REMARK Name = BDB042372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.111 -1.268 -0.583 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.979 -2.050 -0.993 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.133 -1.446 -1.498 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.224 -0.053 -1.607 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -1.127 0.726 -1.216 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.022 0.126 -0.698 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.488 0.589 -2.108 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -4.029 1.505 -1.137 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -3.676 2.458 -1.106 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -4.747 1.075 -0.041 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -5.101 -0.089 0.122 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.977 2.197 0.988 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -5.117 3.495 0.391 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -6.433 3.686 -0.145 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -7.498 3.527 0.955 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -7.479 2.205 1.615 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -6.089 1.886 2.014 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -8.132 1.171 0.786 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.371 -0.211 1.478 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.053 -1.218 0.602 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -9.187 -2.484 1.368 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.887 -2.325 2.748 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -9.901 -3.657 3.499 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -9.229 -1.312 3.597 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -8.294 -1.651 3.830 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -9.070 -0.044 2.859 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -10.361 -0.759 0.066 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.980 -1.749 -0.938 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -12.359 -1.756 -1.103 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.357 -0.887 -0.735 0.00 0.00 +0.060 A ATOM 31 C LIG 1 -14.561 -1.403 -1.015 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.721 -0.742 -0.730 0.00 0.00 -0.321 N ATOM 33 H LIG 1 -16.624 -1.172 -0.888 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.744 0.506 -0.149 0.00 0.00 +0.292 A ATOM 35 C LIG 1 -14.391 1.157 0.048 0.00 0.00 +0.194 A ATOM 36 O LIG 1 -16.800 1.034 0.173 0.00 0.00 -0.264 OA ATOM 37 C LIG 1 -14.493 -2.760 -1.657 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -15.191 -2.788 -3.020 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -15.054 -3.845 -0.734 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.271 0.450 -0.206 0.00 0.00 +0.077 A ATOM 41 C LIG 1 -12.960 -2.897 -1.822 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.283 -2.547 -1.575 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 O LIG 1 -14.307 2.469 0.500 0.00 0.00 -0.451 OA BRANCH 43 44 ATOM 44 C LIG 1 -15.007 3.426 -0.196 0.00 0.00 +0.129 A ATOM 45 C LIG 1 -15.055 3.475 -1.592 0.00 0.00 +0.047 A ATOM 46 C LIG 1 -15.758 4.495 -2.234 0.00 0.00 +0.019 A ATOM 47 C LIG 1 -16.413 5.465 -1.473 0.00 0.00 +0.018 A ATOM 48 BR LIG 1 -17.383 6.838 -2.337 0.00 0.00 -0.050 Br ATOM 49 C LIG 1 -16.362 5.429 -0.079 0.00 0.00 +0.019 A ATOM 50 C LIG 1 -15.643 4.412 0.558 0.00 0.00 +0.047 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 1.322 -1.922 0.031 0.00 0.00 +0.139 C BRANCH 51 53 ATOM 52 C LIG 1 3.674 -1.180 0.229 0.00 0.00 +0.243 C ATOM 53 N LIG 1 2.550 -1.413 -0.540 0.00 0.00 -0.309 N ATOM 54 H LIG 1 2.552 -1.069 -1.487 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 3.737 -1.433 1.430 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 7.236 0.183 -0.406 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 6.008 -0.214 0.335 0.00 0.00 +0.125 C ATOM 58 C LIG 1 4.854 -0.643 -0.590 0.00 0.00 +0.217 C ATOM 59 O LIG 1 4.418 0.416 -1.468 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 5.453 1.390 -1.713 0.00 0.00 +0.176 C ATOM 61 C LIG 1 6.854 0.747 -1.728 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 8.186 -0.940 -0.580 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 10.181 -3.819 2.950 0.00 0.00 +0.025 C ATOM 64 C LIG 1 9.092 -3.629 1.889 0.00 0.00 +0.065 C ATOM 65 N LIG 1 8.202 -2.519 2.273 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 7.330 -2.617 1.763 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 8.803 -1.207 1.954 0.00 0.00 +0.101 C ATOM 68 C LIG 1 9.323 -1.045 0.497 0.00 0.00 +0.085 C ATOM 69 N LIG 1 10.313 -2.141 0.257 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 9.706 -3.466 0.468 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 11.049 -2.066 -1.013 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 11.898 -0.787 -1.109 0.00 0.00 +0.234 C ATOM 73 N LIG 1 12.972 -0.686 -0.232 0.00 0.00 -0.268 N ATOM 74 C LIG 1 13.878 0.349 -0.144 0.00 0.00 +0.060 A ATOM 75 C LIG 1 14.827 0.098 0.762 0.00 0.00 +0.048 A ATOM 76 N LIG 1 15.835 0.982 1.022 0.00 0.00 -0.321 N ATOM 77 H LIG 1 16.543 0.781 1.718 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 15.939 2.204 0.382 0.00 0.00 +0.292 A ATOM 79 C LIG 1 14.870 2.498 -0.658 0.00 0.00 +0.194 A ATOM 80 O LIG 1 16.841 2.982 0.676 0.00 0.00 -0.264 OA ATOM 81 C LIG 1 14.654 -1.231 1.437 0.00 0.00 +0.023 C ATOM 82 C LIG 1 14.536 -1.103 2.960 0.00 0.00 +0.019 C ATOM 83 C LIG 1 15.784 -2.200 1.066 0.00 0.00 +0.019 C ATOM 84 C LIG 1 13.897 1.590 -0.868 0.00 0.00 +0.077 A ATOM 85 C LIG 1 13.308 -1.682 0.814 0.00 0.00 +0.126 C ATOM 86 O LIG 1 11.617 0.058 -1.963 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 O LIG 1 14.840 3.721 -1.320 0.00 0.00 -0.451 OA BRANCH 87 88 ATOM 88 C LIG 1 16.004 4.160 -1.902 0.00 0.00 +0.129 A ATOM 89 C LIG 1 16.429 5.455 -1.605 0.00 0.00 +0.047 A ATOM 90 C LIG 1 17.587 5.962 -2.198 0.00 0.00 +0.019 A ATOM 91 C LIG 1 18.299 5.175 -3.102 0.00 0.00 +0.018 A ATOM 92 BR LIG 1 19.863 5.856 -3.914 0.00 0.00 -0.050 Br ATOM 93 C LIG 1 17.868 3.884 -3.415 0.00 0.00 +0.019 A ATOM 94 C LIG 1 16.712 3.375 -2.817 0.00 0.00 +0.047 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 18