REMARK Name = BDB044733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.063 -0.297 -0.989 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.122 -1.421 -0.207 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.562 -1.559 0.534 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.547 -0.070 -2.029 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.067 -2.515 -0.476 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 0.508 -3.604 -1.415 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 0.418 -3.253 -2.919 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.919 -4.413 -3.796 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.033 -5.658 -3.723 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.456 -5.340 -3.583 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.786 -3.944 -4.089 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.016 -2.859 -3.329 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.512 -2.007 -0.805 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 2.893 -1.020 0.164 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 2.082 -0.784 0.659 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 3.544 -3.153 -0.779 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 5.037 -2.807 -1.016 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 5.715 -2.379 0.294 0.00 0.00 +0.216 C ATOM 19 N LIG 1 5.434 -1.100 0.715 0.00 0.00 -0.315 N ATOM 20 H LIG 1 4.540 -0.747 0.371 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.440 -3.152 0.915 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 5.819 -0.637 2.033 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 7.307 -0.327 2.178 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 7.862 0.703 1.187 0.00 0.00 +0.017 C BRANCH 24 25 ATOM 25 C LIG 1 7.108 2.039 1.125 0.00 0.00 +0.084 C BRANCH 25 26 ATOM 26 N LIG 1 6.967 2.724 2.420 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 6.117 3.929 2.302 0.00 0.00 +0.112 C ATOM 28 C LIG 1 6.917 5.225 2.093 0.00 0.00 +0.175 C ATOM 29 O LIG 1 7.836 5.506 3.157 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.225 4.330 3.887 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.288 3.079 2.995 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 32 ATOM 32 C LIG 1 5.335 -1.860 -2.208 0.00 0.00 -0.005 C ATOM 33 C LIG 1 4.736 -2.386 -3.521 0.00 0.00 +0.008 C ATOM 34 C LIG 1 6.846 -1.685 -2.420 0.00 0.00 +0.008 C ENDBRANCH 17 32 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 35 ATOM 35 C LIG 1 -1.034 0.747 -0.363 0.00 0.00 +0.205 C BRANCH 35 36 ATOM 36 O LIG 1 -2.221 0.167 0.187 0.00 0.00 -0.355 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.070 -0.429 -0.794 0.00 0.00 +0.209 C BRANCH 37 38 ATOM 38 C LIG 1 -4.122 0.362 -1.628 0.00 0.00 +0.245 C ATOM 39 N LIG 1 -4.773 1.467 -1.103 0.00 0.00 -0.299 N ATOM 40 C LIG 1 -5.743 2.183 -1.925 0.00 0.00 +0.110 C ATOM 41 C LIG 1 -7.080 2.324 -1.203 0.00 0.00 +0.050 C ATOM 42 C LIG 1 -6.927 2.578 0.306 0.00 0.00 +0.124 C ATOM 43 C LIG 1 -5.524 3.085 0.638 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -4.478 2.067 0.193 0.00 0.00 +0.110 C ATOM 45 O LIG 1 -4.401 -0.066 -2.755 0.00 0.00 -0.273 OA BRANCH 42 46 ATOM 46 O LIG 1 -7.878 3.538 0.782 0.00 0.00 -0.351 OA BRANCH 46 47 ATOM 47 C LIG 1 -9.219 3.050 0.776 0.00 0.00 +0.322 C BRANCH 47 48 ATOM 48 O LIG 1 -10.071 3.984 1.430 0.00 0.00 -0.357 OA ATOM 49 C LIG 1 -11.427 3.576 1.370 0.00 0.00 +0.196 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 -3.728 -1.697 -0.205 0.00 0.00 +0.076 C BRANCH 50 51 ATOM 51 C LIG 1 -4.815 -1.472 0.820 0.00 0.00 -0.044 A ATOM 52 C LIG 1 -6.165 -1.523 0.441 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -7.173 -1.317 1.383 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -6.842 -1.049 2.711 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -5.505 -0.990 3.099 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -4.495 -1.206 2.159 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 57 ATOM 57 C LIG 1 -0.216 1.449 0.745 0.00 0.00 +0.041 C BRANCH 57 58 ATOM 58 C LIG 1 -0.903 2.611 1.464 0.00 0.00 +0.003 C BRANCH 58 60 ATOM 59 C LIG 1 -2.431 3.345 3.332 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -1.790 2.162 2.627 0.00 0.00 -0.003 C ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 35 57 ENDBRANCH 1 35 TORSDOF 26