REMARK Name = BDB042266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.447 -2.034 1.745 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.649 -1.320 0.840 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.067 -0.108 1.221 0.00 0.00 +0.141 A ATOM 4 C LIG 1 -0.256 0.359 2.534 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.981 -0.408 3.457 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.571 -1.607 3.065 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.279 1.623 2.962 0.00 0.00 +0.103 C ATOM 8 N LIG 1 0.689 2.634 3.351 0.00 0.00 -0.191 NA ENDBRANCH 4 7 BRANCH 3 9 ATOM 9 O LIG 1 0.642 0.714 0.384 0.00 0.00 -0.488 OA BRANCH 9 10 ATOM 10 C LIG 1 1.213 0.165 -0.809 0.00 0.00 +0.262 C BRANCH 10 11 ATOM 11 C LIG 1 2.500 -0.603 -0.511 0.00 0.00 +0.170 C ATOM 12 O LIG 1 2.954 -1.268 -1.688 0.00 0.00 -0.371 OA ATOM 13 C LIG 1 4.067 -2.125 -1.389 0.00 0.00 +0.175 C ATOM 14 C LIG 1 4.977 -1.578 -0.259 0.00 0.00 +0.112 C ATOM 15 N LIG 1 4.991 -0.110 -0.146 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 3.592 0.356 0.040 0.00 0.00 +0.119 C BRANCH 15 17 ATOM 17 C LIG 1 5.605 0.496 -1.352 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 6.656 1.630 -1.113 0.00 0.00 +0.085 C ATOM 19 N LIG 1 7.932 1.064 -0.590 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 7.909 0.970 0.891 0.00 0.00 +0.103 C ATOM 21 C LIG 1 7.277 2.133 1.707 0.00 0.00 +0.065 C ATOM 22 C LIG 1 8.218 3.317 1.931 0.00 0.00 +0.025 C ATOM 23 N LIG 1 5.982 2.579 1.148 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 5.358 1.768 1.238 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 6.096 2.823 -0.299 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 9.102 1.804 -1.109 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 10.427 1.154 -0.674 0.00 0.00 +0.234 C ATOM 28 N LIG 1 10.741 -0.083 -1.226 0.00 0.00 -0.268 N ATOM 29 C LIG 1 11.862 -0.841 -0.979 0.00 0.00 +0.057 A ATOM 30 C LIG 1 11.810 -2.026 -1.597 0.00 0.00 +0.048 A ATOM 31 N LIG 1 12.809 -2.948 -1.473 0.00 0.00 -0.324 N ATOM 32 H LIG 1 12.757 -3.850 -1.913 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 13.924 -2.729 -0.693 0.00 0.00 +0.253 A ATOM 34 C LIG 1 14.005 -1.393 0.005 0.00 0.00 +0.023 A ATOM 35 O LIG 1 14.790 -3.587 -0.558 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 10.564 -2.213 -2.407 0.00 0.00 +0.023 C ATOM 37 C LIG 1 9.720 -3.401 -1.921 0.00 0.00 +0.019 C ATOM 38 C LIG 1 10.864 -2.365 -3.905 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.998 -0.511 -0.165 0.00 0.00 +0.034 A ATOM 40 C LIG 1 9.852 -0.863 -2.120 0.00 0.00 +0.126 C ATOM 41 O LIG 1 11.147 1.748 0.134 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 15.245 -1.182 0.829 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 15.688 0.259 1.004 0.00 0.00 -0.043 A ATOM 44 C LIG 1 15.419 0.953 2.196 0.00 0.00 +0.007 A ATOM 45 C LIG 1 15.841 2.276 2.354 0.00 0.00 +0.038 A ATOM 46 C LIG 1 16.516 2.908 1.319 0.00 0.00 +0.123 A ATOM 47 F LIG 1 16.930 4.172 1.470 0.00 0.00 -0.205 F ATOM 48 C LIG 1 16.790 2.240 0.128 0.00 0.00 +0.038 A ATOM 49 C LIG 1 16.374 0.919 -0.030 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 1 50 ATOM 50 O LIG 1 -2.163 -3.150 1.396 0.00 0.00 -0.489 OA BRANCH 50 51 ATOM 51 C LIG 1 -2.828 -3.086 0.132 0.00 0.00 +0.261 C BRANCH 51 54 ATOM 52 N LIG 1 -5.747 -0.650 0.934 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -4.888 -1.861 1.028 0.00 0.00 +0.119 C ATOM 54 C LIG 1 -3.766 -1.884 -0.034 0.00 0.00 +0.170 C ATOM 55 O LIG 1 -4.307 -1.914 -1.365 0.00 0.00 -0.371 OA ATOM 56 C LIG 1 -5.524 -1.159 -1.496 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -5.684 -0.070 -0.421 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -5.423 0.323 1.998 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -8.047 5.488 1.508 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -7.435 4.135 1.157 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -6.013 4.135 1.548 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -5.509 4.806 0.964 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -5.454 2.791 1.333 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -6.228 1.676 2.100 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -7.650 1.647 1.646 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -8.232 3.005 1.836 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -8.468 0.624 2.354 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -9.815 0.414 1.625 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -9.957 -0.731 0.854 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -10.931 -0.951 -0.090 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -10.915 -2.208 -0.553 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -11.769 -2.614 -1.543 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -11.755 -3.565 -1.892 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -12.664 -1.757 -2.151 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -12.656 -0.329 -1.672 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -13.399 -2.138 -3.066 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -9.862 -3.043 0.113 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -8.945 -3.752 -0.886 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -10.495 -4.051 1.075 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -11.823 0.018 -0.666 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -9.098 -1.931 0.899 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -10.699 1.273 1.708 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -13.512 0.652 -2.420 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -14.866 0.894 -1.795 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -15.896 -0.044 -1.962 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -17.148 0.177 -1.379 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -17.368 1.327 -0.633 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -18.561 1.532 -0.056 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -16.357 2.267 -0.458 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -15.104 2.050 -1.033 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 1 50 TORSDOF 19