REMARK Name = BDB042269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.637 2.776 -0.213 0.00 0.00 -0.022 A ATOM 2 C LIG 1 -0.406 1.836 -0.254 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -1.478 1.983 -1.152 0.00 0.00 -0.022 A ATOM 4 C LIG 1 -1.452 3.052 -2.064 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -0.406 3.979 -2.044 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.620 3.854 -1.109 0.00 0.00 +0.006 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.640 1.013 -1.165 0.00 0.00 +0.195 C BRANCH 7 8 ATOM 8 O LIG 1 -2.874 0.357 0.085 0.00 0.00 -0.373 OA BRANCH 8 9 ATOM 9 C LIG 1 -3.476 1.220 1.061 0.00 0.00 +0.193 C BRANCH 9 10 ATOM 10 C LIG 1 -3.730 0.423 2.352 0.00 0.00 +0.158 C ATOM 11 O LIG 1 -3.839 1.373 3.433 0.00 0.00 -0.372 OA ATOM 12 C LIG 1 -4.904 1.064 4.330 0.00 0.00 +0.175 C ATOM 13 C LIG 1 -6.250 0.984 3.593 0.00 0.00 +0.112 C ATOM 14 N LIG 1 -6.233 0.190 2.343 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -4.951 -0.531 2.215 0.00 0.00 +0.118 C BRANCH 14 16 ATOM 16 C LIG 1 -7.390 -0.719 2.213 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -8.814 -0.139 1.854 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -8.941 0.727 0.650 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -8.460 2.085 0.915 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -9.205 2.749 2.112 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -10.637 3.153 1.724 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -9.212 1.931 3.347 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -9.906 2.304 3.994 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -9.540 0.527 3.063 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -8.432 0.143 -0.596 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -9.421 -0.939 -1.059 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -10.520 -0.442 -1.729 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -11.805 -0.429 -1.271 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -12.627 0.161 -2.143 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -13.939 0.377 -1.848 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -14.556 0.833 -2.509 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -14.488 0.052 -0.623 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -13.568 -0.643 0.353 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -15.651 0.337 -0.356 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -11.918 0.599 -3.398 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -11.958 2.123 -3.566 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.476 -0.102 -4.646 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -12.282 -0.861 0.007 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -10.466 0.119 -3.085 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -9.298 -2.124 -0.750 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -14.137 -0.994 1.700 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -14.914 -2.294 1.713 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -14.251 -3.525 1.874 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -14.980 -4.720 1.881 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -16.363 -4.685 1.724 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -17.056 -5.833 1.735 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -17.030 -3.480 1.563 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -16.308 -2.283 1.558 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 49 ATOM 49 C LIG 1 1.693 2.663 0.862 0.00 0.00 +0.195 C BRANCH 49 50 ATOM 50 O LIG 1 2.966 3.172 0.453 0.00 0.00 -0.373 OA BRANCH 50 51 ATOM 51 C LIG 1 3.733 2.273 -0.369 0.00 0.00 +0.193 C BRANCH 51 54 ATOM 52 N LIG 1 5.633 -0.573 -1.008 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 5.748 0.642 -0.168 0.00 0.00 +0.118 C ATOM 54 C LIG 1 4.442 1.184 0.476 0.00 0.00 +0.158 C ATOM 55 O LIG 1 3.562 0.091 0.804 0.00 0.00 -0.372 OA ATOM 56 C LIG 1 3.211 -0.728 -0.322 0.00 0.00 +0.175 C ATOM 57 C LIG 1 4.243 -0.727 -1.464 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 6.067 -1.786 -0.267 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 10.254 -5.252 -1.305 0.00 0.00 +0.025 C ATOM 60 C LIG 1 9.003 -4.445 -0.951 0.00 0.00 +0.065 C ATOM 61 N LIG 1 9.112 -3.963 0.435 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 9.865 -3.255 0.448 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 7.867 -3.249 0.742 0.00 0.00 +0.101 C ATOM 64 C LIG 1 7.618 -1.991 -0.153 0.00 0.00 +0.085 C ATOM 65 N LIG 1 8.223 -2.015 -1.507 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 8.741 -3.305 -1.984 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 9.116 -0.875 -1.787 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 10.499 -0.975 -1.109 0.00 0.00 +0.234 C ATOM 69 N LIG 1 11.521 -0.241 -1.700 0.00 0.00 -0.268 N ATOM 70 C LIG 1 12.838 -0.208 -1.299 0.00 0.00 +0.057 A ATOM 71 C LIG 1 13.586 0.563 -2.100 0.00 0.00 +0.048 A ATOM 72 N LIG 1 14.928 0.724 -1.904 0.00 0.00 -0.324 N ATOM 73 H LIG 1 15.487 1.283 -2.538 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 15.606 0.124 -0.862 0.00 0.00 +0.253 A ATOM 75 C LIG 1 14.769 -0.705 0.078 0.00 0.00 +0.023 A ATOM 76 O LIG 1 16.819 0.251 -0.730 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 12.802 1.170 -3.224 0.00 0.00 +0.023 C ATOM 78 C LIG 1 13.270 0.646 -4.591 0.00 0.00 +0.019 C ATOM 79 C LIG 1 12.844 2.701 -3.197 0.00 0.00 +0.019 C ATOM 80 C LIG 1 13.451 -0.861 -0.178 0.00 0.00 +0.034 A ATOM 81 C LIG 1 11.376 0.642 -2.882 0.00 0.00 +0.126 C ATOM 82 O LIG 1 10.679 -1.688 -0.116 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 15.470 -1.363 1.235 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 15.598 -0.449 2.439 0.00 0.00 -0.043 A ATOM 85 C LIG 1 14.519 -0.267 3.319 0.00 0.00 +0.007 A ATOM 86 C LIG 1 14.639 0.589 4.414 0.00 0.00 +0.038 A ATOM 87 C LIG 1 15.836 1.262 4.632 0.00 0.00 +0.123 A ATOM 88 F LIG 1 15.946 2.085 5.683 0.00 0.00 -0.205 F ATOM 89 C LIG 1 16.915 1.099 3.773 0.00 0.00 +0.038 A ATOM 90 C LIG 1 16.796 0.247 2.673 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20