REMARK Name = BDB060247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.198 0.071 -0.480 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.805 0.427 -0.281 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.486 0.715 -0.142 0.00 0.00 -0.300 N ATOM 4 H LIG 1 1.393 1.572 0.398 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.595 1.285 0.123 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.317 -0.864 -0.940 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 5.843 -0.726 -0.954 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.626 -0.645 -1.588 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.603 -0.051 -2.409 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 5.970 -1.032 0.232 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 7.085 -0.437 -1.841 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 8.894 0.095 -0.246 0.00 0.00 +0.234 C ATOM 13 N LIG 1 8.255 -0.831 -1.052 0.00 0.00 -0.302 N ATOM 14 H LIG 1 8.253 -1.785 -0.710 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 8.769 1.308 -0.389 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 9.705 -0.542 0.903 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 11.996 0.368 0.789 0.00 0.00 +0.234 C ATOM 18 N LIG 1 10.736 0.384 1.349 0.00 0.00 -0.302 N ATOM 19 H LIG 1 10.399 1.247 1.770 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 12.376 -0.560 0.077 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 12.901 1.556 1.210 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 16.197 0.749 -0.519 0.00 0.00 +0.109 C ATOM 23 C LIG 1 14.813 1.333 -0.396 0.00 0.00 +0.211 C ATOM 24 N LIG 1 14.297 1.254 0.880 0.00 0.00 -0.304 N ATOM 25 H LIG 1 14.718 0.545 1.465 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 14.238 1.820 -1.362 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 12.368 2.922 0.736 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 12.785 4.114 1.625 0.00 0.00 -0.015 C ATOM 29 C LIG 1 14.297 4.338 1.673 0.00 0.00 +0.007 C ATOM 30 C LIG 1 12.094 5.387 1.127 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 8.771 -0.974 2.033 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 8.071 0.204 2.656 0.00 0.00 +0.307 C ATOM 33 O LIG 1 8.662 1.022 3.351 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 6.759 0.300 2.383 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 6.395 -0.371 1.754 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 7.061 -1.181 -3.182 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 6.978 -2.705 -3.054 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 6.847 -3.351 -4.405 0.00 0.00 +0.305 C ATOM 39 O LIG 1 6.244 -2.907 -5.367 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 7.439 -4.559 -4.455 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 7.280 -4.877 -5.369 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 3.239 -2.145 -0.089 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 3.604 -2.024 1.401 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 4.648 -3.023 1.835 0.00 0.00 +0.305 C ATOM 45 O LIG 1 5.635 -2.793 2.516 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 4.373 -4.284 1.445 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 5.080 -4.816 1.866 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 -0.266 -0.973 0.551 0.00 0.00 +0.236 C ATOM 49 N LIG 1 -1.602 -1.325 0.473 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -2.098 -1.103 -0.390 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 0.490 -1.453 1.391 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -2.073 -2.442 1.278 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 -3.588 -2.621 1.340 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -4.341 -1.537 0.959 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -3.898 -0.654 0.724 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -4.100 -3.654 1.769 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -5.801 -1.570 1.046 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 -6.366 -0.627 -0.036 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -7.681 -0.868 -0.361 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -8.255 -1.324 0.342 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -5.680 0.234 -0.587 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -8.421 -0.070 -1.340 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -9.266 0.989 -0.596 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -9.943 1.889 -1.396 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -10.108 1.648 -2.366 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -9.340 1.040 0.633 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -10.886 2.847 -0.800 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 -12.166 2.038 -0.527 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -13.050 1.839 -1.356 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -12.192 1.397 0.684 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -12.905 0.688 0.787 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -11.293 1.199 1.128 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -11.121 4.018 -1.764 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -11.689 5.290 -1.095 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -13.087 5.104 -0.506 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -11.707 6.436 -2.112 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 -9.262 -0.975 -2.264 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -10.321 -1.802 -1.565 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -9.984 -2.997 -0.912 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -10.955 -3.741 -0.243 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -12.279 -3.309 -0.230 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -12.632 -2.138 -0.894 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -11.659 -1.390 -1.559 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 -6.274 -1.189 2.462 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 C LIG 1 -7.642 -1.724 2.819 0.00 0.00 -0.042 A ATOM 86 C LIG 1 -7.875 -3.105 2.890 0.00 0.00 +0.042 A ATOM 87 C LIG 1 -9.144 -3.582 3.200 0.00 0.00 +0.124 A ATOM 88 F LIG 1 -9.361 -4.903 3.241 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -10.193 -2.710 3.459 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -9.967 -1.337 3.420 0.00 0.00 +0.003 A ATOM 91 C LIG 1 -8.698 -0.847 3.102 0.00 0.00 +0.004 A ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 92 ATOM 92 C LIG 1 -0.017 -0.332 -1.960 0.00 0.00 +0.141 C ATOM 93 C LIG 1 0.079 -1.818 -2.301 0.00 0.00 +0.040 C BRANCH 92 94 ATOM 94 O LIG 1 -1.345 0.077 -2.337 0.00 0.00 -0.390 OA ATOM 95 H LIG 1 -1.399 0.055 -3.311 0.00 0.00 +0.210 HD ENDBRANCH 92 94 ENDBRANCH 1 92 TORSDOF 39