REMARK Name = BDB006016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.307 1.161 0.269 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.027 1.365 -0.089 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -1.883 0.276 -0.276 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.418 -1.032 -0.091 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.082 -1.238 0.262 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.775 -0.144 0.463 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.233 -2.177 -0.295 0.00 0.00 -0.297 N ATOM 8 H LIG 1 -1.702 -2.978 -0.645 0.00 0.00 +0.154 HD BRANCH 7 9 ATOM 9 C LIG 1 -3.521 -2.179 -0.756 0.00 0.00 +0.137 C ATOM 10 S LIG 1 -3.759 -3.001 -2.199 0.00 0.00 -0.018 S BRANCH 9 11 ATOM 11 N LIG 1 -4.497 -1.557 0.038 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -5.904 -1.504 -0.411 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -6.841 -2.429 0.374 0.00 0.00 +0.176 C ATOM 14 C LIG 1 -7.932 -1.593 1.054 0.00 0.00 +0.238 C ATOM 15 O LIG 1 -9.111 -1.687 0.677 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 -7.591 -0.714 2.069 0.00 0.00 -0.285 N ATOM 17 C LIG 1 -6.350 -0.685 2.858 0.00 0.00 +0.078 C ATOM 18 C LIG 1 -6.658 0.336 3.964 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -8.137 0.137 4.232 0.00 0.00 +0.034 C ATOM 20 C LIG 1 -5.065 -0.257 2.146 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -8.703 -0.111 2.837 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -4.274 -1.388 1.489 0.00 0.00 +0.108 C BRANCH 13 23 ATOM 23 N LIG 1 -7.540 -3.379 -0.491 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -8.487 -3.112 -0.753 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -7.122 -4.676 -0.671 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -6.071 -5.117 -0.198 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.117 -5.556 -1.460 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -9.008 -6.306 -0.469 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 29 N LIG 1 -7.415 -6.529 -2.309 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -6.642 -6.906 -1.771 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -6.894 -5.908 -3.525 0.00 0.00 +0.101 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 13 23 BRANCH 21 32 ATOM 32 C LIG 1 -9.286 1.175 2.215 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -8.603 1.637 1.113 0.00 0.00 -0.303 N ATOM 34 H LIG 1 -7.920 0.983 0.765 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -10.276 1.711 2.691 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -9.105 2.561 0.110 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 -9.942 1.889 -0.978 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -9.758 2.243 -2.331 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -10.503 1.628 -3.337 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -11.448 0.663 -3.014 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -11.672 0.323 -1.687 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -10.922 0.931 -0.676 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 -9.640 3.867 0.671 0.00 0.00 -0.023 A ATOM 44 C LIG 1 -11.008 4.133 0.811 0.00 0.00 +0.006 A ATOM 45 C LIG 1 -11.457 5.369 1.290 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -10.547 6.358 1.643 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -9.182 6.107 1.532 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -8.732 4.870 1.062 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 49 ATOM 49 N LIG 1 1.088 2.325 0.469 0.00 0.00 -0.297 N ATOM 50 H LIG 1 0.513 3.085 0.834 0.00 0.00 +0.154 HD BRANCH 49 51 ATOM 51 C LIG 1 2.362 2.385 0.962 0.00 0.00 +0.137 C ATOM 52 S LIG 1 2.497 3.177 2.445 0.00 0.00 -0.018 S BRANCH 51 62 ATOM 53 C LIG 1 5.643 0.734 0.507 0.00 0.00 +0.176 C ATOM 54 C LIG 1 6.844 1.057 -0.403 0.00 0.00 +0.238 C ATOM 55 O LIG 1 7.957 1.302 0.073 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 6.620 1.128 -1.763 0.00 0.00 -0.285 N ATOM 57 C LIG 1 5.379 0.768 -2.482 0.00 0.00 +0.078 C ATOM 58 C LIG 1 5.858 0.768 -3.954 0.00 0.00 +0.025 C ATOM 59 C LIG 1 6.837 1.918 -3.976 0.00 0.00 +0.034 C ATOM 60 C LIG 1 4.242 1.801 -2.295 0.00 0.00 +0.041 C ATOM 61 C LIG 1 3.195 1.435 -1.225 0.00 0.00 +0.108 C ATOM 62 N LIG 1 3.420 1.910 0.160 0.00 0.00 -0.310 N ATOM 63 C LIG 1 7.634 1.696 -2.687 0.00 0.00 +0.162 C ATOM 64 C LIG 1 4.822 2.021 0.630 0.00 0.00 +0.138 C BRANCH 63 65 ATOM 65 C LIG 1 8.915 0.858 -2.991 0.00 0.00 +0.234 C ATOM 66 N LIG 1 9.588 0.415 -1.867 0.00 0.00 -0.303 N ATOM 67 H LIG 1 9.216 0.740 -0.980 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 9.394 0.744 -4.121 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 11.037 0.256 -1.891 0.00 0.00 +0.134 C BRANCH 69 70 ATOM 70 C LIG 1 11.640 1.640 -1.649 0.00 0.00 -0.023 A ATOM 71 C LIG 1 12.170 2.374 -2.719 0.00 0.00 +0.006 A ATOM 72 C LIG 1 12.685 3.660 -2.520 0.00 0.00 +0.000 A ATOM 73 C LIG 1 12.641 4.239 -1.251 0.00 0.00 +0.000 A ATOM 74 C LIG 1 12.115 3.519 -0.178 0.00 0.00 +0.000 A ATOM 75 C LIG 1 11.623 2.230 -0.375 0.00 0.00 +0.006 A ENDBRANCH 69 70 BRANCH 69 76 ATOM 76 C LIG 1 11.540 -0.805 -0.901 0.00 0.00 -0.023 A ATOM 77 C LIG 1 12.923 -0.924 -0.645 0.00 0.00 +0.006 A ATOM 78 C LIG 1 13.417 -1.912 0.205 0.00 0.00 +0.000 A ATOM 79 C LIG 1 12.537 -2.796 0.822 0.00 0.00 +0.000 A ATOM 80 C LIG 1 11.165 -2.715 0.565 0.00 0.00 +0.000 A ATOM 81 C LIG 1 10.669 -1.728 -0.290 0.00 0.00 +0.006 A ENDBRANCH 69 76 ENDBRANCH 66 69 ENDBRANCH 63 65 BRANCH 53 83 ATOM 82 C LIG 1 6.389 -1.042 2.050 0.00 0.00 +0.230 C ATOM 83 N LIG 1 6.141 0.297 1.813 0.00 0.00 -0.301 N ATOM 84 H LIG 1 6.671 0.961 2.361 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 6.093 -1.946 1.264 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 7.102 -1.303 3.399 0.00 0.00 +0.137 C ATOM 87 C LIG 1 8.614 -1.162 3.179 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 7.360 -3.058 5.098 0.00 0.00 +0.101 C ATOM 89 N LIG 1 6.649 -2.610 3.914 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 6.717 -3.300 3.166 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 53 83 ENDBRANCH 51 62 ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 20