REMARK Name = BDB006006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.422 0.329 0.380 0.00 0.00 -0.029 C ATOM 2 C LIG 1 1.217 0.052 1.425 0.00 0.00 -0.029 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.430 1.573 0.287 0.00 0.00 +0.051 C BRANCH 3 4 ATOM 4 C LIG 1 -1.914 1.298 0.515 0.00 0.00 +0.189 C BRANCH 4 5 ATOM 5 S LIG 1 -2.705 0.671 -0.966 0.00 0.00 +0.032 S ATOM 6 O LIG 1 -2.280 -0.689 -1.215 0.00 0.00 -0.158 OA ATOM 7 O LIG 1 -2.604 1.687 -1.989 0.00 0.00 -0.158 OA BRANCH 5 17 ATOM 8 C LIG 1 -6.075 -0.794 0.950 0.00 0.00 +0.175 C ATOM 9 C LIG 1 -6.854 0.325 1.680 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -6.991 0.229 2.906 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -7.348 1.431 1.014 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -6.732 2.080 -0.148 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -7.611 3.317 -0.356 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -7.895 3.759 1.069 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -6.644 1.238 -1.415 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -5.291 0.560 -1.669 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -4.372 0.590 -0.493 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 -8.068 2.437 1.827 0.00 0.00 +0.162 C ATOM 19 C LIG 1 -4.628 -0.385 0.626 0.00 0.00 +0.140 C BRANCH 18 20 ATOM 20 C LIG 1 -9.573 2.179 2.043 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -10.195 1.430 1.066 0.00 0.00 -0.303 N ATOM 22 H LIG 1 -9.616 1.054 0.326 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -10.198 2.774 2.924 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -11.628 1.562 0.831 0.00 0.00 +0.134 C BRANCH 24 25 ATOM 25 C LIG 1 -11.838 2.837 0.006 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -12.361 3.986 0.622 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -12.519 5.172 -0.096 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -12.152 5.228 -1.440 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.623 4.100 -2.065 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -11.460 2.913 -1.347 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 C LIG 1 -12.256 0.300 0.233 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -11.750 -0.969 0.547 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -12.362 -2.132 0.059 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -13.492 -2.046 -0.748 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -14.030 -0.798 -1.046 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -13.428 0.360 -0.547 0.00 0.00 +0.006 A ENDBRANCH 24 31 ENDBRANCH 21 24 ENDBRANCH 18 20 BRANCH 8 38 ATOM 37 C LIG 1 -7.865 -2.255 0.103 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -6.728 -1.512 -0.150 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -6.099 -1.952 -0.811 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -8.553 -2.097 1.108 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -8.208 -3.287 -0.997 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -8.910 -2.587 -2.153 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -8.359 -5.311 0.338 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -9.090 -4.338 -0.462 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -9.762 -3.873 0.159 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 8 38 ENDBRANCH 5 17 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 2 46 ATOM 46 C LIG 1 2.111 -1.145 1.614 0.00 0.00 +0.051 C BRANCH 46 47 ATOM 47 C LIG 1 2.281 -2.129 0.465 0.00 0.00 +0.189 C BRANCH 47 48 ATOM 48 S LIG 1 3.495 -1.638 -0.769 0.00 0.00 +0.032 S ATOM 49 O LIG 1 3.200 -2.379 -1.976 0.00 0.00 -0.158 OA ATOM 50 O LIG 1 3.612 -0.196 -0.802 0.00 0.00 -0.158 OA BRANCH 48 51 ATOM 51 N LIG 1 4.964 -2.267 -0.163 0.00 0.00 -0.179 NA ATOM 52 C LIG 1 5.574 -1.544 0.982 0.00 0.00 +0.140 C ATOM 53 C LIG 1 7.102 -1.406 0.896 0.00 0.00 +0.175 C ATOM 54 C LIG 1 7.599 -1.262 -0.547 0.00 0.00 +0.238 C ATOM 55 O LIG 1 7.579 -0.165 -1.111 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 8.229 -2.393 -1.102 0.00 0.00 -0.285 N ATOM 57 C LIG 1 7.451 -3.623 -1.314 0.00 0.00 +0.078 C ATOM 58 C LIG 1 6.831 -3.416 -2.707 0.00 0.00 +0.025 C ATOM 59 C LIG 1 7.775 -2.429 -3.424 0.00 0.00 +0.034 C ATOM 60 C LIG 1 6.552 -4.203 -0.216 0.00 0.00 +0.039 C ATOM 61 C LIG 1 8.878 -2.174 -2.404 0.00 0.00 +0.162 C ATOM 62 C LIG 1 5.103 -3.735 -0.144 0.00 0.00 +0.111 C BRANCH 61 63 ATOM 63 C LIG 1 9.787 -0.956 -2.643 0.00 0.00 +0.234 C ATOM 64 N LIG 1 10.568 -0.648 -1.550 0.00 0.00 -0.303 N ATOM 65 H LIG 1 10.248 -0.970 -0.648 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 9.933 -0.442 -3.748 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 11.503 0.461 -1.558 0.00 0.00 +0.134 C BRANCH 67 68 ATOM 68 C LIG 1 10.986 1.551 -0.624 0.00 0.00 -0.023 A ATOM 69 C LIG 1 11.486 1.745 0.674 0.00 0.00 +0.006 A ATOM 70 C LIG 1 10.977 2.755 1.492 0.00 0.00 +0.000 A ATOM 71 C LIG 1 9.948 3.576 1.038 0.00 0.00 +0.000 A ATOM 72 C LIG 1 9.423 3.386 -0.237 0.00 0.00 +0.000 A ATOM 73 C LIG 1 9.937 2.381 -1.060 0.00 0.00 +0.006 A ENDBRANCH 67 68 BRANCH 67 74 ATOM 74 C LIG 1 12.928 -0.008 -1.271 0.00 0.00 -0.023 A ATOM 75 C LIG 1 13.220 -1.201 -0.587 0.00 0.00 +0.006 A ATOM 76 C LIG 1 14.542 -1.580 -0.338 0.00 0.00 +0.000 A ATOM 77 C LIG 1 15.593 -0.776 -0.770 0.00 0.00 +0.000 A ATOM 78 C LIG 1 15.324 0.412 -1.446 0.00 0.00 +0.000 A ATOM 79 C LIG 1 14.003 0.797 -1.687 0.00 0.00 +0.006 A ENDBRANCH 67 74 ENDBRANCH 64 67 ENDBRANCH 61 63 BRANCH 53 80 ATOM 80 N LIG 1 7.550 -0.202 1.609 0.00 0.00 -0.302 N ATOM 81 H LIG 1 7.658 0.642 1.049 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 7.376 -0.090 2.973 0.00 0.00 +0.230 C ATOM 83 O LIG 1 7.082 -1.066 3.660 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 7.549 1.342 3.528 0.00 0.00 +0.137 C ATOM 85 C LIG 1 7.928 1.265 5.010 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 6.280 2.100 3.407 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 6.305 2.891 4.046 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 6.012 2.605 2.069 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 53 80 ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 2 46 TORSDOF 22