REMARK Name = BDB015326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.725 0.669 1.586 0.00 0.00 +0.248 C ATOM 2 N LIG 1 0.792 -0.681 1.294 0.00 0.00 -0.281 N ATOM 3 H LIG 1 -0.077 -1.138 1.052 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 1.579 1.353 2.138 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.922 -1.522 1.382 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.227 -1.053 1.563 0.00 0.00 +0.028 A ATOM 7 C LIG 1 4.315 -1.948 1.586 0.00 0.00 -0.025 A ATOM 8 C LIG 1 5.724 -1.403 1.758 0.00 0.00 +0.144 C ATOM 9 N LIG 1 6.708 -2.374 1.276 0.00 0.00 -0.284 N ATOM 10 C LIG 1 6.532 -3.676 1.944 0.00 0.00 +0.167 C ATOM 11 C LIG 1 5.221 -4.333 1.499 0.00 0.00 +0.067 C ATOM 12 C LIG 1 7.080 -2.389 -0.075 0.00 0.00 +0.238 C ATOM 13 O LIG 1 7.344 -3.456 -0.638 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 4.079 -3.336 1.472 0.00 0.00 -0.040 A ATOM 15 C LIG 1 2.775 -3.796 1.283 0.00 0.00 +0.006 A ATOM 16 C LIG 1 1.708 -2.897 1.232 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 17 C LIG 1 7.730 -4.649 1.913 0.00 0.00 +0.234 C ATOM 18 N LIG 1 8.963 -4.034 1.866 0.00 0.00 -0.307 N ATOM 19 H LIG 1 8.989 -3.030 1.716 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.593 -5.861 2.084 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 10.217 -4.765 1.923 0.00 0.00 +0.103 C ATOM 22 C LIG 1 11.106 -4.455 0.727 0.00 0.00 -0.024 A ATOM 23 C LIG 1 12.485 -4.207 0.881 0.00 0.00 -0.042 A ATOM 24 C LIG 1 13.273 -3.947 -0.249 0.00 0.00 +0.004 A ATOM 25 C LIG 1 12.719 -3.978 -1.529 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.367 -4.262 -1.690 0.00 0.00 +0.000 A ATOM 27 C LIG 1 13.141 -4.194 2.240 0.00 0.00 +0.035 C ATOM 28 C LIG 1 12.327 -4.934 3.292 0.00 0.00 +0.007 C ATOM 29 C LIG 1 10.570 -4.501 -0.572 0.00 0.00 +0.006 A ATOM 30 C LIG 1 10.886 -4.454 3.269 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 10 17 BRANCH 12 31 ATOM 31 C LIG 1 7.361 -1.042 -0.794 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 N LIG 1 8.827 -0.947 -0.920 0.00 0.00 -0.302 N ATOM 33 H LIG 1 9.280 -1.530 -1.612 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 9.609 -0.509 0.133 0.00 0.00 +0.230 C ATOM 35 O LIG 1 9.123 -0.166 1.205 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 11.128 -0.507 -0.150 0.00 0.00 +0.137 C ATOM 37 C LIG 1 11.893 -0.511 1.171 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 11.541 0.705 -0.893 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 11.109 1.521 -0.460 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 11.233 0.652 -2.307 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 6.610 -0.928 -2.169 0.00 0.00 +0.038 C ATOM 42 C LIG 1 7.069 -1.979 -3.206 0.00 0.00 +0.025 C ATOM 43 C LIG 1 5.092 -1.098 -1.991 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 S LIG 1 7.014 0.700 -3.021 0.00 0.00 -0.143 S BRANCH 44 45 ATOM 45 C LIG 1 5.877 1.909 -2.253 0.00 0.00 +0.165 C BRANCH 45 46 ATOM 46 C LIG 1 6.160 2.128 -0.775 0.00 0.00 +0.225 C ATOM 47 N LIG 1 7.317 2.797 -0.387 0.00 0.00 -0.302 N ATOM 48 C LIG 1 7.600 2.896 1.038 0.00 0.00 +0.132 C ATOM 49 O LIG 1 5.361 1.682 0.059 0.00 0.00 -0.275 OA BRANCH 47 50 ATOM 50 C LIG 1 8.109 3.658 -1.276 0.00 0.00 +0.135 C BRANCH 50 51 ATOM 51 C LIG 1 7.675 5.125 -1.212 0.00 0.00 +0.174 C BRANCH 51 52 ATOM 52 O LIG 1 6.297 5.264 -1.536 0.00 0.00 -0.393 OA ATOM 53 H LIG 1 5.797 4.871 -0.799 0.00 0.00 +0.209 HD ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 31 41 ENDBRANCH 12 31 ENDBRANCH 2 5 BRANCH 1 57 ATOM 54 C LIG 1 -2.979 2.547 0.498 0.00 0.00 +0.037 A ATOM 55 C LIG 1 -2.359 1.649 -0.385 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -1.153 1.036 -0.029 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -0.563 1.310 1.207 0.00 0.00 +0.037 A ATOM 58 C LIG 1 -1.151 2.245 2.069 0.00 0.00 +0.014 A ATOM 59 C LIG 1 -2.361 2.853 1.716 0.00 0.00 +0.014 A BRANCH 54 62 ATOM 60 N LIG 1 -5.101 2.506 -0.690 0.00 0.00 -0.307 N ATOM 61 H LIG 1 -4.878 1.546 -0.917 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 -4.264 3.216 0.145 0.00 0.00 +0.244 C ATOM 63 O LIG 1 -4.541 4.320 0.592 0.00 0.00 -0.270 OA BRANCH 60 68 ATOM 64 C LIG 1 -9.380 1.816 0.237 0.00 0.00 +0.237 C ATOM 65 N LIG 1 -8.356 2.171 -0.613 0.00 0.00 -0.287 N ATOM 66 C LIG 1 -7.757 1.266 -1.612 0.00 0.00 +0.164 C ATOM 67 C LIG 1 -6.824 2.206 -2.394 0.00 0.00 +0.055 C ATOM 68 C LIG 1 -6.263 3.128 -1.322 0.00 0.00 +0.093 C ATOM 69 C LIG 1 -7.461 3.319 -0.381 0.00 0.00 +0.131 C ATOM 70 O LIG 1 -10.073 0.812 0.007 0.00 0.00 -0.274 OA BRANCH 66 71 ATOM 71 C LIG 1 -8.556 0.405 -2.630 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -9.397 -0.512 -2.058 0.00 0.00 -0.307 N ATOM 73 H LIG 1 -9.756 -0.297 -1.120 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 -8.298 0.394 -3.832 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -10.021 -1.607 -2.777 0.00 0.00 +0.103 C ATOM 76 C LIG 1 -10.338 -2.701 -1.772 0.00 0.00 -0.024 A ATOM 77 C LIG 1 -11.649 -2.914 -1.301 0.00 0.00 -0.042 A ATOM 78 C LIG 1 -11.876 -3.892 -0.321 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -10.821 -4.634 0.205 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -9.521 -4.416 -0.247 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -12.826 -2.146 -1.856 0.00 0.00 +0.035 C ATOM 82 C LIG 1 -12.437 -0.884 -2.625 0.00 0.00 +0.007 C ATOM 83 C LIG 1 -9.282 -3.455 -1.229 0.00 0.00 +0.006 A ATOM 84 C LIG 1 -11.261 -1.151 -3.555 0.00 0.00 +0.027 C ENDBRANCH 72 75 ENDBRANCH 66 71 BRANCH 64 85 ATOM 85 C LIG 1 -9.798 2.782 1.381 0.00 0.00 +0.164 C BRANCH 85 87 ATOM 86 C LIG 1 -11.190 4.570 0.370 0.00 0.00 +0.230 C ATOM 87 N LIG 1 -11.093 3.336 0.974 0.00 0.00 -0.302 N ATOM 88 H LIG 1 -11.814 2.654 0.779 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 -10.230 5.340 0.303 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C LIG 1 -12.610 4.972 -0.114 0.00 0.00 +0.137 C ATOM 91 C LIG 1 -13.222 3.939 -1.051 0.00 0.00 +0.034 C BRANCH 90 93 ATOM 92 C LIG 1 -13.669 7.112 -0.593 0.00 0.00 +0.101 C ATOM 93 N LIG 1 -12.514 6.264 -0.829 0.00 0.00 -0.309 NA ATOM 94 H LIG 1 -11.669 6.741 -0.486 0.00 0.00 +0.122 HD ENDBRANCH 90 93 ENDBRANCH 86 90 ENDBRANCH 85 87 BRANCH 85 95 ATOM 95 C LIG 1 -9.880 2.094 2.782 0.00 0.00 -0.011 C ATOM 96 C LIG 1 -10.140 3.176 3.854 0.00 0.00 +0.013 C ATOM 97 C LIG 1 -11.002 1.044 2.900 0.00 0.00 +0.013 C ATOM 98 C LIG 1 -8.534 1.419 3.115 0.00 0.00 +0.013 C ENDBRANCH 85 95 ENDBRANCH 64 85 ENDBRANCH 60 68 ENDBRANCH 54 62 ENDBRANCH 1 57 TORSDOF 24