 7.216 1.456 -2.469 0.00 0.00 +0.229 C ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 4.533 -1.286 -0.548 0.00 0.00 +0.069 C BRANCH 12 13 ATOM 13 C LIG 1 4.130 -2.173 -1.706 0.00 0.00 -0.045 A ATOM 14 C LIG 1 2.891 -2.830 -1.694 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.501 -3.628 -2.770 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.346 -3.780 -3.867 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.582 -3.138 -3.887 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.975 -2.339 -2.812 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -0.579 0.136 0.495 0.00 0.00 -0.297 N ATOM 20 H LIG 1 -0.188 -0.090 1.411 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -1.873 -0.264 0.242 0.00 0.00 +0.285 C ATOM 22 O LIG 1 -2.396 -0.268 -0.862 0.00 0.00 -0.267 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.630 -0.735 1.491 0.00 0.00 +0.250 C ATOM 24 O LIG 1 -1.958 -1.355 2.317 0.00 0.00 -0.282 OA BRANCH 23 25 ATOM 25 C LIG 1 -4.043 -0.410 1.687 0.00 0.00 +0.060 A ATOM 26 C LIG 1 -4.766 0.731 1.186 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -6.083 0.620 1.633 0.00 0.00 +0.048 A ATOM 28 C LIG 1 -7.075 1.564 1.341 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -6.714 2.669 0.569 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.410 2.820 0.108 0.00 0.00 +0.001 A ATOM 31 N LIG 1 -6.164 -0.537 2.364 0.00 0.00 -0.354 N ATOM 32 H LIG 1 -7.003 -0.870 2.818 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -4.432 1.865 0.411 0.00 0.00 +0.011 A ATOM 34 C LIG 1 -4.947 -1.173 2.423 0.00 0.00 +0.059 A BRANCH 34 35 ATOM 35 C LIG 1 -4.808 -2.434 3.146 0.00 0.00 -0.001 A ATOM 36 C LIG 1 -5.495 -3.574 2.709 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -5.389 -4.777 3.412 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.598 -4.847 4.557 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.911 -3.717 4.999 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.018 -2.514 4.297 0.00 0.00 +0.010 A ENDBRANCH 34 35 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 0.098 1.913 -1.120 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 0.529 3.101 -0.230 0.00 0.00 -0.015 C ATOM 43 C LIG 1 0.305 4.412 -0.993 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -0.207 3.162 1.107 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 13