REMARK Name = BDB033533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.008 2.141 0.111 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.276 3.000 -0.352 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.297 0.555 0.015 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -4.024 -0.671 -0.467 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.737 -0.918 -0.733 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.721 -0.060 -0.583 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -2.008 1.163 -0.119 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -3.312 1.512 0.195 0.00 0.00 +0.072 A BRANCH 3 13 ATOM 9 C LIG 1 -8.353 -0.531 2.720 0.00 0.00 +0.047 C ATOM 10 C LIG 1 -7.721 0.321 1.653 0.00 0.00 -0.010 A ATOM 11 C LIG 1 -6.376 0.078 1.313 0.00 0.00 +0.136 A ATOM 12 F LIG 1 -5.712 -0.884 1.976 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -5.700 0.822 0.337 0.00 0.00 +0.036 A ATOM 14 C LIG 1 -6.413 1.835 -0.315 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -7.747 2.100 0.013 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -8.420 1.369 1.011 0.00 0.00 -0.022 A BRANCH 16 17 ATOM 17 C LIG 1 -9.873 1.686 1.345 0.00 0.00 +0.101 C ATOM 18 C LIG 1 -10.222 3.178 1.406 0.00 0.00 +0.033 C BRANCH 17 19 ATOM 19 N LIG 1 -10.781 0.910 0.518 0.00 0.00 -0.301 N ATOM 20 H LIG 1 -11.095 0.011 0.873 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -11.059 1.151 -0.816 0.00 0.00 +0.302 C ATOM 22 O LIG 1 -10.653 2.144 -1.415 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 -11.878 0.118 -1.419 0.00 0.00 +0.313 A ATOM 24 O LIG 1 -12.249 0.219 -2.725 0.00 0.00 -0.328 OA ATOM 25 N LIG 1 -13.027 -0.907 -3.001 0.00 0.00 -0.060 NA ATOM 26 C LIG 1 -13.045 -1.571 -1.835 0.00 0.00 +0.178 A ATOM 27 N LIG 1 -12.339 -0.966 -0.821 0.00 0.00 -0.187 NA BRANCH 26 28 ATOM 28 C LIG 1 -13.786 -2.873 -1.656 0.00 0.00 +0.025 C ATOM 29 C LIG 1 -13.197 -3.952 -2.586 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -13.675 -3.380 -0.203 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -15.280 -2.687 -1.983 0.00 0.00 +0.019 C ENDBRANCH 26 28 ENDBRANCH 21 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 32 ATOM 32 C LIG 1 0.396 1.988 0.031 0.00 0.00 +0.124 A ATOM 33 N LIG 1 0.981 0.803 -0.191 0.00 0.00 -0.238 NA ATOM 34 C LIG 1 2.340 0.737 -0.178 0.00 0.00 +0.136 A ATOM 35 C LIG 1 3.221 1.791 0.082 0.00 0.00 +0.048 A ATOM 36 C LIG 1 2.577 3.009 0.304 0.00 0.00 +0.028 A ATOM 37 C LIG 1 1.179 3.110 0.291 0.00 0.00 +0.045 A BRANCH 35 38 ATOM 38 N LIG 1 4.609 1.651 0.092 0.00 0.00 -0.323 N ATOM 39 C LIG 1 5.210 0.328 0.414 0.00 0.00 +0.084 C ATOM 40 C LIG 1 5.633 -0.382 -0.875 0.00 0.00 +0.029 C ATOM 41 C LIG 1 6.404 0.493 1.398 0.00 0.00 +0.106 C ATOM 42 N LIG 1 7.498 1.349 0.897 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 6.968 2.523 0.174 0.00 0.00 +0.103 C ATOM 44 C LIG 1 5.463 2.824 0.369 0.00 0.00 +0.121 C BRANCH 42 45 ATOM 45 C LIG 1 8.427 1.700 1.984 0.00 0.00 +0.089 C BRANCH 45 46 ATOM 46 C LIG 1 9.810 2.172 1.494 0.00 0.00 +0.050 C BRANCH 46 47 ATOM 47 C LIG 1 10.685 1.049 0.990 0.00 0.00 -0.046 A ATOM 48 C LIG 1 10.526 0.539 -0.300 0.00 0.00 +0.005 A ATOM 49 C LIG 1 11.333 -0.509 -0.760 0.00 0.00 +0.024 A ATOM 50 C LIG 1 12.323 -1.085 0.053 0.00 0.00 +0.038 A ATOM 51 C LIG 1 12.469 -0.565 1.347 0.00 0.00 +0.024 A ATOM 52 C LIG 1 11.663 0.483 1.812 0.00 0.00 +0.005 A BRANCH 50 53 ATOM 53 N LIG 1 13.161 -2.150 -0.429 0.00 0.00 -0.255 N ATOM 54 C LIG 1 13.729 -3.100 0.428 0.00 0.00 +0.313 C ATOM 55 O LIG 1 13.630 -3.146 1.652 0.00 0.00 -0.252 OA ATOM 56 N LIG 1 14.468 -4.081 -0.191 0.00 0.00 -0.240 N ATOM 57 H LIG 1 14.851 -4.778 0.431 0.00 0.00 +0.159 HD ATOM 58 C LIG 1 15.062 -3.995 -1.418 0.00 0.00 +0.222 C ATOM 59 O LIG 1 15.930 -4.789 -1.771 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.658 -2.820 -2.252 0.00 0.00 +0.115 C ATOM 61 C LIG 1 13.258 -2.394 -1.867 0.00 0.00 +0.124 C ENDBRANCH 50 53 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 35 38 ENDBRANCH 1 32 TORSDOF 12