REMARK Name = BDB042264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 -2.063 -1.450 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.892 -2.081 -2.004 0.00 0.00 +0.094 A ATOM 3 C LIG 1 1.777 -3.090 -1.626 0.00 0.00 +0.159 A ATOM 4 C LIG 1 1.357 -4.082 -0.738 0.00 0.00 +0.165 A ATOM 5 F LIG 1 2.186 -5.082 -0.402 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.076 -4.066 -0.194 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.806 -3.053 -0.561 0.00 0.00 +0.048 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 3.023 -3.209 -2.180 0.00 0.00 -0.486 OA BRANCH 8 9 ATOM 9 C LIG 1 3.888 -2.082 -1.965 0.00 0.00 +0.262 C BRANCH 9 10 ATOM 10 C LIG 1 4.531 -2.114 -0.567 0.00 0.00 +0.170 C ATOM 11 O LIG 1 5.351 -3.290 -0.462 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 6.352 -3.202 0.560 0.00 0.00 +0.175 C ATOM 13 C LIG 1 6.059 -2.137 1.630 0.00 0.00 +0.112 C ATOM 14 N LIG 1 5.872 -0.779 1.075 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 5.381 -0.847 -0.321 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 7.081 0.049 1.214 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 6.964 1.545 0.783 0.00 0.00 +0.085 C ATOM 18 N LIG 1 8.172 2.300 1.130 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 8.138 3.143 2.316 0.00 0.00 +0.103 C ATOM 20 C LIG 1 7.088 2.680 3.367 0.00 0.00 +0.065 C ATOM 21 C LIG 1 6.979 3.690 4.506 0.00 0.00 +0.025 C ATOM 22 N LIG 1 5.731 2.417 2.853 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 5.399 1.543 3.267 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 5.722 2.263 1.388 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 9.450 2.042 0.484 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 9.435 2.372 -1.019 0.00 0.00 +0.234 C ATOM 27 N LIG 1 10.402 1.805 -1.834 0.00 0.00 -0.268 N ATOM 28 C LIG 1 11.159 0.661 -1.755 0.00 0.00 +0.057 A ATOM 29 C LIG 1 12.116 0.653 -2.692 0.00 0.00 +0.048 A ATOM 30 N LIG 1 13.025 -0.362 -2.788 0.00 0.00 -0.324 N ATOM 31 H LIG 1 13.765 -0.334 -3.477 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 13.014 -1.456 -1.948 0.00 0.00 +0.253 A ATOM 33 C LIG 1 11.877 -1.516 -0.969 0.00 0.00 +0.023 A ATOM 34 O LIG 1 13.860 -2.339 -2.029 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 12.101 1.883 -3.555 0.00 0.00 +0.023 C ATOM 36 C LIG 1 13.288 2.797 -3.219 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.075 1.569 -5.051 0.00 0.00 +0.019 C ATOM 38 C LIG 1 10.991 -0.495 -0.920 0.00 0.00 +0.034 A ATOM 39 C LIG 1 10.764 2.513 -3.084 0.00 0.00 +0.126 C ATOM 40 O LIG 1 8.675 3.238 -1.475 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 11.717 -2.779 -0.171 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 12.306 -2.659 1.220 0.00 0.00 -0.043 A ATOM 43 C LIG 1 13.678 -2.862 1.432 0.00 0.00 +0.007 A ATOM 44 C LIG 1 14.221 -2.757 2.715 0.00 0.00 +0.038 A ATOM 45 C LIG 1 13.392 -2.441 3.783 0.00 0.00 +0.123 A ATOM 46 F LIG 1 13.910 -2.335 5.016 0.00 0.00 -0.205 F ATOM 47 C LIG 1 12.032 -2.227 3.596 0.00 0.00 +0.038 A ATOM 48 C LIG 1 11.487 -2.334 2.313 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 3 8 BRANCH 1 49 ATOM 49 O LIG 1 -1.301 -1.119 -1.841 0.00 0.00 -0.489 OA BRANCH 49 50 ATOM 50 C LIG 1 -1.128 0.094 -1.100 0.00 0.00 +0.261 C BRANCH 50 53 ATOM 51 N LIG 1 -4.903 0.930 -0.738 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -3.686 0.094 -0.867 0.00 0.00 +0.119 C ATOM 53 C LIG 1 -2.415 0.938 -1.135 0.00 0.00 +0.170 C ATOM 54 O LIG 1 -2.504 1.632 -2.398 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 -3.844 2.036 -2.718 0.00 0.00 +0.175 C ATOM 56 C LIG 1 -4.737 2.202 -1.479 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 -5.269 1.183 0.665 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 -7.356 -2.491 4.021 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -7.871 -1.347 3.144 0.00 0.00 +0.065 C ATOM 60 N LIG 1 -7.324 -0.059 3.594 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -7.195 -0.062 4.604 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -6.067 0.307 2.930 0.00 0.00 +0.101 C ATOM 63 C LIG 1 -5.945 -0.022 1.403 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -7.200 -0.552 0.790 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -7.657 -1.671 1.639 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 -8.220 0.509 0.608 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 -9.604 -0.004 0.145 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -10.710 0.651 0.691 0.00 0.00 -0.268 N ATOM 69 C LIG 1 -12.036 0.364 0.462 0.00 0.00 +0.057 A ATOM 70 C LIG 1 -12.842 1.213 1.108 0.00 0.00 +0.048 A ATOM 71 N LIG 1 -14.200 1.113 1.036 0.00 0.00 -0.324 N ATOM 72 H LIG 1 -14.803 1.752 1.532 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 -14.837 0.132 0.308 0.00 0.00 +0.253 A ATOM 74 C LIG 1 -13.949 -0.806 -0.457 0.00 0.00 +0.023 A ATOM 75 O LIG 1 -16.060 0.035 0.303 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 -12.098 2.253 1.895 0.00 0.00 +0.023 C ATOM 77 C LIG 1 -12.399 3.665 1.384 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -12.390 2.140 3.397 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -12.609 -0.679 -0.344 0.00 0.00 +0.034 A ATOM 80 C LIG 1 -10.636 1.836 1.581 0.00 0.00 +0.126 C ATOM 81 O LIG 1 -9.701 -0.921 -0.673 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 -14.620 -1.872 -1.279 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 -15.058 -1.391 -2.646 0.00 0.00 -0.043 A ATOM 84 C LIG 1 -14.160 -1.411 -3.726 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -14.564 -0.958 -4.981 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -15.856 -0.476 -5.156 0.00 0.00 +0.123 A ATOM 87 F LIG 1 -16.240 -0.042 -6.364 0.00 0.00 -0.205 F ATOM 88 C LIG 1 -16.758 -0.442 -4.099 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -16.358 -0.896 -2.843 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18