REMARK Name = BDB042323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.295 1.021 -0.018 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.556 0.503 -1.114 0.00 0.00 +0.103 C ATOM 3 C LIG 1 2.055 0.385 -0.747 0.00 0.00 +0.123 C ATOM 4 N LIG 1 2.438 1.406 0.228 0.00 0.00 -0.297 N ATOM 5 C LIG 1 3.181 2.557 -0.020 0.00 0.00 +0.246 C ATOM 6 O LIG 1 3.361 3.386 0.877 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 1.675 1.339 1.481 0.00 0.00 +0.123 C ATOM 8 C LIG 1 0.280 0.688 1.299 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.776 2.771 -1.442 0.00 0.00 +0.218 C ATOM 10 O LIG 1 3.884 4.129 -1.889 0.00 0.00 -0.365 OA ATOM 11 C LIG 1 4.965 4.826 -1.265 0.00 0.00 +0.176 C ATOM 12 C LIG 1 6.300 4.106 -1.479 0.00 0.00 +0.112 C ATOM 13 N LIG 1 6.258 2.717 -0.967 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 5.119 2.016 -1.600 0.00 0.00 +0.125 C BRANCH 13 15 ATOM 15 C LIG 1 7.540 2.021 -1.214 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 8.640 2.405 -0.175 0.00 0.00 +0.085 C ATOM 17 N LIG 1 10.038 2.084 -0.587 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 10.910 2.366 0.578 0.00 0.00 +0.103 C ATOM 19 C LIG 1 10.605 1.505 1.836 0.00 0.00 +0.065 C ATOM 20 C LIG 1 11.003 2.249 3.110 0.00 0.00 +0.025 C ATOM 21 N LIG 1 9.218 1.009 1.917 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 8.945 0.869 2.889 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 8.257 1.920 1.267 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 10.205 0.705 -1.104 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 11.676 0.415 -1.486 0.00 0.00 +0.234 C ATOM 26 N LIG 1 12.206 -0.798 -1.057 0.00 0.00 -0.268 N ATOM 27 C LIG 1 13.520 -1.196 -1.165 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.697 -2.447 -0.731 0.00 0.00 +0.048 A ATOM 29 N LIG 1 14.928 -3.042 -0.733 0.00 0.00 -0.324 N ATOM 30 H LIG 1 15.051 -3.997 -0.419 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 16.066 -2.398 -1.170 0.00 0.00 +0.253 A ATOM 32 C LIG 1 15.886 -0.976 -1.629 0.00 0.00 +0.023 A ATOM 33 O LIG 1 17.155 -2.962 -1.188 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 12.425 -3.091 -0.265 0.00 0.00 +0.023 C ATOM 35 C LIG 1 12.503 -3.542 1.196 0.00 0.00 +0.019 C ATOM 36 C LIG 1 12.024 -4.260 -1.170 0.00 0.00 +0.019 C ATOM 37 C LIG 1 14.648 -0.440 -1.637 0.00 0.00 +0.034 A ATOM 38 C LIG 1 11.438 -1.899 -0.428 0.00 0.00 +0.126 C ATOM 39 O LIG 1 12.326 1.244 -2.134 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 17.108 -0.237 -2.090 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 17.866 0.418 -0.956 0.00 0.00 -0.043 A ATOM 42 C LIG 1 18.970 -0.225 -0.372 0.00 0.00 +0.007 A ATOM 43 C LIG 1 19.658 0.374 0.684 0.00 0.00 +0.038 A ATOM 44 C LIG 1 19.239 1.609 1.163 0.00 0.00 +0.123 A ATOM 45 F LIG 1 19.899 2.183 2.179 0.00 0.00 -0.205 F ATOM 46 C LIG 1 18.144 2.259 0.606 0.00 0.00 +0.038 A ATOM 47 C LIG 1 17.456 1.665 -0.452 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 5 9 BRANCH 1 48 ATOM 48 C LIG 1 -1.698 0.601 -0.132 0.00 0.00 +0.103 C BRANCH 48 49 ATOM 49 C LIG 1 -2.385 1.159 -1.394 0.00 0.00 +0.119 C BRANCH 49 51 ATOM 50 C LIG 1 -4.420 -0.240 -1.533 0.00 0.00 +0.243 C ATOM 51 N LIG 1 -3.829 1.000 -1.379 0.00 0.00 -0.312 N ATOM 52 H LIG 1 -4.383 1.829 -1.559 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -3.764 -1.277 -1.586 0.00 0.00 -0.273 OA BRANCH 50 56 ATOM 54 N LIG 1 -7.281 -0.999 0.421 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 -6.586 0.132 -0.234 0.00 0.00 +0.125 C ATOM 56 C LIG 1 -5.967 -0.198 -1.620 0.00 0.00 +0.217 C ATOM 57 O LIG 1 -6.569 -1.337 -2.222 0.00 0.00 -0.365 OA ATOM 58 C LIG 1 -6.549 -2.509 -1.398 0.00 0.00 +0.176 C ATOM 59 C LIG 1 -6.554 -2.238 0.121 0.00 0.00 +0.112 C BRANCH 54 60 ATOM 60 C LIG 1 -7.476 -0.747 1.859 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 -9.575 -4.232 4.624 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -10.235 -2.854 4.490 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -9.371 -1.806 5.038 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -9.018 -2.068 5.956 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -8.263 -1.451 4.144 0.00 0.00 +0.101 C ATOM 66 C LIG 1 -8.474 -1.696 2.609 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -9.914 -1.561 2.270 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 -10.698 -2.573 3.026 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 -10.181 -1.666 0.819 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 -11.680 -1.667 0.475 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -12.357 -0.461 0.605 0.00 0.00 -0.268 N ATOM 72 C LIG 1 -13.651 -0.200 0.223 0.00 0.00 +0.057 A ATOM 73 C LIG 1 -14.000 1.062 0.486 0.00 0.00 +0.048 A ATOM 74 N LIG 1 -15.237 1.548 0.165 0.00 0.00 -0.324 N ATOM 75 H LIG 1 -15.501 2.500 0.387 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 -16.201 0.782 -0.457 0.00 0.00 +0.253 A ATOM 77 C LIG 1 -15.804 -0.630 -0.796 0.00 0.00 +0.023 A ATOM 78 O LIG 1 -17.314 1.233 -0.708 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 -12.907 1.847 1.149 0.00 0.00 +0.023 C ATOM 80 C LIG 1 -12.451 3.031 0.290 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -13.313 2.319 2.548 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -14.583 -1.076 -0.434 0.00 0.00 +0.034 A ATOM 83 C LIG 1 -11.794 0.762 1.226 0.00 0.00 +0.126 C ATOM 84 O LIG 1 -12.205 -2.717 0.090 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 -16.819 -1.484 -1.500 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -16.770 -1.328 -3.004 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -17.590 -0.389 -3.649 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -17.520 -0.224 -5.033 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -16.625 -0.990 -5.771 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -16.553 -0.825 -7.100 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -15.804 -1.925 -5.154 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -15.873 -2.092 -3.770 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 54 60 ENDBRANCH 50 56 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17