REMARK Name = BDB042242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.572 2.549 0.008 0.00 0.00 +0.070 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.773 2.119 -0.536 0.00 0.00 -0.043 A ATOM 3 C LIG 1 1.471 2.967 -1.409 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.747 2.625 -1.864 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.355 1.446 -1.436 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.659 0.578 -0.598 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.385 0.921 -0.137 0.00 0.00 +0.007 A BRANCH 5 8 ATOM 8 O LIG 1 4.609 1.212 -1.926 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 5.537 0.614 -1.007 0.00 0.00 +0.261 C BRANCH 9 10 ATOM 10 C LIG 1 5.949 -0.774 -1.511 0.00 0.00 +0.170 C ATOM 11 O LIG 1 6.836 -0.621 -2.634 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 7.176 -1.887 -3.217 0.00 0.00 +0.175 C ATOM 13 C LIG 1 7.098 -3.070 -2.231 0.00 0.00 +0.112 C ATOM 14 N LIG 1 7.475 -2.732 -0.845 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 6.675 -1.562 -0.391 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 8.925 -2.440 -0.753 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 9.474 -2.561 0.709 0.00 0.00 +0.085 C ATOM 18 N LIG 1 10.817 -1.915 0.871 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 11.398 -2.273 2.192 0.00 0.00 +0.103 C ATOM 20 C LIG 1 11.418 -3.796 2.468 0.00 0.00 +0.065 C ATOM 21 C LIG 1 12.013 -4.083 3.846 0.00 0.00 +0.025 C ATOM 22 N LIG 1 10.065 -4.372 2.406 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 9.485 -3.925 3.115 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 9.487 -4.078 1.085 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 10.696 -0.433 0.776 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 12.041 0.291 0.942 0.00 0.00 +0.234 C ATOM 27 N LIG 1 12.958 0.164 -0.092 0.00 0.00 -0.268 N ATOM 28 C LIG 1 14.180 0.787 -0.185 0.00 0.00 +0.057 A ATOM 29 C LIG 1 14.804 0.489 -1.329 0.00 0.00 +0.048 A ATOM 30 N LIG 1 16.021 1.023 -1.644 0.00 0.00 -0.324 N ATOM 31 H LIG 1 16.485 0.794 -2.514 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 16.683 1.908 -0.818 0.00 0.00 +0.253 A ATOM 33 C LIG 1 15.987 2.259 0.468 0.00 0.00 +0.023 A ATOM 34 O LIG 1 17.779 2.368 -1.120 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 14.016 -0.447 -2.198 0.00 0.00 +0.023 C ATOM 36 C LIG 1 14.767 -1.754 -2.465 0.00 0.00 +0.019 C ATOM 37 C LIG 1 13.605 0.218 -3.517 0.00 0.00 +0.019 C ATOM 38 C LIG 1 14.798 1.687 0.749 0.00 0.00 +0.034 A ATOM 39 C LIG 1 12.777 -0.690 -1.290 0.00 0.00 +0.126 C ATOM 40 O LIG 1 12.227 0.970 1.957 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 16.684 3.210 1.397 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 16.321 4.655 1.137 0.00 0.00 -0.043 A ATOM 43 C LIG 1 17.096 5.438 0.269 0.00 0.00 +0.007 A ATOM 44 C LIG 1 16.747 6.765 0.015 0.00 0.00 +0.038 A ATOM 45 C LIG 1 15.623 7.308 0.623 0.00 0.00 +0.123 A ATOM 46 F LIG 1 15.288 8.581 0.379 0.00 0.00 -0.205 F ATOM 47 C LIG 1 14.835 6.546 1.478 0.00 0.00 +0.038 A ATOM 48 C LIG 1 15.181 5.219 1.733 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 5 8 ENDBRANCH 1 2 BRANCH 1 52 ATOM 49 C LIG 1 -3.559 -0.573 0.335 0.00 0.00 +0.121 A ATOM 50 C LIG 1 -3.022 0.014 1.478 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -2.056 1.020 1.370 0.00 0.00 +0.007 A ATOM 52 C LIG 1 -1.614 1.458 0.115 0.00 0.00 -0.043 A ATOM 53 C LIG 1 -2.160 0.873 -1.032 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -3.125 -0.133 -0.918 0.00 0.00 +0.046 A BRANCH 49 55 ATOM 55 O LIG 1 -4.507 -1.555 0.292 0.00 0.00 -0.489 OA BRANCH 55 56 ATOM 56 C LIG 1 -4.922 -2.183 1.510 0.00 0.00 +0.261 C BRANCH 56 59 ATOM 57 N LIG 1 -8.523 -0.831 1.578 0.00 0.00 -0.296 NA ATOM 58 C LIG 1 -7.312 -1.442 1.004 0.00 0.00 +0.119 C ATOM 59 C LIG 1 -6.207 -1.561 2.082 0.00 0.00 +0.170 C ATOM 60 O LIG 1 -5.896 -0.323 2.750 0.00 0.00 -0.371 OA ATOM 61 C LIG 1 -6.691 0.773 2.298 0.00 0.00 +0.175 C ATOM 62 C LIG 1 -8.192 0.434 2.269 0.00 0.00 +0.112 C BRANCH 57 63 ATOM 63 C LIG 1 -9.621 -0.662 0.611 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 -10.465 -5.296 -0.735 0.00 0.00 +0.025 C ATOM 65 C LIG 1 -11.648 -4.357 -0.477 0.00 0.00 +0.065 C ATOM 66 N LIG 1 -11.675 -3.907 0.926 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 -12.537 -3.364 1.026 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -10.575 -2.955 1.201 0.00 0.00 +0.101 C ATOM 69 C LIG 1 -10.206 -1.988 0.027 0.00 0.00 +0.085 C ATOM 70 N LIG 1 -11.383 -1.832 -0.877 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -11.689 -3.163 -1.480 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 -11.187 -0.810 -1.930 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 -12.352 -0.743 -2.922 0.00 0.00 +0.234 C ATOM 74 N LIG 1 -13.610 -0.309 -2.542 0.00 0.00 -0.268 N ATOM 75 C LIG 1 -14.146 0.168 -1.368 0.00 0.00 +0.057 A ATOM 76 C LIG 1 -15.462 0.386 -1.494 0.00 0.00 +0.048 A ATOM 77 N LIG 1 -16.229 0.840 -0.458 0.00 0.00 -0.324 N ATOM 78 H LIG 1 -17.228 0.970 -0.564 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 -15.717 1.104 0.792 0.00 0.00 +0.253 A ATOM 80 C LIG 1 -14.234 0.920 0.941 0.00 0.00 +0.023 A ATOM 81 O LIG 1 -16.435 1.461 1.719 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 -15.993 0.062 -2.858 0.00 0.00 +0.023 C ATOM 83 C LIG 1 -16.605 1.286 -3.544 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -17.000 -1.093 -2.815 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -13.521 0.454 -0.107 0.00 0.00 +0.034 A ATOM 86 C LIG 1 -14.683 -0.370 -3.558 0.00 0.00 +0.126 C ATOM 87 O LIG 1 -12.143 -1.106 -4.089 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 -13.631 1.234 2.281 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 -13.287 2.699 2.441 0.00 0.00 -0.043 A ATOM 90 C LIG 1 -14.226 3.593 2.981 0.00 0.00 +0.007 A ATOM 91 C LIG 1 -13.924 4.949 3.103 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -12.684 5.414 2.683 0.00 0.00 +0.123 A ATOM 93 F LIG 1 -12.394 6.717 2.796 0.00 0.00 -0.205 F ATOM 94 C LIG 1 -11.741 4.548 2.142 0.00 0.00 +0.038 A ATOM 95 C LIG 1 -12.041 3.191 2.018 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 1 52 TORSDOF 20