REMARK Name = BDB043160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.152 -1.511 0.781 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.211 -2.231 0.714 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.286 -1.527 1.210 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.134 -0.553 1.462 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.348 -3.318 0.154 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.659 -2.000 1.087 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.556 -1.424 2.207 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.006 -1.593 3.647 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.767 -3.054 4.059 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.066 -3.832 4.260 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.981 -3.139 5.266 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.239 -1.681 4.898 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.938 -0.913 4.670 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.228 -1.804 -0.355 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -4.656 -1.869 -0.363 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -4.902 -2.792 -0.177 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.788 -0.538 -1.113 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -3.196 0.786 -0.477 0.00 0.00 +0.078 C BRANCH 18 19 ATOM 19 S LIG 1 -2.418 2.204 -1.337 0.00 0.00 -0.106 S BRANCH 19 20 ATOM 20 C LIG 1 -3.475 2.403 -2.760 0.00 0.00 +0.097 A ATOM 21 N LIG 1 -4.545 1.593 -2.904 0.00 0.00 -0.249 NA ATOM 22 C LIG 1 -5.325 1.777 -3.991 0.00 0.00 +0.112 A ATOM 23 C LIG 1 -5.088 2.742 -4.954 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.986 3.570 -4.792 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.165 3.400 -3.680 0.00 0.00 +0.035 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 1.343 -0.703 -0.421 0.00 0.00 -0.300 N ATOM 27 H LIG 1 0.542 -0.203 -0.793 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.604 -0.323 -0.824 0.00 0.00 +0.255 C ATOM 29 O LIG 1 3.622 -0.741 -0.273 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 2.639 0.657 -2.012 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 3.891 1.366 -2.027 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 4.059 2.250 -1.007 0.00 0.00 +0.404 C ATOM 33 N LIG 1 5.340 2.779 -0.970 0.00 0.00 -0.267 N ATOM 34 C LIG 1 5.749 3.522 0.212 0.00 0.00 +0.112 C ATOM 35 C LIG 1 6.528 2.604 1.155 0.00 0.00 +0.037 C ATOM 36 C LIG 1 7.710 1.958 0.414 0.00 0.00 +0.054 C ATOM 37 C LIG 1 7.250 1.255 -0.874 0.00 0.00 +0.037 C ATOM 38 C LIG 1 6.442 2.216 -1.745 0.00 0.00 +0.112 C ATOM 39 O LIG 1 3.174 2.538 -0.210 0.00 0.00 -0.226 OA BRANCH 36 40 ATOM 40 N LIG 1 8.414 1.007 1.277 0.00 0.00 -0.327 NA ATOM 41 H LIG 1 7.794 0.229 1.505 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 8.648 1.450 2.165 0.00 0.00 +0.118 HD ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 2.550 -0.117 -3.333 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 1.154 -0.554 -3.699 0.00 0.00 -0.043 A ATOM 45 C LIG 1 0.251 0.356 -4.265 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -1.040 -0.050 -4.607 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.441 -1.365 -4.381 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -0.555 -2.275 -3.808 0.00 0.00 +0.000 A ATOM 49 C LIG 1 0.737 -1.873 -3.471 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 1.399 -0.723 2.082 0.00 0.00 +0.100 C BRANCH 50 52 ATOM 51 C LIG 1 1.620 1.802 3.207 0.00 0.00 +0.084 C ATOM 52 S LIG 1 0.463 0.862 2.182 0.00 0.00 -0.162 S ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 19