REMARK Name = BDB043390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 -0.680 0.268 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.844 -0.045 1.188 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.514 0.879 1.466 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.511 -1.421 -0.603 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.307 -0.134 1.235 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.777 -1.224 2.236 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.591 -2.729 1.917 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.166 -3.250 2.182 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.727 -4.364 1.232 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.859 -5.348 0.975 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.083 -4.675 0.358 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.137 -3.156 0.553 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.852 1.269 1.709 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.792 2.243 1.549 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.126 3.100 1.866 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.079 1.799 0.940 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -5.472 1.349 1.440 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -6.442 1.470 0.242 0.00 0.00 +0.219 C ATOM 19 N LIG 1 -6.657 0.359 -0.557 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -5.937 -0.896 -0.463 0.00 0.00 +0.132 C ATOM 21 O LIG 1 -6.997 2.545 -0.005 0.00 0.00 -0.275 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.703 0.434 -1.585 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 -7.182 1.034 -2.908 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 N LIG 1 -8.143 0.927 -4.024 0.00 0.00 -0.307 NA ATOM 25 C LIG 1 -9.299 1.802 -3.819 0.00 0.00 +0.104 C ATOM 26 C LIG 1 -7.476 1.277 -5.282 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -6.047 2.213 2.613 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -7.381 1.626 3.109 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -5.117 2.365 3.816 0.00 0.00 +0.008 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.479 -0.438 0.378 0.00 0.00 +0.205 C BRANCH 30 31 ATOM 31 O LIG 1 1.870 0.276 -0.807 0.00 0.00 -0.355 OA BRANCH 31 32 ATOM 32 C LIG 1 3.204 -0.012 -1.260 0.00 0.00 +0.209 C BRANCH 32 33 ATOM 33 C LIG 1 4.248 1.035 -0.785 0.00 0.00 +0.245 C ATOM 34 N LIG 1 5.603 0.707 -0.826 0.00 0.00 -0.299 N ATOM 35 C LIG 1 6.184 -0.553 -1.282 0.00 0.00 +0.110 C ATOM 36 C LIG 1 7.165 -1.106 -0.253 0.00 0.00 +0.050 C ATOM 37 C LIG 1 8.158 -0.056 0.267 0.00 0.00 +0.124 C ATOM 38 C LIG 1 7.997 1.293 -0.435 0.00 0.00 +0.050 C ATOM 39 C LIG 1 6.543 1.744 -0.405 0.00 0.00 +0.110 C ATOM 40 O LIG 1 3.887 2.127 -0.330 0.00 0.00 -0.273 OA BRANCH 37 41 ATOM 41 O LIG 1 9.470 -0.582 0.067 0.00 0.00 -0.351 OA BRANCH 41 42 ATOM 42 C LIG 1 10.454 -0.001 0.912 0.00 0.00 +0.322 C BRANCH 42 43 ATOM 43 O LIG 1 11.661 -0.745 0.792 0.00 0.00 -0.357 OA ATOM 44 C LIG 1 12.667 -0.253 1.663 0.00 0.00 +0.196 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 3.174 -0.153 -2.796 0.00 0.00 +0.076 C BRANCH 45 46 ATOM 46 C LIG 1 3.188 1.138 -3.583 0.00 0.00 -0.044 A ATOM 47 C LIG 1 4.308 1.488 -4.353 0.00 0.00 +0.004 A ATOM 48 C LIG 1 4.320 2.676 -5.088 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.212 3.522 -5.063 0.00 0.00 +0.000 A ATOM 50 C LIG 1 2.095 3.184 -4.299 0.00 0.00 +0.000 A ATOM 51 C LIG 1 2.083 1.998 -3.562 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 52 ATOM 52 C LIG 1 1.980 0.299 1.631 0.00 0.00 +0.041 C BRANCH 52 53 ATOM 53 C LIG 1 1.808 -0.444 2.959 0.00 0.00 +0.003 C BRANCH 53 55 ATOM 54 C LIG 1 4.058 -1.649 2.845 0.00 0.00 +0.004 C ATOM 55 C LIG 1 2.561 -1.774 3.073 0.00 0.00 -0.003 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 30 52 ENDBRANCH 1 30 TORSDOF 24