REMARK Name = BDB020367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.743 -0.471 1.377 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.156 0.453 2.356 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.028 1.240 1.767 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -0.972 0.408 0.989 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -2.234 0.974 0.791 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -2.623 1.894 1.520 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.367 -0.596 0.102 0.00 0.00 +0.127 C ATOM 8 C LIG 1 0.782 -1.379 0.757 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 4.894 -1.802 0.748 0.00 0.00 +0.231 C ATOM 10 C LIG 1 5.269 -0.505 1.450 0.00 0.00 +0.152 C ATOM 11 C LIG 1 6.266 -0.699 2.579 0.00 0.00 +0.037 C ATOM 12 N LIG 1 3.993 -0.001 1.988 0.00 0.00 -0.230 NA ATOM 13 C LIG 1 3.096 -0.652 1.318 0.00 0.00 +0.282 C ATOM 14 O LIG 1 3.508 -1.623 0.462 0.00 0.00 -0.455 OA BRANCH 9 18 ATOM 15 C LIG 1 8.763 -4.071 -1.559 0.00 0.00 +0.044 C ATOM 16 C LIG 1 7.586 -3.142 -1.611 0.00 0.00 -0.050 A ATOM 17 C LIG 1 6.808 -2.911 -0.468 0.00 0.00 +0.010 A ATOM 18 C LIG 1 5.688 -2.064 -0.512 0.00 0.00 -0.005 A ATOM 19 C LIG 1 5.356 -1.450 -1.728 0.00 0.00 +0.007 A ATOM 20 C LIG 1 6.116 -1.687 -2.874 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.223 -2.533 -2.816 0.00 0.00 +0.003 A ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 0.498 2.412 0.902 0.00 0.00 +0.235 C ATOM 23 N LIG 1 0.936 3.502 1.629 0.00 0.00 -0.309 N ATOM 24 H LIG 1 0.626 3.602 2.588 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.546 2.381 -0.327 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 1.378 4.695 0.946 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 1.810 5.693 1.970 0.00 0.00 +0.007 A ATOM 28 S LIG 1 3.424 5.700 2.547 0.00 0.00 -0.100 S ATOM 29 C LIG 1 3.108 7.007 3.603 0.00 0.00 +0.045 A ATOM 30 C LIG 1 1.803 7.439 3.517 0.00 0.00 +0.008 A ATOM 31 C LIG 1 1.053 6.680 2.572 0.00 0.00 +0.013 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 5 32 ATOM 32 C LIG 1 -3.132 0.395 -0.339 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 N LIG 1 -3.954 1.449 -0.973 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -4.588 1.039 -1.652 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.186 2.539 -1.602 0.00 0.00 +0.054 C ATOM 36 C LIG 1 -2.360 2.103 -2.826 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -3.228 1.677 -4.009 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -4.208 2.779 -4.404 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -5.045 3.254 -3.221 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.173 3.646 -2.026 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 -4.023 -0.699 0.286 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -4.800 -1.523 -0.749 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -5.695 -2.594 -0.117 0.00 0.00 +0.017 C BRANCH 43 44 ATOM 44 C LIG 1 -4.914 -3.758 0.494 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 N LIG 1 -5.867 -4.739 1.020 0.00 0.00 -0.195 NA ATOM 46 H LIG 1 -6.604 -5.074 0.402 0.00 0.00 +0.148 HD BRANCH 45 47 ATOM 47 S LIG 1 -5.349 -5.879 2.133 0.00 0.00 +0.027 S ATOM 48 O LIG 1 -6.502 -6.699 2.430 0.00 0.00 -0.158 OA ATOM 49 O LIG 1 -4.603 -5.200 3.167 0.00 0.00 -0.158 OA ATOM 50 C LIG 1 -4.215 -6.861 1.173 0.00 0.00 +0.214 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 5 32 TORSDOF 14