REMARK Name = BDB004422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.347 -0.867 -1.600 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.219 -2.179 -2.521 0.00 0.00 -0.310 N ATOM 3 H LIG 1 2.434 -1.335 -3.033 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.183 -2.164 -1.613 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.933 -3.099 -0.851 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.263 -3.176 -2.445 0.00 0.00 +0.139 C BRANCH 6 10 ATOM 7 C LIG 1 6.260 -1.721 0.291 0.00 0.00 +0.014 A ATOM 8 C LIG 1 5.277 -2.605 0.741 0.00 0.00 +0.011 A ATOM 9 C LIG 1 4.322 -3.091 -0.154 0.00 0.00 +0.006 A ATOM 10 C LIG 1 4.347 -2.709 -1.504 0.00 0.00 -0.030 A ATOM 11 C LIG 1 5.345 -1.827 -1.946 0.00 0.00 +0.006 A ATOM 12 C LIG 1 6.298 -1.334 -1.052 0.00 0.00 +0.011 A BRANCH 7 15 ATOM 13 N LIG 1 7.570 0.087 1.251 0.00 0.00 -0.285 NA ATOM 14 H LIG 1 7.028 0.605 0.553 0.00 0.00 +0.188 HD ATOM 15 C LIG 1 7.260 -1.171 1.240 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 N LIG 1 7.882 -1.977 2.140 0.00 0.00 -0.343 N ATOM 17 H LIG 1 8.355 -1.464 2.876 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 7.440 -2.837 2.433 0.00 0.00 +0.144 HD ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -0.787 -1.072 -0.704 0.00 0.00 -0.303 N ATOM 20 H LIG 1 -0.747 -1.910 -0.127 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -1.962 -0.377 -0.838 0.00 0.00 +0.232 C ATOM 22 O LIG 1 -2.110 0.528 -1.659 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.100 -0.835 0.081 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 N LIG 1 -4.368 -0.192 -0.331 0.00 0.00 -0.182 NA ATOM 25 H LIG 1 -4.272 0.796 -0.585 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 S LIG 1 -5.396 -1.012 -1.381 0.00 0.00 +0.034 S ATOM 27 O LIG 1 -5.512 -2.363 -0.871 0.00 0.00 -0.158 OA ATOM 28 O LIG 1 -6.549 -0.148 -1.521 0.00 0.00 -0.158 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.482 -1.030 -2.935 0.00 0.00 +0.220 C BRANCH 29 30 ATOM 30 C LIG 1 -5.323 -1.692 -3.997 0.00 0.00 -0.025 A ATOM 31 C LIG 1 -5.282 -3.083 -4.176 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.063 -3.693 -5.159 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.893 -2.922 -5.970 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.947 -1.541 -5.797 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.167 -0.928 -4.815 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -2.824 -0.519 1.558 0.00 0.00 +0.030 C BRANCH 36 37 ATOM 37 C LIG 1 -2.658 0.974 1.871 0.00 0.00 +0.007 C BRANCH 37 38 ATOM 38 C LIG 1 -2.516 1.205 3.379 0.00 0.00 +0.035 C BRANCH 38 39 ATOM 39 C LIG 1 -2.392 2.670 3.715 0.00 0.00 -0.047 A ATOM 40 C LIG 1 -3.515 3.507 3.674 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -3.397 4.867 3.969 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.156 5.403 4.306 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.033 4.579 4.351 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -1.151 3.219 4.060 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 45 ATOM 45 C LIG 1 1.185 0.361 -1.205 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 1.799 0.268 0.202 0.00 0.00 +0.006 C BRANCH 46 47 ATOM 47 C LIG 1 2.926 1.299 0.440 0.00 0.00 -0.009 C ATOM 48 C LIG 1 2.454 2.760 0.367 0.00 0.00 +0.018 C ATOM 49 C LIG 1 1.626 3.162 1.588 0.00 0.00 +0.081 C ATOM 50 N LIG 1 2.356 2.931 2.837 0.00 0.00 -0.316 NA ATOM 51 H LIG 1 3.196 3.511 2.838 0.00 0.00 +0.122 HD ATOM 52 C LIG 1 2.751 1.529 2.973 0.00 0.00 +0.081 C ATOM 53 C LIG 1 3.610 1.062 1.798 0.00 0.00 +0.018 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18