REMARK Name = BDB057762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.771 -0.733 -1.165 0.00 0.00 -0.060 C ATOM 2 C LIG 1 0.579 -0.651 -1.055 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.945 -0.534 -0.875 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -2.131 -0.411 -0.724 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -3.572 -0.201 -0.539 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -3.900 1.144 -0.893 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 -4.226 1.280 -2.281 0.00 0.00 +0.148 C ATOM 8 C LIG 1 -5.761 1.167 -2.563 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -5.912 2.103 -3.727 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -4.811 2.961 -3.835 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -4.756 3.939 -4.813 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.830 4.048 -5.699 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.937 3.191 -5.592 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.986 2.212 -4.597 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.808 2.688 -2.762 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 -6.580 1.620 -1.454 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -6.646 2.619 -1.306 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -7.022 0.751 -0.483 0.00 0.00 +0.235 C ATOM 19 O LIG 1 -6.854 -0.469 -0.553 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 -7.660 1.442 0.735 0.00 0.00 +0.172 C ATOM 21 N LIG 1 -8.722 0.609 1.304 0.00 0.00 -0.278 N ATOM 22 C LIG 1 -9.884 0.453 0.566 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -10.056 1.058 -0.497 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -8.744 0.565 2.753 0.00 0.00 +0.178 C ATOM 25 S LIG 1 -7.400 1.604 3.356 0.00 0.00 -0.139 S ATOM 26 C LIG 1 -6.554 1.633 1.766 0.00 0.00 +0.102 C BRANCH 22 27 ATOM 27 C LIG 1 -10.953 -0.546 1.083 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 -10.858 -1.935 0.409 0.00 0.00 +0.018 C ATOM 29 C LIG 1 -10.787 -1.906 -1.125 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -10.896 -3.309 -1.728 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -10.389 -4.417 -0.801 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -9.258 -3.930 0.090 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -9.681 -2.756 0.976 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 N LIG 1 -12.235 0.100 0.805 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -12.381 0.345 -0.168 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -12.760 0.983 1.730 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -12.391 1.006 2.901 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -13.796 1.981 1.174 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -14.964 1.260 0.509 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -13.167 2.910 0.209 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -12.702 2.397 -0.538 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -12.192 3.787 0.849 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 27 34 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 43 ATOM 43 C LIG 1 3.228 -0.843 -1.286 0.00 0.00 +0.249 C BRANCH 43 44 ATOM 44 O LIG 1 3.895 -0.398 -0.101 0.00 0.00 -0.362 OA BRANCH 44 46 ATOM 45 C LIG 1 5.106 -1.446 1.789 0.00 0.00 +0.133 C ATOM 46 C LIG 1 3.761 -1.311 1.002 0.00 0.00 +0.148 C ATOM 47 C LIG 1 2.722 -0.768 2.010 0.00 0.00 +0.069 C ATOM 48 C LIG 1 3.270 -1.231 3.318 0.00 0.00 -0.040 A ATOM 49 C LIG 1 2.618 -1.269 4.540 0.00 0.00 +0.004 A ATOM 50 C LIG 1 3.322 -1.731 5.652 0.00 0.00 +0.000 A ATOM 51 C LIG 1 4.661 -2.135 5.535 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.312 -2.080 4.301 0.00 0.00 +0.006 A ATOM 53 C LIG 1 4.607 -1.623 3.198 0.00 0.00 -0.021 A BRANCH 45 55 ATOM 54 C LIG 1 7.297 -0.313 1.926 0.00 0.00 +0.235 C ATOM 55 N LIG 1 5.944 -0.266 1.682 0.00 0.00 -0.304 N ATOM 56 H LIG 1 5.473 0.589 1.421 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 7.862 -1.361 2.237 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 9.989 0.319 0.699 0.00 0.00 +0.237 C ATOM 59 N LIG 1 9.479 1.022 1.797 0.00 0.00 -0.278 N ATOM 60 C LIG 1 8.019 1.051 1.960 0.00 0.00 +0.172 C ATOM 61 C LIG 1 7.521 2.155 1.038 0.00 0.00 +0.102 C ATOM 62 S LIG 1 8.796 3.465 1.239 0.00 0.00 -0.139 S ATOM 63 C LIG 1 9.997 2.350 2.056 0.00 0.00 +0.178 C ATOM 64 O LIG 1 9.254 -0.242 -0.121 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 11.528 0.214 0.569 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 12.088 1.127 -0.550 0.00 0.00 +0.018 C ATOM 67 C LIG 1 13.624 1.202 -0.455 0.00 0.00 +0.006 C ATOM 68 C LIG 1 14.218 2.122 -1.518 0.00 0.00 +0.000 C ATOM 69 C LIG 1 13.778 1.724 -2.922 0.00 0.00 +0.000 C ATOM 70 C LIG 1 12.261 1.646 -3.034 0.00 0.00 +0.000 C ATOM 71 C LIG 1 11.664 0.718 -1.974 0.00 0.00 +0.006 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 12.211 -2.024 1.357 0.00 0.00 +0.230 C ATOM 73 N LIG 1 11.828 -1.196 0.323 0.00 0.00 -0.302 N ATOM 74 H LIG 1 11.252 -1.624 -0.395 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 12.466 -1.600 2.485 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 12.247 -3.539 1.042 0.00 0.00 +0.137 C ATOM 77 C LIG 1 12.575 -3.891 -0.408 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 9.802 -3.878 0.879 0.00 0.00 +0.101 C ATOM 79 N LIG 1 11.041 -4.214 1.567 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 10.944 -3.942 2.550 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 45 55 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 21