REMARK Name = BDB042235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.331 0.924 -0.195 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.141 0.942 -0.627 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.040 -0.135 -0.013 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -2.069 -0.103 1.518 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -3.018 -1.140 2.127 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -4.424 -0.622 2.462 0.00 0.00 +0.009 C BRANCH 6 7 ATOM 7 C LIG 1 -5.270 -0.146 1.281 0.00 0.00 +0.096 C BRANCH 7 8 ATOM 8 C LIG 1 -5.612 -1.247 0.294 0.00 0.00 +0.213 C ATOM 9 N LIG 1 -6.202 -0.770 -0.858 0.00 0.00 -0.311 N ATOM 10 H LIG 1 -6.648 0.138 -0.795 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -5.408 -2.438 0.499 0.00 0.00 -0.276 OA BRANCH 9 12 ATOM 12 C LIG 1 -6.773 -1.694 -1.839 0.00 0.00 +0.087 C ATOM 13 C LIG 1 -8.125 -2.263 -1.333 0.00 0.00 +0.106 C ATOM 14 N LIG 1 -9.191 -1.284 -1.607 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 -9.449 -1.209 -3.056 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -8.192 -1.425 -3.918 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -6.921 -0.987 -3.199 0.00 0.00 +0.025 C BRANCH 14 18 ATOM 18 C LIG 1 -10.439 -1.589 -0.874 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -10.404 -1.273 0.655 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -11.530 -1.833 1.447 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -11.569 -1.321 2.824 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -11.318 0.201 2.981 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -11.238 0.575 4.462 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -10.062 0.615 2.328 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -9.296 0.095 2.756 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -10.118 0.239 0.900 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -12.849 -1.997 0.818 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -13.642 -0.700 0.589 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -14.936 -0.650 1.101 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -15.835 0.382 0.948 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -17.027 0.088 1.482 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -18.081 0.953 1.408 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -18.979 0.720 1.810 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -18.001 2.174 0.774 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -16.669 2.514 0.165 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -18.965 2.930 0.721 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -17.065 -1.266 2.124 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -18.088 -2.193 1.458 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -17.322 -1.174 3.631 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -15.645 1.643 0.289 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -15.614 -1.747 1.834 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -13.139 0.222 -0.060 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -16.543 3.842 -0.523 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -16.850 3.764 -2.003 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -15.823 3.518 -2.931 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -16.110 3.417 -4.293 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -17.422 3.561 -4.727 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -17.698 3.459 -6.035 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -18.455 3.797 -3.827 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -18.170 3.896 -2.465 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 51 ATOM 51 C LIG 1 1.031 -0.404 -0.478 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 2.495 -0.446 -0.032 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 3.489 0.220 -0.990 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C LIG 1 3.762 1.698 -0.686 0.00 0.00 +0.009 C BRANCH 54 55 ATOM 55 C LIG 1 4.885 2.252 -1.566 0.00 0.00 +0.096 C BRANCH 55 58 ATOM 56 N LIG 1 7.055 1.403 -2.267 0.00 0.00 -0.311 N ATOM 57 H LIG 1 6.648 1.426 -3.195 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 6.232 1.669 -1.188 0.00 0.00 +0.213 C ATOM 59 O LIG 1 6.570 1.466 -0.026 0.00 0.00 -0.276 OA BRANCH 56 62 ATOM 60 N LIG 1 9.248 -1.621 -1.479 0.00 0.00 -0.299 NA ATOM 61 C LIG 1 8.032 -0.841 -1.795 0.00 0.00 +0.106 C ATOM 62 C LIG 1 8.293 0.657 -2.077 0.00 0.00 +0.087 C ATOM 63 C LIG 1 9.227 0.812 -3.284 0.00 0.00 +0.025 C ATOM 64 C LIG 1 10.205 -0.360 -3.410 0.00 0.00 +0.017 C ATOM 65 C LIG 1 10.462 -1.034 -2.060 0.00 0.00 +0.084 C BRANCH 60 66 ATOM 66 C LIG 1 9.369 -1.823 -0.020 0.00 0.00 +0.104 C BRANCH 66 72 ATOM 67 C LIG 1 13.493 -5.827 0.885 0.00 0.00 +0.025 C ATOM 68 C LIG 1 12.585 -4.754 0.282 0.00 0.00 +0.065 C ATOM 69 N LIG 1 11.193 -5.237 0.316 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 10.931 -5.406 1.286 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 10.313 -4.184 -0.225 0.00 0.00 +0.101 C ATOM 72 C LIG 1 10.460 -2.819 0.510 0.00 0.00 +0.085 C ATOM 73 N LIG 1 11.883 -2.330 0.516 0.00 0.00 -0.287 NA ATOM 74 C LIG 1 12.757 -3.412 1.043 0.00 0.00 +0.103 C BRANCH 73 75 ATOM 75 C LIG 1 12.014 -1.101 1.338 0.00 0.00 +0.181 C BRANCH 75 76 ATOM 76 C LIG 1 13.463 -0.664 1.616 0.00 0.00 +0.234 C ATOM 77 N LIG 1 14.222 -0.219 0.544 0.00 0.00 -0.268 N ATOM 78 C LIG 1 15.438 0.420 0.613 0.00 0.00 +0.057 A ATOM 79 C LIG 1 15.936 0.670 -0.602 0.00 0.00 +0.048 A ATOM 80 N LIG 1 17.119 1.335 -0.770 0.00 0.00 -0.324 N ATOM 81 H LIG 1 17.496 1.502 -1.693 0.00 0.00 +0.169 HD ATOM 82 C LIG 1 17.858 1.817 0.289 0.00 0.00 +0.253 A ATOM 83 C LIG 1 17.278 1.587 1.658 0.00 0.00 +0.023 A ATOM 84 O LIG 1 18.925 2.397 0.117 0.00 0.00 -0.268 OA ATOM 85 C LIG 1 15.066 0.150 -1.708 0.00 0.00 +0.023 C ATOM 86 C LIG 1 15.733 -1.025 -2.430 0.00 0.00 +0.019 C ATOM 87 C LIG 1 14.655 1.233 -2.708 0.00 0.00 +0.019 C ATOM 88 C LIG 1 16.134 0.882 1.780 0.00 0.00 +0.034 A ATOM 89 C LIG 1 13.840 -0.333 -0.880 0.00 0.00 +0.126 C ATOM 90 O LIG 1 13.880 -0.708 2.778 0.00 0.00 -0.274 OA BRANCH 83 91 ATOM 91 C LIG 1 18.010 2.175 2.830 0.00 0.00 +0.075 C BRANCH 91 92 ATOM 92 C LIG 1 17.573 3.598 3.119 0.00 0.00 -0.043 A ATOM 93 C LIG 1 16.469 3.847 3.953 0.00 0.00 +0.007 A ATOM 94 C LIG 1 16.036 5.155 4.177 0.00 0.00 +0.038 A ATOM 95 C LIG 1 16.700 6.212 3.569 0.00 0.00 +0.123 A ATOM 96 F LIG 1 16.275 7.465 3.784 0.00 0.00 -0.205 F ATOM 97 C LIG 1 17.794 5.987 2.741 0.00 0.00 +0.038 A ATOM 98 C LIG 1 18.228 4.679 2.512 0.00 0.00 +0.007 A ENDBRANCH 91 92 ENDBRANCH 83 91 ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 66 72 ENDBRANCH 60 66 ENDBRANCH 56 62 ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 27