REMARK Name = BDB043891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.838 2.731 1.036 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.370 2.598 1.896 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.332 2.019 -0.036 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.658 1.731 -1.024 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.832 1.697 0.086 0.00 0.00 +0.231 C BRANCH 5 6 ATOM 6 O LIG 1 -3.086 1.287 1.433 0.00 0.00 -0.380 OA ATOM 7 H LIG 1 -3.705 0.524 1.401 0.00 0.00 +0.211 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.226 0.652 -0.997 0.00 0.00 +0.182 C BRANCH 8 9 ATOM 9 O LIG 1 -3.038 1.208 -2.296 0.00 0.00 -0.386 OA ATOM 10 H LIG 1 -2.071 1.370 -2.388 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -4.683 0.156 -0.806 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 O LIG 1 -4.714 -0.524 0.473 0.00 0.00 -0.387 OA ATOM 13 H LIG 1 -4.558 -1.480 0.305 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -5.220 -0.780 -1.938 0.00 0.00 +0.111 C BRANCH 14 15 ATOM 15 N LIG 1 -6.433 -1.493 -1.504 0.00 0.00 -0.275 N ATOM 16 H LIG 1 -7.324 -1.013 -1.528 0.00 0.00 +0.152 HD ATOM 17 C LIG 1 -6.408 -2.601 -0.718 0.00 0.00 +0.401 C ATOM 18 O LIG 1 -5.379 -3.156 -0.364 0.00 0.00 -0.226 OA BRANCH 17 19 ATOM 19 O LIG 1 -7.672 -2.936 -0.384 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.934 -4.064 0.492 0.00 0.00 +0.107 C ATOM 21 C LIG 1 -7.346 -3.824 1.887 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -7.441 -5.378 -0.123 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -9.466 -4.120 0.609 0.00 0.00 +0.055 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 24 ATOM 24 C LIG 1 -5.475 -0.124 -3.317 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -6.541 0.950 -3.346 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -7.877 0.621 -3.617 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -8.862 1.608 -3.636 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.522 2.937 -3.388 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.197 3.280 -3.128 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.211 2.293 -3.114 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 5 8 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 0.593 3.010 1.179 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 0.783 4.282 2.031 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 0.288 5.582 1.357 0.00 0.00 -0.015 C ATOM 34 C LIG 1 1.158 5.982 0.163 0.00 0.00 +0.007 C ATOM 35 C LIG 1 0.274 6.722 2.380 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 1.312 1.770 1.780 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 0.996 1.675 3.176 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 1.426 0.854 3.497 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 2.830 1.845 1.583 0.00 0.00 +0.129 C BRANCH 39 42 ATOM 40 N LIG 1 4.712 0.334 1.399 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.152 1.080 0.865 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.494 0.545 1.992 0.00 0.00 +0.216 C ATOM 43 O LIG 1 3.016 -0.208 2.837 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 5.569 -0.788 1.764 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 C LIG 1 7.046 -0.344 1.668 0.00 0.00 +0.234 C ATOM 46 N LIG 1 7.961 -1.260 2.138 0.00 0.00 -0.310 N ATOM 47 H LIG 1 7.660 -2.201 2.348 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.366 0.764 1.238 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 9.385 -1.029 2.051 0.00 0.00 +0.139 C BRANCH 49 50 ATOM 50 C LIG 1 9.952 -1.638 0.796 0.00 0.00 -0.030 A ATOM 51 C LIG 1 10.305 -2.994 0.753 0.00 0.00 +0.005 A ATOM 52 C LIG 1 10.808 -3.559 -0.422 0.00 0.00 +0.000 A ATOM 53 C LIG 1 10.952 -2.778 -1.567 0.00 0.00 +0.000 A ATOM 54 C LIG 1 10.593 -1.431 -1.539 0.00 0.00 +0.000 A ATOM 55 C LIG 1 10.090 -0.866 -0.367 0.00 0.00 +0.005 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 5.221 -2.066 0.981 0.00 0.00 +0.034 C BRANCH 56 58 ATOM 57 C LIG 1 6.495 -1.685 -1.216 0.00 0.00 +0.007 C ATOM 58 C LIG 1 5.144 -1.957 -0.559 0.00 0.00 -0.015 C ATOM 59 C LIG 1 4.570 -3.262 -1.129 0.00 0.00 +0.007 C ENDBRANCH 56 58 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 25