REMARK Name = BDB037852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.910 1.714 0.394 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.895 0.385 -0.055 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -2.999 -0.295 -0.530 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.602 -1.660 -0.639 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.342 -1.798 -0.188 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -4.300 0.384 -0.791 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -4.059 1.905 -0.933 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.856 -0.535 -0.078 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.081 2.455 0.137 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.308 3.541 0.685 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.439 -2.790 -1.114 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.956 -4.092 -1.038 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.830 -5.217 -1.377 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -2.923 -6.445 -1.229 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -1.540 -5.902 -1.547 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.566 -4.512 -0.927 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -4.562 -2.588 -1.578 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -5.013 -5.350 -0.501 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -5.931 -5.501 0.194 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -5.253 -0.011 0.336 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -6.483 -0.608 -0.007 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -7.416 -0.958 0.972 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -7.132 -0.705 2.305 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -8.027 -1.030 3.247 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -5.932 -0.115 2.677 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -4.997 0.232 1.698 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 0.548 -0.336 -0.172 0.00 0.00 +0.071 A ATOM 28 C LIG 1 1.416 -1.369 0.212 0.00 0.00 +0.073 A ATOM 29 C LIG 1 2.799 -1.200 0.124 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.318 -0.021 -0.411 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.458 0.996 -0.833 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.075 0.841 -0.718 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 3.551 -2.266 0.529 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 4.804 -1.963 1.154 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 5.947 -2.397 0.238 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 7.320 -2.233 0.900 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 7.643 -0.840 1.239 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 7.833 -0.007 0.030 0.00 0.00 +0.100 C ATOM 39 C LIG 1 8.711 1.239 0.282 0.00 0.00 +0.100 C ATOM 40 N LIG 1 10.085 0.935 0.743 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 10.134 -0.382 1.420 0.00 0.00 +0.100 C ATOM 42 C LIG 1 8.815 -0.745 2.136 0.00 0.00 +0.100 C BRANCH 40 43 ATOM 43 C LIG 1 11.025 0.933 -0.398 0.00 0.00 +0.108 C ATOM 44 C LIG 1 11.341 2.370 -0.856 0.00 0.00 +0.181 C ATOM 45 O LIG 1 12.770 2.110 -0.756 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 12.488 0.959 0.088 0.00 0.00 +0.181 C ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 47 ATOM 47 N LIG 1 -5.289 2.697 -0.892 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -5.348 3.396 -0.157 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -6.220 2.650 -1.898 0.00 0.00 +0.245 C ATOM 50 O LIG 1 -6.064 1.998 -2.923 0.00 0.00 -0.270 OA BRANCH 49 51 ATOM 51 C LIG 1 -7.451 3.458 -1.689 0.00 0.00 +0.037 A ATOM 52 C LIG 1 -7.970 3.687 -0.406 0.00 0.00 +0.025 A ATOM 53 C LIG 1 -9.137 4.452 -0.236 0.00 0.00 +0.056 A ATOM 54 C LIG 1 -9.789 4.960 -1.371 0.00 0.00 +0.012 A ATOM 55 C LIG 1 -9.283 4.716 -2.649 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -8.118 3.965 -2.809 0.00 0.00 +0.013 A BRANCH 53 57 ATOM 57 C LIG 1 -9.704 4.682 1.144 0.00 0.00 +0.417 C ATOM 58 F LIG 1 -10.402 5.848 1.247 0.00 0.00 -0.166 F ATOM 59 F LIG 1 -8.744 4.740 2.108 0.00 0.00 -0.166 F ATOM 60 F LIG 1 -10.560 3.696 1.524 0.00 0.00 -0.166 F ENDBRANCH 53 57 ENDBRANCH 49 51 ENDBRANCH 7 47 BRANCH 1 62 ATOM 61 C LIG 1 -1.501 1.929 2.837 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -1.011 2.241 1.429 0.00 0.00 +0.112 C ENDBRANCH 1 62 TORSDOF 14