REMARK Name = BDB027122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.647 1.430 0.318 0.00 0.00 +0.044 A ATOM 2 C LIG 1 0.475 0.547 0.523 0.00 0.00 +0.010 A ATOM 3 C LIG 1 1.548 1.335 0.963 0.00 0.00 +0.048 A ATOM 4 C LIG 1 2.817 0.819 1.275 0.00 0.00 +0.039 A ATOM 5 C LIG 1 3.028 -0.557 1.123 0.00 0.00 +0.039 A ATOM 6 C LIG 1 1.983 -1.372 0.686 0.00 0.00 +0.014 A ATOM 7 N LIG 1 1.112 2.636 1.013 0.00 0.00 -0.360 N ATOM 8 H LIG 1 1.682 3.424 1.290 0.00 0.00 +0.165 HD ATOM 9 C LIG 1 0.721 -0.837 0.383 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -0.191 2.705 0.624 0.00 0.00 +0.095 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.340 -1.204 1.428 0.00 0.00 +0.244 C ATOM 12 N LIG 1 5.443 -0.376 1.511 0.00 0.00 -0.310 N ATOM 13 H LIG 1 5.374 0.523 1.035 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.411 -2.422 1.564 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 C LIG 1 6.785 -0.934 1.558 0.00 0.00 +0.123 C BRANCH 15 16 ATOM 16 C LIG 1 7.386 -1.072 0.151 0.00 0.00 +0.126 C BRANCH 16 17 ATOM 17 N LIG 1 7.952 0.175 -0.362 0.00 0.00 -0.300 N ATOM 18 C LIG 1 7.229 1.344 -0.561 0.00 0.00 +0.216 C ATOM 19 O LIG 1 6.023 1.490 -0.430 0.00 0.00 -0.276 OA ATOM 20 C LIG 1 8.208 2.451 -0.869 0.00 0.00 +0.097 C ATOM 21 C LIG 1 9.506 1.703 -1.146 0.00 0.00 +0.028 C ATOM 22 C LIG 1 9.369 0.435 -0.328 0.00 0.00 +0.108 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 -2.041 1.208 -0.115 0.00 0.00 +0.186 C ATOM 24 O LIG 1 -2.773 2.186 -0.323 0.00 0.00 -0.290 OA BRANCH 23 25 ATOM 25 C LIG 1 -2.620 -0.228 -0.241 0.00 0.00 +0.156 C BRANCH 25 26 ATOM 26 C LIG 1 -3.068 -0.746 1.120 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -2.642 -2.003 1.576 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -3.057 -2.490 2.817 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.912 -1.733 3.614 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.356 -0.490 3.171 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.941 0.000 1.932 0.00 0.00 +0.005 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 N LIG 1 -3.724 -0.207 -1.237 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -4.426 0.464 -0.916 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.333 -1.512 -1.489 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 -5.425 -1.421 -2.568 0.00 0.00 +0.050 C BRANCH 35 39 ATOM 36 C LIG 1 -8.893 0.799 -1.256 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -8.729 -0.536 -0.875 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -7.611 -1.256 -1.304 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.647 -0.649 -2.121 0.00 0.00 -0.046 A ATOM 40 C LIG 1 -6.816 0.690 -2.497 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.933 1.411 -2.067 0.00 0.00 +0.019 A BRANCH 36 43 ATOM 42 N LIG 1 -10.971 2.133 -0.461 0.00 0.00 -0.191 NA ATOM 43 C LIG 1 -10.040 1.538 -0.817 0.00 0.00 +0.099 C ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 12