REMARK Name = BDB042326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.438 1.113 -4.039 0.00 0.00 +0.149 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.245 1.014 -5.299 0.00 0.00 -0.389 OA ATOM 3 H LIG 1 0.324 0.481 -5.889 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.694 1.995 -4.189 0.00 0.00 +0.137 C BRANCH 4 5 ATOM 5 N LIG 1 2.652 1.798 -3.120 0.00 0.00 -0.311 N ATOM 6 H LIG 1 2.478 2.200 -2.200 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 3.608 0.801 -3.150 0.00 0.00 +0.243 C ATOM 8 O LIG 1 3.803 0.086 -4.135 0.00 0.00 -0.273 OA BRANCH 7 9 ATOM 9 C LIG 1 4.445 0.729 -1.858 0.00 0.00 +0.217 C ATOM 10 O LIG 1 3.677 1.265 -0.766 0.00 0.00 -0.365 OA ATOM 11 C LIG 1 4.256 0.990 0.520 0.00 0.00 +0.176 C ATOM 12 C LIG 1 5.616 0.271 0.487 0.00 0.00 +0.112 C ATOM 13 N LIG 1 5.514 -0.972 -0.287 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 4.911 -0.725 -1.614 0.00 0.00 +0.125 C BRANCH 13 15 ATOM 15 C LIG 1 6.785 -1.709 -0.388 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.338 -2.288 0.953 0.00 0.00 +0.085 C ATOM 17 N LIG 1 8.596 -3.099 0.861 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 8.273 -4.532 0.746 0.00 0.00 +0.103 C ATOM 19 C LIG 1 7.538 -5.053 2.018 0.00 0.00 +0.065 C ATOM 20 C LIG 1 8.546 -5.597 3.033 0.00 0.00 +0.025 C ATOM 21 N LIG 1 6.713 -4.025 2.692 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 7.332 -3.482 3.302 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 6.196 -3.080 1.683 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 9.590 -2.663 -0.135 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 10.287 -1.331 0.250 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.636 -1.229 -0.102 0.00 0.00 -0.268 N ATOM 27 C LIG 1 12.496 -0.201 0.214 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.697 -0.370 -0.352 0.00 0.00 +0.048 A ATOM 29 N LIG 1 14.719 0.510 -0.153 0.00 0.00 -0.324 N ATOM 30 H LIG 1 15.625 0.376 -0.582 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 14.598 1.625 0.645 0.00 0.00 +0.253 A ATOM 32 C LIG 1 13.247 1.846 1.273 0.00 0.00 +0.023 A ATOM 33 O LIG 1 15.547 2.381 0.827 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 13.783 -1.611 -1.190 0.00 0.00 +0.023 C ATOM 35 C LIG 1 14.896 -2.557 -0.729 0.00 0.00 +0.019 C ATOM 36 C LIG 1 13.955 -1.280 -2.677 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.264 0.947 1.053 0.00 0.00 +0.034 A ATOM 38 C LIG 1 12.383 -2.219 -0.914 0.00 0.00 +0.126 C ATOM 39 O LIG 1 9.660 -0.413 0.786 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 13.096 3.046 2.164 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 12.742 4.304 1.400 0.00 0.00 -0.043 A ATOM 42 C LIG 1 13.757 5.148 0.917 0.00 0.00 +0.007 A ATOM 43 C LIG 1 13.436 6.300 0.197 0.00 0.00 +0.038 A ATOM 44 C LIG 1 12.104 6.610 -0.043 0.00 0.00 +0.123 A ATOM 45 F LIG 1 11.802 7.714 -0.741 0.00 0.00 -0.205 F ATOM 46 C LIG 1 11.085 5.782 0.414 0.00 0.00 +0.038 A ATOM 47 C LIG 1 11.401 4.626 1.132 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 7 9 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 48 ATOM 48 C LIG 1 -0.537 1.717 -3.015 0.00 0.00 +0.137 C BRANCH 48 50 ATOM 49 C LIG 1 -2.517 1.008 -1.709 0.00 0.00 +0.243 C ATOM 50 N LIG 1 -1.713 0.887 -2.824 0.00 0.00 -0.311 N ATOM 51 H LIG 1 -2.134 0.440 -3.638 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 -2.220 1.708 -0.741 0.00 0.00 -0.273 OA BRANCH 49 55 ATOM 53 N LIG 1 -5.552 -0.950 -0.397 0.00 0.00 -0.296 NA ATOM 54 C LIG 1 -4.306 -0.152 -0.392 0.00 0.00 +0.125 C ATOM 55 C LIG 1 -3.842 0.238 -1.810 0.00 0.00 +0.217 C ATOM 56 O LIG 1 -3.711 -0.866 -2.729 0.00 0.00 -0.365 OA ATOM 57 C LIG 1 -4.135 -2.108 -2.166 0.00 0.00 +0.176 C ATOM 58 C LIG 1 -5.499 -1.978 -1.463 0.00 0.00 +0.112 C BRANCH 53 59 ATOM 59 C LIG 1 -5.776 -1.527 0.948 0.00 0.00 +0.104 C BRANCH 59 65 ATOM 60 C LIG 1 -9.352 -2.095 4.294 0.00 0.00 +0.025 C ATOM 61 C LIG 1 -7.979 -1.498 3.958 0.00 0.00 +0.065 C ATOM 62 N LIG 1 -6.999 -2.565 3.671 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 -7.097 -3.301 4.373 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 -7.197 -3.130 2.328 0.00 0.00 +0.101 C ATOM 65 C LIG 1 -7.229 -2.072 1.188 0.00 0.00 +0.085 C ATOM 66 N LIG 1 -8.291 -1.067 1.482 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 -8.092 -0.456 2.818 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 -8.399 -0.030 0.437 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 -9.705 0.767 0.601 0.00 0.00 +0.234 C ATOM 70 N LIG 1 -10.888 0.103 0.291 0.00 0.00 -0.268 N ATOM 71 C LIG 1 -12.169 0.564 0.495 0.00 0.00 +0.057 A ATOM 72 C LIG 1 -13.085 -0.285 0.016 0.00 0.00 +0.048 A ATOM 73 N LIG 1 -14.424 -0.033 0.121 0.00 0.00 -0.324 N ATOM 74 H LIG 1 -15.117 -0.668 -0.249 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 -14.917 1.101 0.731 0.00 0.00 +0.253 A ATOM 76 C LIG 1 -13.899 2.058 1.279 0.00 0.00 +0.023 A ATOM 77 O LIG 1 -16.123 1.297 0.829 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 -12.479 -1.507 -0.609 0.00 0.00 +0.023 C ATOM 79 C LIG 1 -12.918 -2.799 0.098 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -12.784 -1.589 -2.110 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -12.589 1.766 1.157 0.00 0.00 +0.034 A ATOM 82 C LIG 1 -10.968 -1.226 -0.359 0.00 0.00 +0.126 C ATOM 83 O LIG 1 -9.663 1.938 0.997 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 -14.410 3.277 1.988 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 -14.768 4.405 1.048 0.00 0.00 -0.043 A ATOM 86 C LIG 1 -13.761 5.199 0.479 0.00 0.00 +0.007 A ATOM 87 C LIG 1 -14.086 6.247 -0.387 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -15.417 6.492 -0.695 0.00 0.00 +0.123 A ATOM 89 F LIG 1 -15.724 7.490 -1.536 0.00 0.00 -0.205 F ATOM 90 C LIG 1 -16.432 5.713 -0.149 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -16.108 4.663 0.716 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 19