REMARK Name = BDB060218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.343 1.344 -0.359 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.230 1.598 0.412 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.207 0.840 0.926 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.836 2.181 -1.115 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.496 2.885 0.350 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 C LIG 1 1.898 2.621 -0.235 0.00 0.00 +0.236 C ATOM 7 N LIG 1 1.912 1.849 -1.377 0.00 0.00 -0.305 N ATOM 8 H LIG 1 1.046 1.432 -1.719 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.936 3.082 0.239 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 3.135 1.553 -2.116 0.00 0.00 +0.200 C BRANCH 10 11 ATOM 11 C LIG 1 3.966 0.436 -1.472 0.00 0.00 +0.231 C ATOM 12 N LIG 1 4.274 0.661 -0.143 0.00 0.00 -0.303 N ATOM 13 H LIG 1 4.166 1.635 0.141 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.369 -0.531 -2.114 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 5.267 -0.115 0.593 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LIG 1 6.702 0.314 0.193 0.00 0.00 +0.234 C ATOM 17 N LIG 1 7.683 -0.105 1.067 0.00 0.00 -0.302 N ATOM 18 H LIG 1 7.415 -0.412 1.996 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 6.960 0.990 -0.801 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 9.077 0.332 0.914 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 9.860 -0.579 1.871 0.00 0.00 +0.234 C ATOM 22 N LIG 1 10.620 -1.597 1.384 0.00 0.00 -0.302 N ATOM 23 H LIG 1 11.018 -2.202 2.101 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 9.705 -0.493 3.095 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 10.891 -1.985 0.003 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LIG 1 11.214 -3.489 -0.027 0.00 0.00 +0.231 C ATOM 27 O LIG 1 11.359 -4.167 0.987 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 11.334 -4.061 -1.260 0.00 0.00 -0.328 N ATOM 29 H LIG 1 11.209 -3.564 -2.134 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 11.532 -5.053 -1.294 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 11.988 -1.135 -0.663 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 13.453 -1.404 -0.249 0.00 0.00 -0.015 C ATOM 33 C LIG 1 14.379 -0.499 -1.073 0.00 0.00 +0.007 C ATOM 34 C LIG 1 13.720 -1.188 1.238 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 35 ATOM 35 C LIG 1 9.242 1.806 1.315 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 10.582 2.369 0.906 0.00 0.00 -0.045 A ATOM 37 C LIG 1 11.641 2.434 1.820 0.00 0.00 +0.004 A ATOM 38 C LIG 1 12.878 2.953 1.431 0.00 0.00 +0.000 A ATOM 39 C LIG 1 13.067 3.407 0.125 0.00 0.00 +0.000 A ATOM 40 C LIG 1 12.021 3.339 -0.794 0.00 0.00 +0.000 A ATOM 41 C LIG 1 10.784 2.820 -0.406 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 20 35 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 42 ATOM 42 C LIG 1 5.073 -1.638 0.531 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 3.699 -2.070 1.047 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 3.267 -3.402 0.489 0.00 0.00 +0.305 C ATOM 45 O LIG 1 2.230 -3.566 -0.141 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 4.096 -4.422 0.796 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 4.861 -4.167 1.345 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 15 42 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 48 ATOM 48 C LIG 1 0.566 3.525 1.752 0.00 0.00 +0.141 C ATOM 49 C LIG 1 0.971 4.994 1.717 0.00 0.00 +0.040 C BRANCH 48 50 ATOM 50 O LIG 1 -0.716 3.473 2.396 0.00 0.00 -0.390 OA ATOM 51 H LIG 1 -1.157 2.656 2.107 0.00 0.00 +0.210 HD ENDBRANCH 48 50 ENDBRANCH 5 48 ENDBRANCH 2 5 BRANCH 1 52 ATOM 52 C LIG 1 -1.914 -0.088 -0.226 0.00 0.00 +0.159 C BRANCH 52 54 ATOM 53 C LIG 1 -4.291 -0.774 -0.126 0.00 0.00 +0.234 C ATOM 54 N LIG 1 -3.275 -0.085 -0.743 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -3.488 0.580 -1.484 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -4.083 -1.554 0.802 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 -5.709 -0.494 -0.677 0.00 0.00 +0.159 C BRANCH 57 59 ATOM 58 C LIG 1 -7.982 -1.483 -0.410 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -6.668 -1.394 -0.033 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -6.290 -2.039 0.669 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -8.449 -0.826 -1.345 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 -8.866 -2.447 0.419 0.00 0.00 +0.169 C BRANCH 62 64 ATOM 63 C LIG 1 -10.894 -1.089 0.736 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -10.239 -2.093 0.039 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -10.409 -2.070 -0.964 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -10.574 -0.747 1.872 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 C LIG 1 -11.999 -0.380 -0.072 0.00 0.00 +0.159 C BRANCH 67 70 ATOM 68 C LIG 1 -10.875 1.953 -2.842 0.00 0.00 +0.109 C ATOM 69 C LIG 1 -11.845 1.251 -1.932 0.00 0.00 +0.211 C ATOM 70 N LIG 1 -11.292 0.216 -1.215 0.00 0.00 -0.304 N ATOM 71 H LIG 1 -10.272 0.191 -1.199 0.00 0.00 +0.149 HD ATOM 72 O LIG 1 -13.020 1.590 -1.857 0.00 0.00 -0.276 OA ENDBRANCH 67 70 BRANCH 67 73 ATOM 73 C LIG 1 -13.126 -1.321 -0.531 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -14.132 -1.780 0.546 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -13.518 -2.718 1.583 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -14.837 -0.613 1.242 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 63 67 ENDBRANCH 62 64 BRANCH 62 77 ATOM 77 C LIG 1 -8.580 -3.901 0.077 0.00 0.00 +0.152 C BRANCH 77 78 ATOM 78 C LIG 1 -7.530 -4.434 1.002 0.00 0.00 +0.307 C ATOM 79 O LIG 1 -6.512 -3.847 1.337 0.00 0.00 -0.251 OA BRANCH 78 80 ATOM 80 O LIG 1 -7.800 -5.672 1.457 0.00 0.00 -0.481 OA ATOM 81 H LIG 1 -7.043 -5.894 2.042 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 58 62 ENDBRANCH 57 59 BRANCH 57 82 ATOM 82 C LIG 1 -6.090 0.993 -0.519 0.00 0.00 +0.032 C BRANCH 82 83 ATOM 83 C LIG 1 -6.314 1.408 0.940 0.00 0.00 +0.003 C BRANCH 83 84 ATOM 84 C LIG 1 -6.691 2.884 1.109 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 C LIG 1 -7.914 3.364 0.320 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 N LIG 1 -9.126 2.615 0.618 0.00 0.00 -0.330 NA ATOM 87 H LIG 1 -9.325 2.665 1.620 0.00 0.00 +0.118 HD ATOM 88 H LIG 1 -8.982 1.621 0.429 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 57 82 ENDBRANCH 53 57 ENDBRANCH 52 54 BRANCH 52 89 ATOM 89 C LIG 1 -1.010 -1.141 -0.891 0.00 0.00 +0.043 C BRANCH 89 90 ATOM 90 C LIG 1 -1.220 -1.371 -2.390 0.00 0.00 +0.123 C BRANCH 90 91 ATOM 91 C LIG 1 -1.283 -0.107 -3.200 0.00 0.00 +0.305 C ATOM 92 O LIG 1 -2.218 0.247 -3.902 0.00 0.00 -0.251 OA BRANCH 91 93 ATOM 93 O LIG 1 -0.190 0.666 -3.074 0.00 0.00 -0.481 OA ATOM 94 H LIG 1 -0.420 1.441 -3.643 0.00 0.00 +0.295 HD ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 52 89 ENDBRANCH 1 52 TORSDOF 42