REMARK Name = BDB043703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.331 -0.394 -0.997 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.099 -0.092 -0.676 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.863 0.889 -0.500 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.077 -1.001 -0.795 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.250 -2.219 -0.736 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.482 -0.480 -0.394 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.652 -0.868 1.088 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.044 -1.417 1.472 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.123 -1.681 2.992 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.858 -3.140 3.343 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.880 -4.073 2.691 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.428 -3.543 1.365 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.409 -2.667 0.646 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.469 0.610 -0.909 0.00 0.00 +0.146 C BRANCH 14 19 ATOM 15 C LIG 1 -2.673 4.840 1.219 0.00 0.00 +0.132 C ATOM 16 N LIG 1 -3.755 3.978 0.780 0.00 0.00 -0.304 N ATOM 17 C LIG 1 -3.467 2.747 0.189 0.00 0.00 +0.221 C ATOM 18 O LIG 1 -2.317 2.400 -0.081 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -4.698 1.860 -0.030 0.00 0.00 +0.105 C ATOM 20 C LIG 1 -5.806 2.746 -0.626 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -6.173 3.908 0.299 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -5.082 4.225 1.319 0.00 0.00 +0.107 C ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -4.129 1.004 -2.248 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -3.314 0.525 -2.494 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.286 -1.521 -0.975 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.822 -2.409 -0.769 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.514 -1.495 -0.369 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.901 -2.516 0.204 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.400 -0.245 -0.501 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 4.325 -0.226 0.619 0.00 0.00 -0.269 N ATOM 31 H LIG 1 4.587 -1.110 1.043 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.067 0.862 0.944 0.00 0.00 +0.401 C ATOM 33 O LIG 1 4.978 1.947 0.391 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 5.914 0.534 1.942 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 6.908 1.479 2.414 0.00 0.00 +0.107 C ATOM 36 C LIG 1 6.265 2.754 2.974 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.630 0.751 3.558 0.00 0.00 +0.055 C ATOM 38 C LIG 1 7.924 1.790 1.308 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 4.090 -0.200 -1.881 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 5.198 -1.210 -2.092 0.00 0.00 -0.045 A ATOM 41 C LIG 1 4.912 -2.523 -2.489 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.942 -3.447 -2.674 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.268 -3.069 -2.467 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.564 -1.767 -2.073 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.536 -0.840 -1.889 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.406 0.461 -2.273 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.044 -0.258 -3.531 0.00 0.00 +0.038 A ATOM 48 N LIG 1 0.541 -1.490 -3.883 0.00 0.00 -0.348 N ATOM 49 H LIG 1 1.179 -2.057 -3.339 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -0.028 -1.844 -5.071 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.836 -0.908 -5.515 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.795 0.084 -4.571 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16