REMARK Name = BDB044738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.995 -0.599 0.295 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.072 -1.277 -0.481 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.406 -2.182 -0.788 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.028 0.625 0.399 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.797 -0.580 -1.433 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.508 -1.589 -2.380 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.120 -2.884 -1.796 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -3.335 -2.638 -0.889 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -4.381 -3.756 -0.912 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.738 -5.119 -1.110 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.982 -5.199 -2.434 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.493 -3.841 -2.945 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -1.672 0.601 -0.864 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.706 0.941 -1.786 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -3.499 0.414 -1.591 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -2.220 0.424 0.562 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -3.130 1.531 1.155 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.430 1.759 0.368 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.140 0.595 0.118 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -4.942 -0.206 0.703 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.842 2.861 0.027 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.462 0.649 -0.490 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -7.556 1.023 0.533 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 -8.945 1.004 0.062 0.00 0.00 -0.301 NA ATOM 25 C LIG 1 -9.476 -0.343 -0.167 0.00 0.00 +0.084 C ATOM 26 C LIG 1 -10.703 -0.369 -1.090 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -11.547 0.886 -0.929 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -10.717 2.147 -1.187 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -9.207 1.923 -1.041 0.00 0.00 +0.084 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -2.450 2.868 1.564 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -1.797 3.656 0.429 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -1.435 2.666 2.696 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 1.999 -1.515 1.048 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 3.007 -0.668 1.722 0.00 0.00 -0.295 NA ATOM 35 H LIG 1 2.701 0.307 1.589 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 4.398 -0.770 1.197 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 4.483 -0.280 -0.277 0.00 0.00 +0.233 C ATOM 38 N LIG 1 5.311 0.793 -0.591 0.00 0.00 -0.300 N ATOM 39 C LIG 1 6.310 1.399 0.293 0.00 0.00 +0.110 C ATOM 40 C LIG 1 7.600 1.731 -0.453 0.00 0.00 +0.050 C ATOM 41 C LIG 1 7.367 2.607 -1.693 0.00 0.00 +0.124 C ATOM 42 C LIG 1 5.890 2.688 -2.078 0.00 0.00 +0.050 C ATOM 43 C LIG 1 5.224 1.329 -1.948 0.00 0.00 +0.110 C ATOM 44 O LIG 1 3.815 -0.834 -1.159 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 O LIG 1 7.820 3.945 -1.462 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 9.223 4.100 -1.657 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 9.667 5.372 -1.201 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 9.136 6.431 -1.987 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 4.990 -2.187 1.330 0.00 0.00 +0.063 C BRANCH 49 50 ATOM 50 C LIG 1 6.499 -2.202 1.220 0.00 0.00 -0.045 A ATOM 51 C LIG 1 7.291 -1.959 2.351 0.00 0.00 +0.004 A ATOM 52 C LIG 1 8.683 -1.939 2.247 0.00 0.00 +0.000 A ATOM 53 C LIG 1 9.294 -2.161 1.014 0.00 0.00 +0.000 A ATOM 54 C LIG 1 8.515 -2.404 -0.116 0.00 0.00 +0.000 A ATOM 55 C LIG 1 7.124 -2.425 -0.015 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 56 ATOM 56 C LIG 1 1.303 -2.453 2.054 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 0.309 -1.841 3.050 0.00 0.00 +0.002 C BRANCH 57 59 ATOM 58 C LIG 1 1.922 -1.377 4.967 0.00 0.00 +0.004 C ATOM 59 C LIG 1 0.850 -0.817 4.046 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 33 56 ENDBRANCH 1 33 TORSDOF 24