REMARK Name = BDB039013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.486 5.393 0.277 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.534 4.011 0.322 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.261 3.301 0.376 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.359 1.815 0.138 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -4.603 1.168 -0.044 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -4.663 -0.212 -0.276 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -3.507 -0.997 -0.312 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -2.277 -0.351 -0.116 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.954 -0.798 -0.090 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.154 0.300 0.197 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.902 1.387 0.294 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -5.873 1.982 -0.045 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -2.199 1.014 0.111 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.717 3.275 0.750 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -3.455 6.040 0.129 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.340 0.432 0.390 0.00 0.00 +0.055 C ATOM 17 C LIG 1 2.108 0.575 -0.928 0.00 0.00 +0.013 C ATOM 18 C LIG 1 3.590 0.882 -0.694 0.00 0.00 +0.029 C ATOM 19 C LIG 1 4.244 -0.113 0.264 0.00 0.00 +0.151 C ATOM 20 C LIG 1 3.465 -0.200 1.585 0.00 0.00 +0.029 C ATOM 21 C LIG 1 1.994 -0.550 1.356 0.00 0.00 +0.013 C BRANCH 19 22 ATOM 22 S LIG 1 5.977 0.274 0.625 0.00 0.00 +0.048 S ATOM 23 O LIG 1 6.531 -0.875 1.316 0.00 0.00 -0.155 OA ATOM 24 O LIG 1 6.085 1.592 1.204 0.00 0.00 -0.155 OA BRANCH 22 25 ATOM 25 N LIG 1 6.735 0.243 -0.847 0.00 0.00 -0.190 N ATOM 26 H LIG 1 7.360 -0.554 -0.935 0.00 0.00 +0.176 HD ATOM 27 C LIG 1 6.863 1.329 -1.727 0.00 0.00 +0.229 C ATOM 28 O LIG 1 6.176 2.336 -1.665 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 7.901 1.127 -2.795 0.00 0.00 +0.111 C ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 31 ATOM 30 C LIG 1 -5.703 7.392 0.364 0.00 0.00 +0.282 C ATOM 31 O LIG 1 -5.714 5.965 0.413 0.00 0.00 -0.454 OA ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 -0.633 -2.213 -0.308 0.00 0.00 +0.090 C ATOM 33 C LIG 1 0.502 -2.484 -1.295 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 C LIG 1 -0.558 -2.983 1.026 0.00 0.00 +0.060 C BRANCH 34 35 ATOM 35 C LIG 1 -0.453 -4.481 0.860 0.00 0.00 -0.045 A ATOM 36 C LIG 1 0.777 -5.131 1.034 0.00 0.00 +0.004 A ATOM 37 C LIG 1 0.876 -6.512 0.863 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.251 -7.256 0.518 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.479 -6.620 0.346 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.581 -5.238 0.516 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 7