REMARK Name = BDB043616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.950 2.003 -0.940 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.923 1.728 0.186 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.368 1.507 -0.265 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.417 1.307 -1.265 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.268 1.607 1.360 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.429 0.915 0.567 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.646 1.640 1.929 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 1.706 3.180 1.954 0.00 0.00 -0.015 C ATOM 9 C LIG 1 2.700 3.807 0.984 0.00 0.00 +0.007 C ATOM 10 C LIG 1 2.013 3.646 3.380 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 2.758 0.727 -0.241 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 3.856 0.343 0.591 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 4.169 1.143 1.051 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 2.665 -0.267 -1.407 0.00 0.00 +0.129 C BRANCH 14 15 ATOM 15 C LIG 1 2.290 -1.674 -0.993 0.00 0.00 +0.218 C ATOM 16 N LIG 1 3.279 -2.608 -0.768 0.00 0.00 -0.297 N ATOM 17 C LIG 1 4.731 -2.373 -0.762 0.00 0.00 +0.139 C ATOM 18 C LIG 1 5.359 -2.994 0.503 0.00 0.00 +0.137 C ATOM 19 O LIG 1 5.050 -4.402 0.561 0.00 0.00 -0.373 OA ATOM 20 C LIG 1 3.632 -4.617 0.637 0.00 0.00 +0.179 C ATOM 21 C LIG 1 2.914 -4.018 -0.575 0.00 0.00 +0.136 C ATOM 22 O LIG 1 1.096 -1.958 -0.865 0.00 0.00 -0.276 OA BRANCH 18 23 ATOM 23 C LIG 1 6.881 -2.829 0.512 0.00 0.00 +0.048 C BRANCH 23 24 ATOM 24 C LIG 1 7.551 -3.369 1.780 0.00 0.00 +0.080 C BRANCH 24 25 ATOM 25 N LIG 1 7.263 -2.562 2.964 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 7.489 -1.583 2.784 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 6.269 -2.604 3.176 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -2.703 0.751 -1.004 0.00 0.00 -0.304 N ATOM 29 H LIG 1 -3.209 0.497 -0.157 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -2.313 -0.271 -1.847 0.00 0.00 +0.217 C ATOM 31 O LIG 1 -1.468 -0.122 -2.719 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.973 -1.598 -1.499 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 -2.107 -2.212 -0.375 0.00 0.00 +0.109 C BRANCH 33 34 ATOM 34 C LIG 1 -2.899 -2.479 0.891 0.00 0.00 +0.216 C ATOM 35 N LIG 1 -2.180 -2.591 2.067 0.00 0.00 -0.297 N ATOM 36 C LIG 1 -2.897 -2.762 3.332 0.00 0.00 +0.136 C ATOM 37 C LIG 1 -2.118 -2.124 4.489 0.00 0.00 +0.179 C ATOM 38 O LIG 1 -0.798 -2.661 4.661 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -0.223 -3.194 3.458 0.00 0.00 +0.179 C ATOM 40 C LIG 1 -0.719 -2.507 2.183 0.00 0.00 +0.136 C ATOM 41 O LIG 1 -4.122 -2.606 0.865 0.00 0.00 -0.276 OA ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -3.085 -2.549 -2.707 0.00 0.00 +0.049 C BRANCH 42 43 ATOM 43 C LIG 1 -4.197 -2.299 -3.727 0.00 0.00 -0.039 A ATOM 44 C LIG 1 -4.545 -3.312 -4.678 0.00 0.00 -0.015 A ATOM 45 C LIG 1 -5.596 -3.064 -5.602 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -5.971 -4.046 -6.535 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -5.323 -5.279 -6.578 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.289 -5.544 -5.691 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -6.264 -1.837 -5.589 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -5.907 -0.846 -4.682 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -3.905 -4.573 -4.759 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -4.886 -1.074 -3.764 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 53 ATOM 53 C LIG 1 -2.911 3.158 -0.627 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -2.385 4.533 -1.048 0.00 0.00 +0.004 C BRANCH 54 55 ATOM 55 C LIG 1 -1.269 5.112 -0.178 0.00 0.00 +0.019 C BRANCH 55 56 ATOM 56 C LIG 1 -1.743 5.476 1.228 0.00 0.00 +0.103 C BRANCH 56 57 ATOM 57 N LIG 1 -0.686 6.106 2.015 0.00 0.00 -0.327 N ATOM 58 H LIG 1 -0.385 5.572 2.820 0.00 0.00 +0.148 HD BRANCH 57 59 ATOM 59 C LIG 1 -0.353 7.447 2.030 0.00 0.00 +0.130 C ATOM 60 S LIG 1 -1.048 8.631 1.078 0.00 0.00 -0.019 S BRANCH 59 62 ATOM 61 C LIG 1 1.285 8.950 3.220 0.00 0.00 +0.127 C ATOM 62 N LIG 1 0.648 7.673 2.955 0.00 0.00 -0.330 N ATOM 63 H LIG 1 1.161 6.860 3.265 0.00 0.00 +0.147 HD ENDBRANCH 59 62 ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 24