REMARK Name = BDB042210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.013 0.405 -1.271 0.00 0.00 +0.056 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.798 -0.664 0.801 0.00 0.00 +0.028 C ATOM 3 C LIG 1 1.038 0.254 -0.150 0.00 0.00 -0.000 C BRANCH 3 4 ATOM 4 N LIG 1 2.192 1.042 -0.169 0.00 0.00 -0.331 N ATOM 5 C LIG 1 2.857 1.531 1.054 0.00 0.00 +0.123 C ATOM 6 C LIG 1 4.389 1.197 1.066 0.00 0.00 +0.071 C ATOM 7 C LIG 1 4.679 0.098 2.093 0.00 0.00 +0.026 C ATOM 8 N LIG 1 5.028 1.034 -0.280 0.00 0.00 -0.295 NA ATOM 9 C LIG 1 4.296 1.932 -1.217 0.00 0.00 +0.103 C ATOM 10 C LIG 1 2.791 1.588 -1.406 0.00 0.00 +0.120 C BRANCH 8 11 ATOM 11 C LIG 1 5.000 -0.350 -0.814 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 C LIG 1 6.245 -1.247 -0.487 0.00 0.00 +0.085 C ATOM 13 N LIG 1 7.558 -0.779 -0.978 0.00 0.00 -0.287 NA ATOM 14 C LIG 1 7.686 -0.840 -2.447 0.00 0.00 +0.103 C ATOM 15 C LIG 1 6.888 -1.995 -3.122 0.00 0.00 +0.065 C ATOM 16 C LIG 1 7.589 -2.472 -4.392 0.00 0.00 +0.025 C ATOM 17 N LIG 1 6.673 -3.132 -2.221 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 6.149 -3.872 -2.684 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 5.978 -2.713 -0.992 0.00 0.00 +0.101 C BRANCH 13 20 ATOM 20 C LIG 1 7.995 0.512 -0.431 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 C LIG 1 9.515 0.703 -0.583 0.00 0.00 +0.234 C ATOM 22 N LIG 1 10.330 -0.054 0.253 0.00 0.00 -0.268 N ATOM 23 C LIG 1 11.698 0.028 0.364 0.00 0.00 +0.057 A ATOM 24 C LIG 1 12.175 -0.847 1.255 0.00 0.00 +0.048 A ATOM 25 N LIG 1 13.508 -0.925 1.541 0.00 0.00 -0.324 N ATOM 26 H LIG 1 13.861 -1.591 2.216 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 14.448 -0.112 0.944 0.00 0.00 +0.253 A ATOM 28 C LIG 1 13.923 0.888 -0.050 0.00 0.00 +0.023 A ATOM 29 O LIG 1 15.641 -0.215 1.206 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 11.101 -1.683 1.886 0.00 0.00 +0.023 C ATOM 31 C LIG 1 11.300 -3.175 1.611 0.00 0.00 +0.019 C ATOM 32 C LIG 1 10.994 -1.422 3.391 0.00 0.00 +0.019 C ATOM 33 C LIG 1 12.601 0.914 -0.319 0.00 0.00 +0.034 A ATOM 34 C LIG 1 9.850 -1.142 1.137 0.00 0.00 +0.126 C ATOM 35 O LIG 1 9.940 1.522 -1.404 0.00 0.00 -0.274 OA BRANCH 28 36 ATOM 36 C LIG 1 14.923 1.781 -0.727 0.00 0.00 +0.075 C BRANCH 36 37 ATOM 37 C LIG 1 15.199 3.053 0.049 0.00 0.00 -0.043 A ATOM 38 C LIG 1 14.401 4.193 -0.145 0.00 0.00 +0.007 A ATOM 39 C LIG 1 14.648 5.357 0.584 0.00 0.00 +0.038 A ATOM 40 C LIG 1 15.686 5.383 1.507 0.00 0.00 +0.123 A ATOM 41 F LIG 1 15.918 6.503 2.204 0.00 0.00 -0.205 F ATOM 42 C LIG 1 16.482 4.264 1.720 0.00 0.00 +0.038 A ATOM 43 C LIG 1 16.236 3.098 0.995 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 44 ATOM 44 C LIG 1 -0.804 1.705 -1.203 0.00 0.00 +0.056 C BRANCH 44 45 ATOM 45 C LIG 1 -1.720 1.800 0.011 0.00 0.00 -0.000 C ATOM 46 C LIG 1 -1.379 2.629 1.013 0.00 0.00 +0.028 C BRANCH 45 47 ATOM 47 N LIG 1 -2.898 1.041 0.069 0.00 0.00 -0.331 N ATOM 48 C LIG 1 -3.598 0.574 -1.147 0.00 0.00 +0.123 C ATOM 49 C LIG 1 -5.099 0.243 -0.858 0.00 0.00 +0.071 C ATOM 50 C LIG 1 -5.756 -0.175 -2.177 0.00 0.00 +0.026 C ATOM 51 N LIG 1 -5.236 -0.776 0.221 0.00 0.00 -0.295 NA ATOM 52 C LIG 1 -4.552 -0.248 1.431 0.00 0.00 +0.103 C ATOM 53 C LIG 1 -3.069 0.084 1.190 0.00 0.00 +0.120 C BRANCH 51 54 ATOM 54 C LIG 1 -6.628 -1.140 0.563 0.00 0.00 +0.105 C BRANCH 54 55 ATOM 55 C LIG 1 -7.187 -2.410 -0.168 0.00 0.00 +0.085 C ATOM 56 N LIG 1 -8.458 -2.898 0.447 0.00 0.00 -0.287 NA ATOM 57 C LIG 1 -8.865 -4.190 -0.155 0.00 0.00 +0.103 C ATOM 58 C LIG 1 -7.750 -5.261 -0.088 0.00 0.00 +0.065 C ATOM 59 C LIG 1 -8.215 -6.558 -0.749 0.00 0.00 +0.025 C ATOM 60 N LIG 1 -6.518 -4.804 -0.754 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -6.721 -4.631 -1.737 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -6.096 -3.531 -0.140 0.00 0.00 +0.101 C BRANCH 56 63 ATOM 63 C LIG 1 -9.580 -1.931 0.386 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 -10.661 -2.224 1.447 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -11.733 -1.348 1.574 0.00 0.00 -0.268 N ATOM 66 C LIG 1 -12.127 -0.209 0.910 0.00 0.00 +0.057 A ATOM 67 C LIG 1 -13.230 0.313 1.467 0.00 0.00 +0.048 A ATOM 68 N LIG 1 -13.821 1.449 0.994 0.00 0.00 -0.324 N ATOM 69 H LIG 1 -14.654 1.825 1.431 0.00 0.00 +0.169 HD ATOM 70 C LIG 1 -13.336 2.147 -0.086 0.00 0.00 +0.253 A ATOM 71 C LIG 1 -12.102 1.583 -0.730 0.00 0.00 +0.023 A ATOM 72 O LIG 1 -13.892 3.157 -0.500 0.00 0.00 -0.268 OA ATOM 73 C LIG 1 -13.735 -0.473 2.643 0.00 0.00 +0.023 C ATOM 74 C LIG 1 -15.152 -1.014 2.414 0.00 0.00 +0.019 C ATOM 75 C LIG 1 -13.676 0.343 3.938 0.00 0.00 +0.019 C ATOM 76 C LIG 1 -11.560 0.448 -0.238 0.00 0.00 +0.034 A ATOM 77 C LIG 1 -12.697 -1.619 2.665 0.00 0.00 +0.126 C ATOM 78 O LIG 1 -10.589 -3.204 2.199 0.00 0.00 -0.274 OA BRANCH 71 79 ATOM 79 C LIG 1 -11.576 2.299 -1.943 0.00 0.00 +0.075 C BRANCH 79 80 ATOM 80 C LIG 1 -10.525 3.336 -1.608 0.00 0.00 -0.043 A ATOM 81 C LIG 1 -10.907 4.634 -1.235 0.00 0.00 +0.007 A ATOM 82 C LIG 1 -9.943 5.592 -0.914 0.00 0.00 +0.038 A ATOM 83 C LIG 1 -8.598 5.253 -0.963 0.00 0.00 +0.123 A ATOM 84 F LIG 1 -7.673 6.174 -0.660 0.00 0.00 -0.205 F ATOM 85 C LIG 1 -8.196 3.971 -1.325 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -9.158 3.010 -1.645 0.00 0.00 +0.007 A ENDBRANCH 79 80 ENDBRANCH 71 79 ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17