REMARK Name = BDB042322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.316 4.337 1.170 0.00 0.00 +0.009 C ATOM 2 C LIG 1 0.536 4.419 -0.352 0.00 0.00 +0.024 C ATOM 3 C LIG 1 1.893 3.853 -0.754 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.988 2.438 -0.392 0.00 0.00 -0.299 N ATOM 5 C LIG 1 2.505 1.541 -1.329 0.00 0.00 +0.246 C ATOM 6 O LIG 1 2.967 1.938 -2.404 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 1.420 2.046 0.902 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.175 3.238 1.825 0.00 0.00 +0.024 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.502 0.028 -0.977 0.00 0.00 +0.218 C ATOM 10 O LIG 1 2.341 -0.829 -2.110 0.00 0.00 -0.365 OA ATOM 11 C LIG 1 3.506 -0.945 -2.934 0.00 0.00 +0.176 C ATOM 12 C LIG 1 4.845 -0.739 -2.201 0.00 0.00 +0.112 C ATOM 13 N LIG 1 4.742 -1.198 -0.810 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 3.752 -0.333 -0.127 0.00 0.00 +0.125 C BRANCH 13 15 ATOM 15 C LIG 1 6.029 -1.220 -0.091 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 6.717 -2.621 -0.098 0.00 0.00 +0.085 C ATOM 17 N LIG 1 7.783 -2.773 0.930 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 8.205 -4.197 0.971 0.00 0.00 +0.103 C ATOM 19 C LIG 1 8.184 -4.980 -0.382 0.00 0.00 +0.065 C ATOM 20 C LIG 1 7.010 -5.959 -0.476 0.00 0.00 +0.025 C ATOM 21 N LIG 1 8.219 -4.114 -1.574 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 9.129 -3.660 -1.595 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 7.183 -3.061 -1.516 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 8.923 -1.845 0.752 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 9.899 -1.851 1.942 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.187 -1.371 1.737 0.00 0.00 -0.268 N ATOM 27 C LIG 1 11.781 -0.663 0.720 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.097 -0.531 0.935 0.00 0.00 +0.048 A ATOM 29 N LIG 1 13.916 0.110 0.051 0.00 0.00 -0.324 N ATOM 30 H LIG 1 14.914 0.164 0.210 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 13.459 0.668 -1.121 0.00 0.00 +0.253 A ATOM 32 C LIG 1 11.972 0.618 -1.332 0.00 0.00 +0.023 A ATOM 33 O LIG 1 14.226 1.174 -1.933 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 13.556 -1.173 2.211 0.00 0.00 +0.023 C ATOM 35 C LIG 1 14.462 -2.379 1.938 0.00 0.00 +0.019 C ATOM 36 C LIG 1 14.249 -0.181 3.150 0.00 0.00 +0.019 C ATOM 37 C LIG 1 11.201 -0.041 -0.440 0.00 0.00 +0.034 A ATOM 38 C LIG 1 12.193 -1.621 2.792 0.00 0.00 +0.126 C ATOM 39 O LIG 1 9.579 -2.303 3.047 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 11.430 1.308 -2.552 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 11.170 2.781 -2.325 0.00 0.00 -0.043 A ATOM 42 C LIG 1 9.923 3.219 -1.848 0.00 0.00 +0.007 A ATOM 43 C LIG 1 9.696 4.577 -1.611 0.00 0.00 +0.038 A ATOM 44 C LIG 1 10.714 5.494 -1.845 0.00 0.00 +0.123 A ATOM 45 F LIG 1 10.502 6.795 -1.611 0.00 0.00 -0.205 F ATOM 46 C LIG 1 11.954 5.080 -2.315 0.00 0.00 +0.038 A ATOM 47 C LIG 1 12.183 3.725 -2.556 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 9 BRANCH 1 48 ATOM 48 C LIG 1 -1.180 4.246 1.522 0.00 0.00 +0.108 C BRANCH 48 50 ATOM 49 C LIG 1 -2.028 1.979 2.061 0.00 0.00 +0.243 C ATOM 50 N LIG 1 -1.798 2.988 1.144 0.00 0.00 -0.313 N ATOM 51 H LIG 1 -2.000 2.828 0.166 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 -1.750 2.093 3.252 0.00 0.00 -0.273 OA BRANCH 49 55 ATOM 53 N LIG 1 -4.856 -0.573 1.653 0.00 0.00 -0.296 NA ATOM 54 C LIG 1 -4.174 0.729 1.796 0.00 0.00 +0.125 C ATOM 55 C LIG 1 -2.663 0.707 1.474 0.00 0.00 +0.217 C ATOM 56 O LIG 1 -1.973 -0.451 1.964 0.00 0.00 -0.365 OA ATOM 57 C LIG 1 -2.740 -1.152 2.949 0.00 0.00 +0.176 C ATOM 58 C LIG 1 -4.073 -1.630 2.340 0.00 0.00 +0.112 C BRANCH 53 59 ATOM 59 C LIG 1 -5.130 -0.914 0.245 0.00 0.00 +0.104 C BRANCH 59 65 ATOM 60 C LIG 1 -8.697 -4.269 1.548 0.00 0.00 +0.025 C ATOM 61 C LIG 1 -7.556 -3.403 2.100 0.00 0.00 +0.065 C ATOM 62 N LIG 1 -6.251 -3.840 1.568 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 -6.190 -4.856 1.597 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 -6.047 -3.370 0.192 0.00 0.00 +0.101 C ATOM 65 C LIG 1 -6.348 -1.864 -0.074 0.00 0.00 +0.085 C ATOM 66 N LIG 1 -7.690 -1.488 0.457 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 -7.830 -1.891 1.871 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 -8.001 -0.060 0.267 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 -9.482 0.260 0.537 0.00 0.00 +0.234 C ATOM 70 N LIG 1 -10.416 -0.266 -0.349 0.00 0.00 -0.268 N ATOM 71 C LIG 1 -11.767 -0.006 -0.365 0.00 0.00 +0.057 A ATOM 72 C LIG 1 -12.384 -0.652 -1.359 0.00 0.00 +0.048 A ATOM 73 N LIG 1 -13.725 -0.511 -1.584 0.00 0.00 -0.324 N ATOM 74 H LIG 1 -14.184 -1.006 -2.336 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 -14.528 0.307 -0.819 0.00 0.00 +0.253 A ATOM 76 C LIG 1 -13.841 1.057 0.289 0.00 0.00 +0.023 A ATOM 77 O LIG 1 -15.730 0.407 -1.036 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 -11.452 -1.495 -2.179 0.00 0.00 +0.023 C ATOM 79 C LIG 1 -11.818 -2.979 -2.105 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -11.389 -1.026 -3.635 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -12.521 0.864 0.494 0.00 0.00 +0.034 A ATOM 82 C LIG 1 -10.110 -1.216 -1.445 0.00 0.00 +0.126 C ATOM 83 O LIG 1 -9.770 0.992 1.489 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 -14.683 1.973 1.129 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 -14.728 3.384 0.583 0.00 0.00 -0.043 A ATOM 86 C LIG 1 -15.707 3.755 -0.350 0.00 0.00 +0.007 A ATOM 87 C LIG 1 -15.726 5.046 -0.879 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -14.763 5.964 -0.479 0.00 0.00 +0.123 A ATOM 89 F LIG 1 -14.777 7.202 -0.990 0.00 0.00 -0.205 F ATOM 90 C LIG 1 -13.782 5.617 0.441 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -13.762 4.327 0.971 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 59 65 ENDBRANCH 53 59 ENDBRANCH 49 55 ENDBRANCH 48 50 ENDBRANCH 1 48 TORSDOF 16