REMARK Name = BDB008310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.694 -1.283 -0.034 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -3.244 -0.697 1.243 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.973 -1.399 1.733 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.833 -1.453 0.684 0.00 0.00 -0.024 C ATOM 5 C LIG 1 0.275 -2.407 1.215 0.00 0.00 +0.026 C ATOM 6 C LIG 1 1.673 -2.019 0.738 0.00 0.00 +0.108 C ATOM 7 N LIG 1 2.028 -0.670 1.180 0.00 0.00 -0.300 N ATOM 8 C LIG 1 3.318 -0.251 1.515 0.00 0.00 +0.230 C ATOM 9 O LIG 1 3.518 0.882 1.959 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 0.933 0.285 1.342 0.00 0.00 +0.108 C ATOM 11 C LIG 1 -0.239 -0.040 0.420 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -1.430 -2.027 -0.624 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.674 -1.269 -1.094 0.00 0.00 +0.105 C ENDROOT BRANCH 1 18 ATOM 14 C LIG 1 -7.738 -0.338 -1.052 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -6.681 -0.013 -1.902 0.00 0.00 +0.133 A ATOM 16 F LIG 1 -6.923 0.633 -3.051 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -5.350 -0.312 -1.590 0.00 0.00 +0.062 A ATOM 18 C LIG 1 -5.010 -0.940 -0.388 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -6.071 -1.258 0.471 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -7.397 -0.953 0.149 0.00 0.00 +0.133 A ATOM 21 F LIG 1 -8.340 -1.284 1.039 0.00 0.00 -0.205 F BRANCH 14 23 ATOM 22 N LIG 1 -10.124 -1.112 -1.545 0.00 0.00 -0.168 NA ATOM 23 C LIG 1 -9.153 0.018 -1.443 0.00 0.00 +0.161 C ATOM 24 C LIG 1 -9.740 1.072 -0.540 0.00 0.00 +0.044 A ATOM 25 N LIG 1 -9.175 2.296 -0.293 0.00 0.00 -0.356 N ATOM 26 H LIG 1 -8.304 2.633 -0.680 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 -9.968 3.013 0.577 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -11.088 2.229 0.866 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -12.071 2.748 1.730 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -11.900 4.024 2.279 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -10.771 4.782 1.976 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -9.783 4.292 1.117 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -10.935 1.014 0.148 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -11.823 -0.172 0.045 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -11.010 -1.406 -0.382 0.00 0.00 +0.115 C BRANCH 22 37 ATOM 36 C LIG 1 -8.891 -3.502 -1.883 0.00 0.00 +0.215 C ATOM 37 S LIG 1 -9.897 -2.287 -2.712 0.00 0.00 +0.030 S ATOM 38 O LIG 1 -9.115 -1.724 -3.791 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 -11.180 -2.908 -2.970 0.00 0.00 -0.158 OA ENDBRANCH 22 37 ENDBRANCH 14 23 ENDBRANCH 1 18 BRANCH 8 40 ATOM 40 C LIG 1 4.455 -1.268 1.277 0.00 0.00 +0.181 C BRANCH 40 41 ATOM 41 N LIG 1 5.792 -0.718 1.545 0.00 0.00 -0.286 NA ATOM 42 C LIG 1 6.857 -1.732 1.421 0.00 0.00 +0.120 C ATOM 43 C LIG 1 8.053 -0.970 0.938 0.00 0.00 -0.028 A ATOM 44 C LIG 1 7.637 0.302 0.495 0.00 0.00 -0.028 A ATOM 45 C LIG 1 8.530 1.228 -0.026 0.00 0.00 +0.019 A ATOM 46 C LIG 1 9.849 0.817 -0.074 0.00 0.00 +0.050 A ATOM 47 C LIG 1 11.039 1.528 -0.539 0.00 0.00 +0.255 C ATOM 48 O LIG 1 11.032 2.674 -0.947 0.00 0.00 -0.270 OA ATOM 49 N LIG 1 12.094 0.667 -0.402 0.00 0.00 -0.222 N ATOM 50 C LIG 1 11.706 -0.516 0.170 0.00 0.00 +0.255 C ATOM 51 O LIG 1 12.388 -1.478 0.469 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 10.259 -0.438 0.363 0.00 0.00 +0.050 A ATOM 53 C LIG 1 9.379 -1.373 0.878 0.00 0.00 +0.019 A ATOM 54 C LIG 1 6.154 0.427 0.681 0.00 0.00 +0.120 C BRANCH 49 55 ATOM 55 C LIG 1 13.490 1.018 -0.612 0.00 0.00 +0.171 C ATOM 56 C LIG 1 13.969 1.901 0.546 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.439 1.923 1.656 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 15.099 2.649 0.301 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.413 3.234 1.064 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.736 2.839 -0.900 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.674 3.625 -1.004 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 15.261 1.992 -2.058 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.771 1.702 -1.948 0.00 0.00 +0.041 C ENDBRANCH 49 55 ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 6