REMARK Name = BDB044353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.059 -1.247 1.188 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.342 -0.283 0.119 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.233 0.692 0.373 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.326 -0.546 -0.807 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.865 -1.644 -0.910 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.669 0.651 -1.716 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 3.036 0.492 -2.172 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.538 -0.324 -1.824 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.767 1.472 -2.785 0.00 0.00 +0.234 C ATOM 10 O LIG 1 3.265 2.529 -3.171 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.208 1.070 -3.145 0.00 0.00 +0.162 C ATOM 12 N LIG 1 5.768 0.079 -2.218 0.00 0.00 -0.288 N ATOM 13 C LIG 1 6.300 0.492 -1.012 0.00 0.00 +0.237 C ATOM 14 O LIG 1 6.179 1.664 -0.632 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 6.004 -1.200 -2.875 0.00 0.00 +0.109 C ATOM 16 C LIG 1 5.207 -1.108 -4.165 0.00 0.00 +0.021 C ATOM 17 C LIG 1 5.274 0.378 -4.506 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 C LIG 1 7.122 -0.517 -0.183 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 N LIG 1 8.467 0.064 -0.111 0.00 0.00 -0.302 N ATOM 20 H LIG 1 8.537 1.010 0.258 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 9.434 -0.219 -1.050 0.00 0.00 +0.231 C ATOM 22 O LIG 1 9.353 -1.140 -1.856 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 10.662 0.699 -0.974 0.00 0.00 +0.140 C ATOM 24 N LIG 1 10.253 2.058 -0.528 0.00 0.00 -0.306 NA ATOM 25 H LIG 1 10.036 2.639 -1.342 0.00 0.00 +0.123 HD ATOM 26 C LIG 1 11.396 2.585 0.205 0.00 0.00 +0.081 C ATOM 27 C LIG 1 11.839 1.384 1.018 0.00 0.00 +0.017 C ATOM 28 C LIG 1 11.693 0.226 0.048 0.00 0.00 +0.029 C ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 29 ATOM 29 C LIG 1 6.476 -0.643 1.203 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 7.176 -1.620 2.104 0.00 0.00 -0.019 A ATOM 31 C LIG 1 8.220 -1.324 3.036 0.00 0.00 +0.004 A ATOM 32 C LIG 1 8.584 -2.526 3.651 0.00 0.00 +0.056 A ATOM 33 C LIG 1 9.608 -2.575 4.616 0.00 0.00 +0.027 A ATOM 34 C LIG 1 10.252 -1.383 4.964 0.00 0.00 +0.002 A ATOM 35 C LIG 1 9.899 -0.178 4.369 0.00 0.00 +0.001 A ATOM 36 N LIG 1 7.780 -3.529 3.125 0.00 0.00 -0.289 N ATOM 37 C LIG 1 7.823 -4.876 3.494 0.00 0.00 +0.348 C ATOM 38 O LIG 1 7.045 -5.674 2.979 0.00 0.00 -0.276 OA ATOM 39 C LIG 1 8.889 -0.133 3.404 0.00 0.00 +0.010 A ATOM 40 C LIG 1 6.937 -2.973 2.183 0.00 0.00 +0.098 A ENDBRANCH 29 30 ENDBRANCH 18 29 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 41 ATOM 41 C LIG 1 0.627 0.825 -2.838 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 0.692 -0.211 -3.940 0.00 0.00 -0.045 A ATOM 43 C LIG 1 1.395 0.068 -5.125 0.00 0.00 +0.004 A ATOM 44 C LIG 1 1.494 -0.886 -6.138 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.893 -2.131 -5.975 0.00 0.00 +0.000 A ATOM 46 C LIG 1 0.172 -2.414 -4.817 0.00 0.00 +0.000 A ATOM 47 C LIG 1 0.073 -1.460 -3.803 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 6 41 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 50 ATOM 48 N LIG 1 -2.089 -0.075 1.188 0.00 0.00 -0.302 N ATOM 49 H LIG 1 -1.890 0.033 0.192 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 -1.247 -0.884 1.916 0.00 0.00 +0.234 C ATOM 51 O LIG 1 -1.562 -1.339 3.012 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 -3.454 0.216 1.615 0.00 0.00 +0.159 C BRANCH 52 55 ATOM 53 N LIG 1 -5.618 0.613 0.527 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -5.941 0.090 1.335 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -4.249 0.673 0.365 0.00 0.00 +0.234 C ATOM 56 O LIG 1 -3.677 1.029 -0.664 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 -6.557 0.595 -0.601 0.00 0.00 +0.162 C BRANCH 57 58 ATOM 58 C LIG 1 -6.551 -0.814 -1.253 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -7.704 -1.119 -1.935 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -8.515 -0.518 -1.834 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -5.612 -1.606 -1.157 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -7.956 -2.463 -2.453 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -9.253 -2.413 -3.280 0.00 0.00 +0.231 C ATOM 64 O LIG 1 -10.116 -1.543 -3.132 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 -9.432 -3.426 -4.184 0.00 0.00 -0.328 N ATOM 66 H LIG 1 -8.645 -3.938 -4.566 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 -10.248 -3.345 -4.782 0.00 0.00 +0.145 HD ENDBRANCH 62 63 BRANCH 62 68 ATOM 68 C LIG 1 -8.025 -3.563 -1.372 0.00 0.00 +0.069 C BRANCH 68 69 ATOM 69 C LIG 1 -8.774 -3.161 -0.129 0.00 0.00 -0.019 A ATOM 70 C LIG 1 -8.205 -2.835 1.143 0.00 0.00 +0.004 A ATOM 71 C LIG 1 -9.257 -2.482 1.999 0.00 0.00 +0.056 A ATOM 72 C LIG 1 -9.019 -2.103 3.335 0.00 0.00 +0.027 A ATOM 73 C LIG 1 -7.703 -2.082 3.808 0.00 0.00 +0.002 A ATOM 74 C LIG 1 -6.643 -2.428 2.982 0.00 0.00 +0.001 A ATOM 75 N LIG 1 -10.441 -2.606 1.285 0.00 0.00 -0.289 N ATOM 76 C LIG 1 -11.746 -2.343 1.717 0.00 0.00 +0.348 C ATOM 77 O LIG 1 -11.959 -1.940 2.851 0.00 0.00 -0.276 OA ATOM 78 C LIG 1 -6.886 -2.809 1.655 0.00 0.00 +0.010 A ATOM 79 C LIG 1 -10.140 -3.029 0.009 0.00 0.00 +0.098 A ENDBRANCH 68 69 ENDBRANCH 62 68 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 80 ATOM 80 C LIG 1 -6.425 1.784 -1.593 0.00 0.00 +0.015 C ATOM 81 C LIG 1 -5.799 1.407 -2.942 0.00 0.00 +0.010 C BRANCH 80 83 ATOM 82 C LIG 1 -7.730 3.750 -2.631 0.00 0.00 +0.004 C ATOM 83 C LIG 1 -7.792 2.483 -1.789 0.00 0.00 +0.002 C ENDBRANCH 80 83 ENDBRANCH 57 80 ENDBRANCH 53 57 ENDBRANCH 52 55 BRANCH 52 84 ATOM 84 C LIG 1 -3.543 1.184 2.811 0.00 0.00 +0.032 C BRANCH 84 85 ATOM 85 C LIG 1 -2.600 2.403 2.776 0.00 0.00 +0.007 C BRANCH 85 86 ATOM 86 C LIG 1 -3.023 3.535 1.838 0.00 0.00 +0.035 C BRANCH 86 87 ATOM 87 C LIG 1 -4.339 4.197 2.177 0.00 0.00 -0.047 A ATOM 88 C LIG 1 -4.625 4.646 3.477 0.00 0.00 +0.003 A ATOM 89 C LIG 1 -5.844 5.267 3.760 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -6.782 5.461 2.750 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -6.487 5.058 1.445 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -5.276 4.439 1.161 0.00 0.00 +0.003 A ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 52 84 ENDBRANCH 48 52 ENDBRANCH 1 50 BRANCH 1 93 ATOM 93 C LIG 1 1.210 -1.425 2.191 0.00 0.00 +0.088 C BRANCH 93 94 ATOM 94 C LIG 1 1.793 -0.136 2.664 0.00 0.00 +0.061 A ATOM 95 N LIG 1 3.086 0.192 2.333 0.00 0.00 -0.241 NA ATOM 96 C LIG 1 3.307 1.371 2.857 0.00 0.00 +0.196 A ATOM 97 N LIG 1 2.211 1.827 3.531 0.00 0.00 -0.351 N ATOM 98 H LIG 1 2.146 2.696 4.043 0.00 0.00 +0.166 HD ATOM 99 C LIG 1 1.235 0.873 3.417 0.00 0.00 +0.107 A ENDBRANCH 93 94 ENDBRANCH 1 93 TORSDOF 28