REMARK Name = BDB043447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.480 0.659 0.692 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.363 0.331 -0.893 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.552 1.322 -0.759 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.212 -0.209 -0.371 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.203 -1.329 -0.669 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.096 -0.286 -2.004 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.597 0.078 -1.894 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.725 1.508 -1.919 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.688 1.687 -1.970 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.213 -0.468 -0.599 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.347 -1.000 0.403 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.772 -1.314 1.174 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.718 -0.302 -0.605 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.304 0.408 -1.417 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.768 -0.830 0.640 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.394 -1.949 1.492 0.00 0.00 +0.003 C ATOM 17 C LIG 1 8.248 -3.310 0.805 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 8.595 -2.860 3.874 0.00 0.00 +0.004 C ATOM 19 C LIG 1 7.826 -1.954 2.923 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 1.452 0.175 -3.331 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 2.071 -0.399 -4.620 0.00 0.00 -0.015 C ATOM 22 C LIG 1 1.345 0.170 -5.843 0.00 0.00 +0.007 C ATOM 23 C LIG 1 2.024 -1.927 -4.657 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.864 0.182 0.794 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.964 -0.824 0.876 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.892 0.868 0.185 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -2.748 1.972 -0.340 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.258 0.168 0.234 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 -5.321 1.208 0.078 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 -4.970 1.936 -0.559 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 -5.788 1.956 1.500 0.00 0.00 +0.098 S ATOM 32 O LIG 1 -4.625 2.139 2.333 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 -6.681 3.037 1.165 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 -6.704 0.706 2.167 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 -6.967 0.888 3.631 0.00 0.00 +0.138 C ATOM 36 C LIG 1 -8.098 -0.036 4.087 0.00 0.00 +0.177 C ATOM 37 O LIG 1 -9.350 0.242 3.444 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -9.200 0.832 2.144 0.00 0.00 +0.177 C ATOM 39 C LIG 1 -7.949 0.342 1.412 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.397 -0.928 -0.832 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 -4.216 -0.484 -2.266 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -5.261 0.145 -2.957 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.089 0.558 -4.279 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.873 0.343 -4.925 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.830 -0.286 -4.250 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.999 -0.698 -2.927 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.268 0.510 2.020 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 0.010 1.639 2.967 0.00 0.00 +0.053 A ATOM 49 N LIG 1 1.082 2.441 3.336 0.00 0.00 -0.230 NA ATOM 50 C LIG 1 0.690 3.362 4.182 0.00 0.00 +0.156 A ATOM 51 S LIG 1 -0.980 3.344 4.572 0.00 0.00 -0.061 S ATOM 52 C LIG 1 -1.195 1.989 3.547 0.00 0.00 +0.071 A BRANCH 50 53 ATOM 53 N LIG 1 1.519 4.281 4.706 0.00 0.00 -0.338 N ATOM 54 H LIG 1 2.382 4.414 4.189 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 1.096 5.149 5.012 0.00 0.00 +0.144 HD ENDBRANCH 50 53 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21