REMARK Name = BDB044160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.091 -0.668 -0.340 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.231 -0.187 -1.171 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.420 -0.956 -0.429 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.990 -0.693 -1.494 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.199 -1.538 0.772 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.622 -1.256 0.515 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.936 -1.596 -0.389 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.173 -0.056 0.928 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.641 0.663 1.773 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.489 0.323 0.221 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.128 1.378 0.995 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.559 2.122 1.378 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.447 1.376 1.313 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.230 0.478 1.047 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.736 2.525 1.968 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.099 2.821 2.364 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.028 2.904 1.147 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.024 4.210 3.018 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.607 1.818 3.407 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.178 0.782 -1.216 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.401 1.167 -2.015 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.264 0.183 -2.517 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.398 0.544 -3.245 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.682 1.890 -3.477 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.832 2.876 -2.981 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.696 2.517 -2.254 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.979 -3.036 1.014 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.477 -3.923 -0.080 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.644 -4.646 0.013 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -4.288 -4.658 0.794 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.781 -5.359 -1.143 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.781 -5.141 -1.962 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.969 -4.244 -1.320 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.924 -1.150 0.601 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.586 -2.447 0.082 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 2.654 -2.349 -1.034 0.00 0.00 -0.009 C ATOM 37 C LIG 1 3.295 -3.742 -1.214 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.316 -3.781 -2.344 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.706 -3.306 -3.656 0.00 0.00 +0.000 C ATOM 40 C LIG 1 3.110 -1.913 -3.510 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.095 -1.836 -2.368 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 1.920 -0.009 0.962 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 O LIG 1 1.158 1.054 1.553 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 1.785 1.682 1.956 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.002 -0.461 1.952 0.00 0.00 +0.104 C BRANCH 45 46 ATOM 46 S LIG 1 4.080 0.866 2.632 0.00 0.00 -0.136 S BRANCH 46 47 ATOM 47 C LIG 1 4.944 1.567 1.165 0.00 0.00 +0.131 C BRANCH 47 48 ATOM 48 N LIG 1 5.348 0.482 0.300 0.00 0.00 -0.304 N ATOM 49 H LIG 1 5.445 -0.410 0.765 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 6.277 0.695 -0.702 0.00 0.00 +0.214 C ATOM 51 O LIG 1 6.681 1.806 -1.026 0.00 0.00 -0.276 OA BRANCH 50 52 ATOM 52 C LIG 1 6.703 -0.577 -1.410 0.00 0.00 +0.100 C BRANCH 52 53 ATOM 53 C LIG 1 8.148 -0.511 -1.904 0.00 0.00 +0.044 C BRANCH 53 54 ATOM 54 C LIG 1 9.140 -0.719 -0.785 0.00 0.00 -0.047 A ATOM 55 C LIG 1 9.582 -2.010 -0.461 0.00 0.00 +0.003 A ATOM 56 C LIG 1 10.483 -2.207 0.587 0.00 0.00 +0.000 A ATOM 57 C LIG 1 10.945 -1.118 1.324 0.00 0.00 +0.000 A ATOM 58 C LIG 1 10.507 0.169 1.014 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.609 0.368 -0.036 0.00 0.00 +0.003 A ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 47 48 BRANCH 47 60 ATOM 60 C LIG 1 4.142 2.683 0.459 0.00 0.00 +0.036 C BRANCH 60 62 ATOM 61 C LIG 1 2.899 4.870 0.519 0.00 0.00 +0.007 C ATOM 62 C LIG 1 3.763 3.900 1.332 0.00 0.00 -0.015 C ATOM 63 C LIG 1 4.993 4.636 1.864 0.00 0.00 +0.007 C ENDBRANCH 60 62 ENDBRANCH 47 60 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 24