REMARK Name = BDB044718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 -2.306 -0.863 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.099 -1.599 -0.653 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.210 -0.593 -0.535 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.390 -3.505 -0.629 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.069 -2.122 0.062 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.145 -0.992 0.173 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 1.450 0.240 0.424 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 1.808 0.661 1.234 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.200 -1.292 1.254 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 4.432 -0.352 1.375 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 4.106 0.900 2.190 0.00 0.00 +0.216 C ATOM 12 N LIG 1 5.183 1.478 2.817 0.00 0.00 -0.314 N ATOM 13 H LIG 1 6.080 1.010 2.805 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 2.974 1.367 2.267 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 5.028 2.635 3.689 0.00 0.00 +0.123 C BRANCH 15 16 ATOM 16 C LIG 1 4.824 3.951 2.922 0.00 0.00 +0.122 C BRANCH 16 17 ATOM 17 N LIG 1 5.926 4.215 2.005 0.00 0.00 -0.322 N ATOM 18 H LIG 1 5.817 3.720 1.125 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 7.204 4.615 2.323 0.00 0.00 +0.165 C ATOM 20 N LIG 1 8.260 4.511 1.586 0.00 0.00 -0.151 NA BRANCH 20 21 ATOM 21 C LIG 1 8.138 3.950 0.382 0.00 0.00 +0.207 C ATOM 22 N LIG 1 7.992 3.436 -0.646 0.00 0.00 -0.169 NA ENDBRANCH 20 21 BRANCH 19 23 ATOM 23 S LIG 1 7.425 5.375 3.908 0.00 0.00 -0.093 S ATOM 24 C LIG 1 9.220 5.563 3.983 0.00 0.00 +0.093 C ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 25 ATOM 25 C LIG 1 5.150 -0.064 0.029 0.00 0.00 -0.005 C ATOM 26 C LIG 1 4.662 1.195 -0.694 0.00 0.00 +0.008 C ATOM 27 C LIG 1 6.672 0.023 0.204 0.00 0.00 +0.008 C ENDBRANCH 10 25 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 1.597 -3.468 -0.501 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 1.758 -3.602 -2.038 0.00 0.00 -0.009 C ATOM 30 C LIG 1 1.938 -5.088 -2.432 0.00 0.00 +0.003 C ATOM 31 C LIG 1 3.405 -5.483 -2.551 0.00 0.00 +0.000 C ATOM 32 C LIG 1 4.121 -4.678 -3.635 0.00 0.00 +0.000 C ATOM 33 C LIG 1 3.498 -3.303 -3.875 0.00 0.00 +0.000 C ATOM 34 C LIG 1 2.898 -2.730 -2.595 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 -2.432 -1.464 -1.431 0.00 0.00 +0.205 C BRANCH 35 36 ATOM 36 O LIG 1 -2.895 -0.461 -0.518 0.00 0.00 -0.355 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.515 -1.024 0.646 0.00 0.00 +0.209 C BRANCH 37 38 ATOM 38 C LIG 1 -4.966 -1.552 0.474 0.00 0.00 +0.245 C ATOM 39 N LIG 1 -5.960 -0.713 -0.025 0.00 0.00 -0.299 N ATOM 40 C LIG 1 -5.693 0.526 -0.750 0.00 0.00 +0.110 C ATOM 41 C LIG 1 -6.959 1.320 -1.063 0.00 0.00 +0.050 C ATOM 42 C LIG 1 -7.948 1.221 0.093 0.00 0.00 +0.124 C ATOM 43 C LIG 1 -8.355 -0.240 0.334 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -7.313 -1.242 -0.159 0.00 0.00 +0.110 C ATOM 45 O LIG 1 -5.230 -2.698 0.853 0.00 0.00 -0.273 OA BRANCH 42 46 ATOM 46 O LIG 1 -9.079 2.033 -0.226 0.00 0.00 -0.351 OA BRANCH 46 47 ATOM 47 C LIG 1 -9.925 2.279 0.892 0.00 0.00 +0.322 C BRANCH 47 48 ATOM 48 O LIG 1 -11.010 3.128 0.534 0.00 0.00 -0.357 OA ATOM 49 C LIG 1 -10.569 4.438 0.203 0.00 0.00 +0.196 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 -3.497 -0.000 1.798 0.00 0.00 +0.076 C BRANCH 50 51 ATOM 51 C LIG 1 -2.224 -0.046 2.617 0.00 0.00 -0.044 A ATOM 52 C LIG 1 -1.303 1.006 2.559 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -0.148 0.976 3.341 0.00 0.00 +0.000 A ATOM 54 C LIG 1 0.108 -0.111 4.174 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -0.797 -1.168 4.233 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -1.961 -1.133 3.464 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 57 ATOM 57 C LIG 1 -1.966 -0.796 -2.741 0.00 0.00 +0.041 C BRANCH 57 58 ATOM 58 C LIG 1 -3.099 -0.108 -3.505 0.00 0.00 +0.003 C BRANCH 58 60 ATOM 59 C LIG 1 -1.605 1.379 -4.943 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -2.699 0.322 -4.919 0.00 0.00 -0.003 C ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 35 57 ENDBRANCH 1 35 TORSDOF 27