REMARK Name = BDB015333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.689 0.189 2.143 0.00 0.00 +0.034 A ATOM 2 C LIG 1 2.825 0.294 1.331 0.00 0.00 +0.028 A ATOM 3 C LIG 1 4.106 -0.003 1.827 0.00 0.00 -0.025 A ATOM 4 C LIG 1 5.288 0.059 0.889 0.00 0.00 +0.144 C ATOM 5 N LIG 1 6.555 -0.444 1.390 0.00 0.00 -0.284 N ATOM 6 C LIG 1 6.486 -1.341 2.563 0.00 0.00 +0.167 C ATOM 7 C LIG 1 5.589 -0.801 3.681 0.00 0.00 +0.067 C ATOM 8 C LIG 1 7.755 -0.446 0.699 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.753 -0.876 1.309 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 4.240 -0.398 3.162 0.00 0.00 -0.040 A ATOM 11 C LIG 1 3.118 -0.430 3.995 0.00 0.00 +0.006 A ATOM 12 C LIG 1 1.847 -0.143 3.486 0.00 0.00 +0.023 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -0.810 0.138 2.063 0.00 0.00 +0.248 C ATOM 14 N LIG 1 0.439 0.371 1.519 0.00 0.00 -0.281 N ATOM 15 H LIG 1 0.469 0.519 0.519 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 -1.101 -0.130 3.219 0.00 0.00 -0.270 OA BRANCH 13 20 ATOM 17 C LIG 1 -3.812 0.184 -0.967 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -3.604 -0.967 -0.197 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -2.655 -0.961 0.828 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -1.895 0.190 1.056 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -2.100 1.348 0.297 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -3.064 1.344 -0.712 0.00 0.00 +0.014 A BRANCH 17 25 ATOM 23 N LIG 1 -5.446 1.314 -2.352 0.00 0.00 -0.307 N ATOM 24 H LIG 1 -5.483 2.023 -1.618 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -4.790 0.135 -2.088 0.00 0.00 +0.244 C ATOM 26 O LIG 1 -4.983 -0.910 -2.693 0.00 0.00 -0.270 OA BRANCH 23 31 ATOM 27 C LIG 1 -7.866 3.217 -1.367 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -8.110 2.942 -2.725 0.00 0.00 -0.287 N ATOM 29 C LIG 1 -8.824 1.712 -3.124 0.00 0.00 +0.164 C ATOM 30 C LIG 1 -7.725 0.645 -3.105 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -6.432 1.437 -3.419 0.00 0.00 +0.093 C ATOM 32 C LIG 1 -6.900 2.906 -3.546 0.00 0.00 +0.131 C ATOM 33 O LIG 1 -6.719 3.457 -0.953 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 34 C LIG 1 -10.252 1.367 -2.653 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -10.511 0.041 -2.399 0.00 0.00 -0.307 N ATOM 36 H LIG 1 -9.734 -0.551 -2.146 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -11.129 2.232 -2.612 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -11.816 -0.397 -1.916 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -12.194 -1.694 -2.605 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -12.202 -2.925 -1.923 0.00 0.00 -0.042 A ATOM 41 C LIG 1 -12.579 -4.090 -2.612 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -12.922 -4.040 -3.964 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -12.897 -2.828 -4.645 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -11.879 -3.017 -0.450 0.00 0.00 +0.035 C ATOM 45 C LIG 1 -11.131 -1.794 0.075 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -12.537 -1.662 -3.970 0.00 0.00 +0.006 A ATOM 47 C LIG 1 -11.826 -0.513 -0.384 0.00 0.00 +0.027 C ENDBRANCH 35 38 ENDBRANCH 29 34 BRANCH 27 48 ATOM 48 C LIG 1 -9.058 3.298 -0.376 0.00 0.00 +0.164 C BRANCH 48 50 ATOM 49 C LIG 1 -8.435 1.353 1.004 0.00 0.00 +0.230 C ATOM 50 N LIG 1 -8.592 2.726 0.895 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -7.916 3.279 1.411 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -8.699 0.590 0.078 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 -7.910 0.888 2.379 0.00 0.00 +0.137 C ATOM 54 C LIG 1 -6.735 -0.063 2.166 0.00 0.00 +0.034 C BRANCH 53 56 ATOM 55 C LIG 1 -10.075 1.071 3.498 0.00 0.00 +0.101 C ATOM 56 N LIG 1 -8.971 0.191 3.136 0.00 0.00 -0.309 NA ATOM 57 H LIG 1 -8.571 -0.209 3.983 0.00 0.00 +0.122 HD ENDBRANCH 53 56 ENDBRANCH 49 53 ENDBRANCH 48 50 BRANCH 48 58 ATOM 58 C LIG 1 -9.610 4.751 -0.201 0.00 0.00 -0.011 C ATOM 59 C LIG 1 -8.552 5.730 0.351 0.00 0.00 +0.013 C ATOM 60 C LIG 1 -10.801 4.725 0.783 0.00 0.00 +0.013 C ATOM 61 C LIG 1 -10.122 5.313 -1.540 0.00 0.00 +0.013 C ENDBRANCH 48 58 ENDBRANCH 27 48 ENDBRANCH 23 31 ENDBRANCH 17 25 ENDBRANCH 13 20 ENDBRANCH 1 14 BRANCH 6 62 ATOM 62 C LIG 1 6.067 -2.759 2.110 0.00 0.00 +0.234 C ATOM 63 N LIG 1 6.600 -3.775 2.876 0.00 0.00 -0.307 N ATOM 64 H LIG 1 7.360 -3.557 3.509 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 5.307 -2.965 1.166 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 6.494 -5.168 2.462 0.00 0.00 +0.103 C ATOM 67 C LIG 1 7.885 -5.778 2.465 0.00 0.00 -0.024 A ATOM 68 C LIG 1 8.297 -6.673 3.470 0.00 0.00 -0.042 A ATOM 69 C LIG 1 9.601 -7.195 3.433 0.00 0.00 +0.004 A ATOM 70 C LIG 1 10.492 -6.810 2.432 0.00 0.00 +0.000 A ATOM 71 C LIG 1 10.096 -5.906 1.453 0.00 0.00 +0.000 A ATOM 72 C LIG 1 7.360 -7.124 4.564 0.00 0.00 +0.035 C ATOM 73 C LIG 1 6.132 -6.226 4.726 0.00 0.00 +0.007 C ATOM 74 C LIG 1 8.799 -5.393 1.467 0.00 0.00 +0.006 A ATOM 75 C LIG 1 5.509 -5.920 3.366 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 6 62 BRANCH 8 76 ATOM 76 C LIG 1 8.016 0.230 -0.714 0.00 0.00 +0.175 C BRANCH 76 77 ATOM 77 N LIG 1 9.422 -0.168 -1.027 0.00 0.00 -0.302 N ATOM 78 H LIG 1 10.114 0.294 -0.449 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 9.755 -1.481 -1.319 0.00 0.00 +0.230 C ATOM 80 O LIG 1 8.926 -2.388 -1.363 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 11.276 -1.761 -1.454 0.00 0.00 +0.137 C ATOM 82 C LIG 1 12.057 -0.659 -2.171 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 11.499 -3.104 -2.055 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 10.860 -3.742 -1.569 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 11.178 -3.169 -3.477 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 7.089 0.204 -1.991 0.00 0.00 +0.038 C ATOM 87 C LIG 1 6.468 -1.177 -2.278 0.00 0.00 +0.025 C ATOM 88 C LIG 1 5.952 1.255 -1.938 0.00 0.00 +0.025 C BRANCH 86 89 ATOM 89 S LIG 1 7.985 0.625 -3.630 0.00 0.00 -0.143 S BRANCH 89 90 ATOM 90 C LIG 1 9.078 2.031 -3.240 0.00 0.00 +0.165 C BRANCH 90 91 ATOM 91 C LIG 1 8.439 3.214 -2.615 0.00 0.00 +0.206 A ATOM 92 O LIG 1 8.795 3.471 -1.317 0.00 0.00 -0.443 OA ATOM 93 C LIG 1 8.113 4.612 -0.989 0.00 0.00 +0.131 A ATOM 94 C LIG 1 7.407 4.997 -2.110 0.00 0.00 +0.156 A ATOM 95 N LIG 1 7.613 4.103 -3.131 0.00 0.00 -0.221 NA BRANCH 93 96 ATOM 96 C LIG 1 8.296 5.135 0.407 0.00 0.00 +0.022 C ATOM 97 C LIG 1 7.485 6.423 0.624 0.00 0.00 +0.019 C ATOM 98 C LIG 1 7.816 4.080 1.422 0.00 0.00 +0.019 C ATOM 99 C LIG 1 9.785 5.441 0.653 0.00 0.00 +0.019 C ENDBRANCH 93 96 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 86 89 ENDBRANCH 76 86 ENDBRANCH 8 76 TORSDOF 22