REMARK Name = BDB006023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.587 -0.816 1.052 0.00 0.00 +0.107 A ATOM 2 C LIG 1 0.293 -0.457 0.031 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.231 -1.393 -0.407 0.00 0.00 +0.107 A ATOM 4 C LIG 1 1.286 -2.672 0.164 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.426 -3.006 1.209 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.507 -2.075 1.663 0.00 0.00 +0.028 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -1.793 0.363 1.630 0.00 0.00 +0.061 S ATOM 8 O LIG 1 -2.284 -0.099 2.910 0.00 0.00 -0.153 OA ATOM 9 O LIG 1 -1.205 1.679 1.487 0.00 0.00 -0.153 OA BRANCH 7 19 ATOM 10 C LIG 1 -5.258 -0.973 0.588 0.00 0.00 +0.175 C ATOM 11 C LIG 1 -5.973 -0.319 -0.617 0.00 0.00 +0.238 C ATOM 12 O LIG 1 -6.553 -1.023 -1.457 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 -6.009 1.055 -0.722 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.252 2.048 0.039 0.00 0.00 +0.078 C ATOM 15 C LIG 1 -6.095 3.326 -0.093 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -6.773 3.173 -1.455 0.00 0.00 +0.034 C ATOM 17 C LIG 1 -3.846 2.278 -0.548 0.00 0.00 +0.039 C ATOM 18 C LIG 1 -3.006 1.017 -0.727 0.00 0.00 +0.111 C ATOM 19 N LIG 1 -3.047 0.212 0.504 0.00 0.00 -0.174 NA ATOM 20 C LIG 1 -7.065 1.674 -1.521 0.00 0.00 +0.162 C ATOM 21 C LIG 1 -3.745 -1.095 0.381 0.00 0.00 +0.141 C BRANCH 10 23 ATOM 22 C LIG 1 -5.773 -3.080 1.835 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -5.901 -2.295 0.715 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -6.673 -2.455 0.079 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -4.930 -2.842 2.700 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -6.667 -4.352 1.880 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -8.059 -4.170 1.276 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -7.565 -4.089 4.154 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -6.720 -4.884 3.266 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -5.763 -4.832 3.630 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 10 23 BRANCH 20 31 ATOM 31 C LIG 1 -8.450 1.383 -0.888 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -9.494 1.502 -1.780 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -9.283 1.674 -2.751 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -8.581 1.112 0.305 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -10.893 1.228 -1.470 0.00 0.00 +0.134 C BRANCH 35 36 ATOM 36 C LIG 1 -11.123 -0.126 -0.802 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -10.812 -1.304 -1.510 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -11.002 -2.562 -0.933 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -11.509 -2.665 0.360 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -11.809 -1.514 1.078 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -11.615 -0.254 0.504 0.00 0.00 +0.006 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 -11.633 2.431 -0.893 0.00 0.00 -0.023 A ATOM 43 C LIG 1 -12.944 2.704 -1.324 0.00 0.00 +0.006 A ATOM 44 C LIG 1 -13.661 3.789 -0.814 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -13.082 4.614 0.143 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -11.793 4.350 0.601 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -11.075 3.267 0.088 0.00 0.00 +0.006 A ENDBRANCH 35 42 ENDBRANCH 32 35 ENDBRANCH 20 31 ENDBRANCH 7 19 ENDBRANCH 1 7 BRANCH 3 48 ATOM 48 S LIG 1 2.288 -1.014 -1.784 0.00 0.00 +0.061 S ATOM 49 O LIG 1 2.496 -2.241 -2.522 0.00 0.00 -0.153 OA ATOM 50 O LIG 1 1.751 0.164 -2.439 0.00 0.00 -0.153 OA BRANCH 48 51 ATOM 51 N LIG 1 3.756 -0.571 -1.052 0.00 0.00 -0.174 NA ATOM 52 C LIG 1 4.564 -1.661 -0.439 0.00 0.00 +0.141 C ATOM 53 C LIG 1 6.069 -1.361 -0.402 0.00 0.00 +0.175 C ATOM 54 C LIG 1 6.636 -1.090 -1.808 0.00 0.00 +0.238 C ATOM 55 O LIG 1 7.100 -2.029 -2.461 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 6.672 0.222 -2.296 0.00 0.00 -0.285 N ATOM 57 C LIG 1 5.518 1.148 -2.323 0.00 0.00 +0.078 C ATOM 58 C LIG 1 6.097 2.341 -3.094 0.00 0.00 +0.025 C ATOM 59 C LIG 1 6.882 1.676 -4.209 0.00 0.00 +0.034 C ATOM 60 C LIG 1 4.892 1.638 -1.011 0.00 0.00 +0.039 C ATOM 61 C LIG 1 7.449 0.415 -3.552 0.00 0.00 +0.162 C ATOM 62 C LIG 1 3.820 0.737 -0.378 0.00 0.00 +0.111 C BRANCH 53 63 ATOM 63 N LIG 1 6.489 -0.339 0.565 0.00 0.00 -0.302 N ATOM 64 H LIG 1 7.107 0.387 0.235 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 6.388 -0.548 1.924 0.00 0.00 +0.230 C ATOM 66 O LIG 1 5.884 -1.564 2.394 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 6.925 0.617 2.789 0.00 0.00 +0.137 C ATOM 68 C LIG 1 8.453 0.606 2.776 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 6.464 0.500 4.188 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 6.562 -0.483 4.465 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 5.066 0.884 4.346 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 53 63 BRANCH 61 72 ATOM 72 C LIG 1 8.970 0.561 -3.336 0.00 0.00 +0.234 C ATOM 73 N LIG 1 9.354 0.686 -2.018 0.00 0.00 -0.303 N ATOM 74 H LIG 1 8.665 0.374 -1.352 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 9.760 0.628 -4.277 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 10.742 0.494 -1.625 0.00 0.00 +0.134 C BRANCH 76 77 ATOM 77 C LIG 1 11.124 1.411 -0.459 0.00 0.00 -0.023 A ATOM 78 C LIG 1 12.243 1.131 0.346 0.00 0.00 +0.006 A ATOM 79 C LIG 1 12.608 1.986 1.390 0.00 0.00 +0.000 A ATOM 80 C LIG 1 11.885 3.149 1.627 0.00 0.00 +0.000 A ATOM 81 C LIG 1 10.801 3.468 0.815 0.00 0.00 +0.000 A ATOM 82 C LIG 1 10.426 2.611 -0.220 0.00 0.00 +0.006 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 10.918 -1.001 -1.359 0.00 0.00 -0.023 A ATOM 84 C LIG 1 11.497 -1.820 -2.341 0.00 0.00 +0.006 A ATOM 85 C LIG 1 11.614 -3.197 -2.141 0.00 0.00 +0.000 A ATOM 86 C LIG 1 11.150 -3.774 -0.961 0.00 0.00 +0.000 A ATOM 87 C LIG 1 10.564 -2.979 0.019 0.00 0.00 +0.000 A ATOM 88 C LIG 1 10.443 -1.604 -0.180 0.00 0.00 +0.006 A ENDBRANCH 76 83 ENDBRANCH 73 76 ENDBRANCH 61 72 ENDBRANCH 48 51 ENDBRANCH 3 48 TORSDOF 18