REMARK Name = BDB055543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.385 2.278 0.454 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.364 1.200 0.593 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.241 0.532 1.345 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.443 1.071 -0.253 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.671 1.831 -1.193 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.365 -0.121 0.059 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 N LIG 1 -4.625 0.100 -0.639 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.604 0.795 -1.382 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.824 -0.304 -0.100 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.882 -1.026 0.895 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.080 0.223 -0.830 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.249 -0.441 -0.265 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.305 -0.469 0.747 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.778 -1.551 -0.852 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.565 -1.901 -2.002 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.555 -2.190 0.050 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.223 -3.431 -0.295 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.952 -3.852 0.991 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.216 -4.527 -0.666 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -11.263 -3.208 -1.399 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.199 1.757 -0.768 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.169 2.354 0.622 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.978 2.875 1.149 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.946 3.404 2.440 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.104 3.426 3.214 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.296 2.923 2.697 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.330 2.390 1.407 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.709 -1.461 -0.296 0.00 0.00 +0.042 C BRANCH 28 29 ATOM 29 C LIG 1 -2.447 -1.621 -1.796 0.00 0.00 +0.071 C BRANCH 29 30 ATOM 30 S LIG 1 -1.485 -3.143 -2.087 0.00 0.00 -0.164 S ATOM 31 C LIG 1 -1.637 -3.219 -3.888 0.00 0.00 +0.084 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 0.848 1.816 -0.373 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 1.666 2.960 -0.647 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 2.342 2.659 -1.290 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 1.689 0.749 0.335 0.00 0.00 +0.129 C BRANCH 35 38 ATOM 36 N LIG 1 3.384 -0.928 -0.049 0.00 0.00 -0.304 N ATOM 37 H LIG 1 3.340 -0.998 0.961 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 2.756 0.182 -0.581 0.00 0.00 +0.216 C ATOM 39 O LIG 1 3.046 0.690 -1.660 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 4.616 -1.476 -0.625 0.00 0.00 +0.156 C ATOM 41 C LIG 1 4.512 -1.787 -2.114 0.00 0.00 +0.038 C BRANCH 40 44 ATOM 42 N LIG 1 6.963 -0.708 -0.918 0.00 0.00 -0.308 N ATOM 43 H LIG 1 6.936 -1.165 -1.825 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 5.793 -0.555 -0.210 0.00 0.00 +0.233 C ATOM 45 O LIG 1 5.712 0.195 0.764 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 8.139 0.135 -0.679 0.00 0.00 +0.102 C BRANCH 46 47 ATOM 47 C LIG 1 9.032 0.167 -1.954 0.00 0.00 +0.145 C BRANCH 47 48 ATOM 48 O LIG 1 8.159 0.181 -3.108 0.00 0.00 -0.389 OA ATOM 49 H LIG 1 7.554 0.941 -3.011 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 9.944 1.388 -2.059 0.00 0.00 +0.153 C BRANCH 50 51 ATOM 51 C LIG 1 11.220 1.249 -1.277 0.00 0.00 +0.309 C ATOM 52 O LIG 1 11.537 1.992 -0.359 0.00 0.00 -0.251 OA BRANCH 51 54 ATOM 53 C LIG 1 13.208 0.036 -1.053 0.00 0.00 +0.280 C ATOM 54 O LIG 1 11.968 0.213 -1.742 0.00 0.00 -0.468 OA ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 46 47 BRANCH 46 55 ATOM 55 C LIG 1 8.866 -0.235 0.632 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 9.004 -1.732 0.991 0.00 0.00 -0.015 C ATOM 57 C LIG 1 9.720 -2.564 -0.068 0.00 0.00 +0.007 C ATOM 58 C LIG 1 9.744 -1.863 2.328 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 46 55 ENDBRANCH 42 46 ENDBRANCH 40 44 ENDBRANCH 36 40 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 59 ATOM 59 C LIG 1 -0.009 2.840 1.841 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 -1.190 3.445 2.635 0.00 0.00 -0.015 C ATOM 61 C LIG 1 -0.705 3.881 4.021 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -1.835 4.633 1.917 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 28