REMARK Name = BDB043361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.053 0.299 -1.306 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.611 -0.253 -1.381 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -0.198 0.044 -0.304 0.00 0.00 -0.309 N ATOM 4 H LIG 1 0.139 0.726 0.360 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.198 -0.892 -2.348 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.608 -0.366 -0.239 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.023 -0.607 1.228 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.427 0.607 2.098 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.871 0.097 3.484 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.273 1.234 4.418 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.156 2.259 4.560 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.721 2.790 3.201 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.322 1.663 2.248 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.544 0.572 -1.073 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -1.937 0.902 -2.332 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.440 0.112 -2.636 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.937 -0.061 -1.341 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.698 -0.220 -0.147 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.969 0.662 0.160 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.794 0.625 -2.428 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.588 1.893 -2.049 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.410 2.353 -3.260 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.718 3.048 -1.562 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 2.672 0.008 0.011 0.00 0.00 -0.293 NA ATOM 25 H LIG 1 2.086 0.365 0.769 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 2.881 -1.454 0.234 0.00 0.00 +0.168 C BRANCH 26 27 ATOM 27 C LIG 1 2.224 -1.840 1.573 0.00 0.00 +0.325 C ATOM 28 O LIG 1 1.665 -1.036 2.311 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 2.324 -3.179 1.784 0.00 0.00 -0.458 OA BRANCH 29 30 ATOM 30 C LIG 1 1.801 -3.786 2.994 0.00 0.00 +0.105 C ATOM 31 C LIG 1 2.100 -5.285 2.837 0.00 0.00 +0.055 C ATOM 32 C LIG 1 0.285 -3.597 3.109 0.00 0.00 +0.055 C ATOM 33 C LIG 1 2.538 -3.264 4.232 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 4.385 -1.775 0.290 0.00 0.00 +0.065 C BRANCH 34 35 ATOM 35 C LIG 1 5.063 -1.683 -1.058 0.00 0.00 -0.045 A ATOM 36 C LIG 1 5.728 -0.510 -1.441 0.00 0.00 +0.004 A ATOM 37 C LIG 1 6.326 -0.413 -2.698 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.265 -1.488 -3.583 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.605 -2.658 -3.213 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.005 -2.757 -1.957 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 41 ATOM 41 C LIG 1 2.072 1.824 -1.512 0.00 0.00 +0.031 C BRANCH 41 43 ATOM 42 C LIG 1 1.543 3.823 -2.941 0.00 0.00 +0.007 C ATOM 43 C LIG 1 1.582 2.293 -2.898 0.00 0.00 -0.015 C ATOM 44 C LIG 1 2.460 1.768 -4.036 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 19