REMARK Name = BDB028850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.550 -0.027 -2.468 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.808 0.833 -3.280 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.499 0.423 -3.839 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.553 1.052 -5.242 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.911 1.224 -5.605 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.522 1.638 -4.270 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.776 -0.107 -2.574 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.744 0.868 -3.057 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.518 1.790 -2.062 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.559 1.936 -1.764 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.867 0.469 -3.363 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.588 2.275 -1.216 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.782 1.389 -0.011 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.194 1.713 1.219 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.308 0.846 2.310 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.021 -0.351 2.194 0.00 0.00 -0.010 A ATOM 17 C LIG 1 3.633 -0.666 0.977 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.512 0.196 -0.117 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 3.132 -1.259 3.327 0.00 0.00 +0.042 A ATOM 20 C LIG 1 4.159 -1.424 4.245 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.437 -0.666 4.295 0.00 0.00 +0.067 C ATOM 22 N LIG 1 3.931 -2.398 5.204 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 2.754 -2.947 5.005 0.00 0.00 +0.156 A ATOM 24 S LIG 1 1.853 -2.348 3.677 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.412 -0.034 -6.052 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.368 -0.078 -5.863 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -0.798 -0.727 -1.313 0.00 0.00 +0.169 C BRANCH 27 28 ATOM 28 N LIG 1 -0.592 0.231 -0.210 0.00 0.00 -0.303 N ATOM 29 H LIG 1 0.337 0.224 0.200 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -1.484 0.816 0.641 0.00 0.00 +0.214 C ATOM 31 O LIG 1 -1.037 1.368 1.646 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.960 0.831 0.293 0.00 0.00 +0.096 C BRANCH 32 33 ATOM 33 C LIG 1 -3.845 1.382 1.417 0.00 0.00 +0.012 C BRANCH 33 34 ATOM 34 C LIG 1 -3.945 0.484 2.668 0.00 0.00 -0.017 C ATOM 35 C LIG 1 -4.734 1.211 3.761 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -4.600 -0.865 2.372 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -1.473 -2.027 -0.849 0.00 0.00 +0.100 C BRANCH 37 39 ATOM 38 C LIG 1 0.716 -3.740 -0.855 0.00 0.00 +0.084 C ATOM 39 S LIG 1 -0.843 -3.494 -1.751 0.00 0.00 -0.162 S ENDBRANCH 37 39 ENDBRANCH 27 37 ENDBRANCH 1 27 TORSDOF 12