REMARK Name = BDB045028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.895 -1.772 0.906 0.00 0.00 +0.168 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.688 -0.722 0.093 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -3.604 -1.250 -0.806 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -3.913 -2.204 -0.660 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.550 0.489 0.245 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.559 -0.352 -1.466 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 C LIG 1 -5.688 -0.075 -0.456 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -6.402 1.076 -0.693 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -6.292 1.502 -1.611 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.952 -0.861 0.458 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -7.660 1.349 0.010 0.00 0.00 +0.168 C BRANCH 11 12 ATOM 12 C LIG 1 -8.803 0.768 -0.858 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -10.006 0.597 -0.205 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -10.126 1.060 0.699 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -8.666 0.517 -2.058 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -11.216 0.362 -0.977 0.00 0.00 +0.168 C BRANCH 16 17 ATOM 17 C LIG 1 -11.696 1.697 -1.586 0.00 0.00 +0.232 C ATOM 18 O LIG 1 -11.494 2.799 -1.082 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -12.445 1.602 -2.725 0.00 0.00 -0.328 N ATOM 20 H LIG 1 -12.658 2.485 -3.174 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -12.358 0.795 -3.332 0.00 0.00 +0.145 HD ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 -12.339 -0.287 -0.159 0.00 0.00 +0.097 C BRANCH 22 23 ATOM 23 S LIG 1 -12.776 0.599 1.377 0.00 0.00 -0.176 S ATOM 24 H LIG 1 -12.892 1.828 0.842 0.00 0.00 +0.102 HD ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 25 ATOM 25 C LIG 1 -7.838 2.858 0.191 0.00 0.00 +0.127 C BRANCH 25 26 ATOM 26 C LIG 1 -8.869 3.177 1.247 0.00 0.00 +0.213 C ATOM 27 O LIG 1 -9.492 2.329 1.876 0.00 0.00 -0.276 OA ATOM 28 N LIG 1 -9.066 4.506 1.473 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -8.746 5.223 0.833 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -9.815 4.754 2.114 0.00 0.00 +0.145 HD ENDBRANCH 25 26 ENDBRANCH 11 25 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 -5.192 -1.015 -2.691 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -5.283 -0.058 -3.858 0.00 0.00 +0.213 C ATOM 33 O LIG 1 -5.032 1.141 -3.800 0.00 0.00 -0.276 OA ATOM 34 N LIG 1 -5.696 -0.634 -5.023 0.00 0.00 -0.329 N ATOM 35 H LIG 1 -5.818 -0.027 -5.827 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -6.136 -1.546 -5.054 0.00 0.00 +0.145 HD ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 37 C LIG 1 0.375 -0.792 0.931 0.00 0.00 +0.234 C ATOM 38 N LIG 1 -0.756 -1.177 1.609 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -0.990 -0.691 2.471 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 0.517 -1.035 -0.269 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 1.491 -0.097 1.770 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 N LIG 1 2.549 0.281 0.816 0.00 0.00 -0.302 N ATOM 43 H LIG 1 2.242 0.899 0.073 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 3.611 -0.557 0.545 0.00 0.00 +0.234 C ATOM 45 O LIG 1 3.865 -1.559 1.217 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 4.481 -0.126 -0.662 0.00 0.00 +0.169 C BRANCH 46 47 ATOM 47 N LIG 1 5.682 -0.963 -0.736 0.00 0.00 -0.302 N ATOM 48 H LIG 1 5.496 -1.956 -0.804 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 6.896 -0.553 -0.235 0.00 0.00 +0.234 C ATOM 50 O LIG 1 7.102 0.596 0.159 0.00 0.00 -0.274 OA BRANCH 49 51 ATOM 51 C LIG 1 7.999 -1.646 -0.208 0.00 0.00 +0.161 C BRANCH 51 52 ATOM 52 N LIG 1 9.295 -0.966 -0.311 0.00 0.00 -0.302 N ATOM 53 H LIG 1 9.516 -0.348 0.469 0.00 0.00 +0.150 HD ATOM 54 C LIG 1 9.792 -0.586 -1.539 0.00 0.00 +0.235 C ATOM 55 O LIG 1 9.295 -0.961 -2.606 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 C LIG 1 11.060 0.295 -1.502 0.00 0.00 +0.168 C BRANCH 56 57 ATOM 57 N LIG 1 11.408 0.581 -2.901 0.00 0.00 -0.303 N ATOM 58 H LIG 1 10.764 0.221 -3.607 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 12.672 0.968 -3.270 0.00 0.00 +0.211 C ATOM 60 O LIG 1 13.577 1.167 -2.461 0.00 0.00 -0.276 OA ATOM 61 C LIG 1 12.869 1.132 -4.754 0.00 0.00 +0.109 C ENDBRANCH 56 57 BRANCH 56 62 ATOM 62 C LIG 1 10.839 1.594 -0.710 0.00 0.00 +0.097 C BRANCH 62 63 ATOM 63 S LIG 1 11.102 1.365 1.083 0.00 0.00 -0.176 S ATOM 64 H LIG 1 12.437 1.226 1.019 0.00 0.00 +0.102 HD ENDBRANCH 62 63 ENDBRANCH 56 62 ENDBRANCH 54 56 ENDBRANCH 51 52 BRANCH 51 65 ATOM 65 C LIG 1 7.969 -2.532 1.060 0.00 0.00 +0.012 C ATOM 66 C LIG 1 6.922 -3.639 0.964 0.00 0.00 +0.009 C ATOM 67 C LIG 1 7.779 -1.739 2.358 0.00 0.00 +0.009 C ENDBRANCH 51 65 ENDBRANCH 49 51 ENDBRANCH 46 47 BRANCH 46 68 ATOM 68 C LIG 1 3.718 -0.142 -1.988 0.00 0.00 +0.152 C BRANCH 68 69 ATOM 69 C LIG 1 3.075 -1.452 -2.370 0.00 0.00 +0.307 C ATOM 70 O LIG 1 2.208 -1.579 -3.221 0.00 0.00 -0.251 OA BRANCH 69 71 ATOM 71 O LIG 1 3.566 -2.535 -1.748 0.00 0.00 -0.481 OA ATOM 72 H LIG 1 2.985 -3.263 -2.074 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 46 68 ENDBRANCH 44 46 ENDBRANCH 41 42 BRANCH 41 73 ATOM 73 C LIG 1 1.093 1.157 2.594 0.00 0.00 +0.015 C ATOM 74 C LIG 1 0.022 2.021 1.918 0.00 0.00 +0.010 C BRANCH 73 76 ATOM 75 C LIG 1 1.869 0.396 4.913 0.00 0.00 +0.004 C ATOM 76 C LIG 1 0.691 0.842 4.051 0.00 0.00 +0.002 C ENDBRANCH 73 76 ENDBRANCH 41 73 ENDBRANCH 37 41 ENDBRANCH 1 38 BRANCH 1 77 ATOM 77 C LIG 1 -2.838 -2.492 1.875 0.00 0.00 +0.127 C BRANCH 77 78 ATOM 78 C LIG 1 -3.411 -1.532 2.891 0.00 0.00 +0.213 C ATOM 79 O LIG 1 -2.710 -0.898 3.674 0.00 0.00 -0.276 OA ATOM 80 N LIG 1 -4.770 -1.420 2.901 0.00 0.00 -0.329 N ATOM 81 H LIG 1 -5.113 -0.687 3.512 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 -5.267 -1.441 2.008 0.00 0.00 +0.145 HD ENDBRANCH 77 78 ENDBRANCH 1 77 TORSDOF 32