REMARK Name = BDB033536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.336 0.946 -0.510 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -0.319 2.000 -1.035 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 -1.678 1.937 -1.071 0.00 0.00 +0.136 A ATOM 4 C LIG 1 -2.468 0.890 -0.587 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.741 -0.196 -0.096 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -0.344 -0.170 -0.047 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.857 0.898 -0.578 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -4.583 0.475 0.662 0.00 0.00 +0.090 C ATOM 9 C LIG 1 -5.986 -0.049 0.216 0.00 0.00 +0.107 C ATOM 10 N LIG 1 -6.785 0.996 -0.472 0.00 0.00 -0.299 NA ATOM 11 C LIG 1 -6.042 1.390 -1.695 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -4.593 1.866 -1.418 0.00 0.00 +0.121 C BRANCH 8 13 ATOM 13 C LIG 1 -4.672 1.622 1.727 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -5.622 1.275 2.885 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -3.307 1.972 2.337 0.00 0.00 +0.009 C ENDBRANCH 8 13 BRANCH 10 16 ATOM 16 C LIG 1 -8.134 0.513 -0.826 0.00 0.00 +0.089 C BRANCH 16 17 ATOM 17 C LIG 1 -9.052 0.405 0.403 0.00 0.00 +0.050 C BRANCH 17 18 ATOM 18 C LIG 1 -10.447 -0.044 0.042 0.00 0.00 -0.046 A ATOM 19 C LIG 1 -10.721 -1.393 -0.191 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -12.021 -1.813 -0.504 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -13.085 -0.906 -0.592 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -12.786 0.451 -0.381 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -11.489 0.878 -0.070 0.00 0.00 +0.005 A BRANCH 21 24 ATOM 24 N LIG 1 -14.424 -1.333 -0.878 0.00 0.00 -0.255 N ATOM 25 C LIG 1 -14.724 -2.541 -1.522 0.00 0.00 +0.313 C ATOM 26 O LIG 1 -13.927 -3.355 -1.980 0.00 0.00 -0.252 OA ATOM 27 N LIG 1 -16.070 -2.775 -1.712 0.00 0.00 -0.240 N ATOM 28 H LIG 1 -16.267 -3.629 -2.214 0.00 0.00 +0.159 HD ATOM 29 C LIG 1 -16.995 -1.786 -1.909 0.00 0.00 +0.222 C ATOM 30 O LIG 1 -18.035 -1.992 -2.530 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 -16.622 -0.425 -1.398 0.00 0.00 +0.115 C ATOM 32 C LIG 1 -15.560 -0.589 -0.335 0.00 0.00 +0.124 C ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 1 33 ATOM 33 N LIG 1 1.714 1.104 -0.375 0.00 0.00 -0.284 N ATOM 34 H LIG 1 1.981 1.974 -0.817 0.00 0.00 +0.155 HD BRANCH 33 39 ATOM 35 C LIG 1 4.959 -0.430 0.250 0.00 0.00 +0.076 A ATOM 36 N LIG 1 4.756 -1.690 -0.188 0.00 0.00 -0.235 NA ATOM 37 C LIG 1 3.541 -1.965 -0.676 0.00 0.00 +0.223 A ATOM 38 N LIG 1 2.512 -1.115 -0.757 0.00 0.00 -0.221 NA ATOM 39 C LIG 1 2.734 0.141 -0.341 0.00 0.00 +0.128 A ATOM 40 C LIG 1 3.960 0.522 0.177 0.00 0.00 +0.072 A BRANCH 35 46 ATOM 41 C LIG 1 8.663 2.791 1.378 0.00 0.00 +0.044 C ATOM 42 C LIG 1 8.124 1.385 1.435 0.00 0.00 -0.045 A ATOM 43 C LIG 1 8.832 0.339 2.062 0.00 0.00 -0.025 A ATOM 44 C LIG 1 8.275 -0.950 2.028 0.00 0.00 +0.006 A ATOM 45 C LIG 1 7.031 -1.189 1.436 0.00 0.00 +0.010 A ATOM 46 C LIG 1 6.289 -0.159 0.842 0.00 0.00 +0.001 A ATOM 47 C LIG 1 6.870 1.122 0.842 0.00 0.00 +0.013 A BRANCH 43 48 ATOM 48 C LIG 1 10.202 0.566 2.694 0.00 0.00 +0.101 C ATOM 49 C LIG 1 10.411 -0.203 4.003 0.00 0.00 +0.033 C BRANCH 48 50 ATOM 50 N LIG 1 11.224 0.236 1.722 0.00 0.00 -0.301 N ATOM 51 H LIG 1 10.992 -0.374 0.943 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 12.527 0.689 1.807 0.00 0.00 +0.302 C ATOM 53 O LIG 1 12.901 1.430 2.713 0.00 0.00 -0.265 OA BRANCH 52 54 ATOM 54 C LIG 1 13.374 0.206 0.736 0.00 0.00 +0.313 A ATOM 55 O LIG 1 14.697 0.526 0.718 0.00 0.00 -0.328 OA ATOM 56 N LIG 1 15.234 -0.086 -0.419 0.00 0.00 -0.060 NA ATOM 57 C LIG 1 14.178 -0.702 -0.972 0.00 0.00 +0.178 A ATOM 58 N LIG 1 12.998 -0.547 -0.280 0.00 0.00 -0.187 NA BRANCH 57 59 ATOM 59 C LIG 1 14.252 -1.515 -2.242 0.00 0.00 +0.025 C ATOM 60 C LIG 1 13.873 -2.977 -1.940 0.00 0.00 +0.019 C ATOM 61 C LIG 1 15.662 -1.499 -2.865 0.00 0.00 +0.019 C ATOM 62 C LIG 1 13.262 -0.948 -3.280 0.00 0.00 +0.019 C ENDBRANCH 57 59 ENDBRANCH 52 54 ENDBRANCH 48 50 ENDBRANCH 43 48 ENDBRANCH 35 46 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 13