REMARK Name = BDB006018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.011 3.176 -0.333 0.00 0.00 +0.070 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.972 2.134 -0.857 0.00 0.00 -0.043 A ATOM 3 C LIG 1 2.416 1.088 -0.037 0.00 0.00 +0.006 A ATOM 4 C LIG 1 3.349 0.159 -0.510 0.00 0.00 +0.023 A ATOM 5 C LIG 1 3.852 0.256 -1.810 0.00 0.00 +0.033 A ATOM 6 C LIG 1 3.365 1.264 -2.649 0.00 0.00 +0.023 A ATOM 7 C LIG 1 2.439 2.199 -2.178 0.00 0.00 +0.006 A BRANCH 5 8 ATOM 8 N LIG 1 4.806 -0.628 -2.359 0.00 0.00 -0.297 N ATOM 9 H LIG 1 4.792 -0.680 -3.372 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 5.503 -1.647 -1.775 0.00 0.00 +0.137 C ATOM 11 S LIG 1 5.753 -3.003 -2.736 0.00 0.00 -0.018 S BRANCH 10 12 ATOM 12 N LIG 1 6.024 -1.488 -0.499 0.00 0.00 -0.310 N ATOM 13 C LIG 1 6.556 -0.189 -0.027 0.00 0.00 +0.138 C ATOM 14 C LIG 1 8.044 0.070 -0.321 0.00 0.00 +0.176 C ATOM 15 C LIG 1 8.971 0.028 0.915 0.00 0.00 +0.238 C ATOM 16 O LIG 1 9.713 1.000 1.138 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 9.084 -1.096 1.712 0.00 0.00 -0.285 N ATOM 18 C LIG 1 8.093 -2.146 1.976 0.00 0.00 +0.078 C ATOM 19 C LIG 1 8.790 -3.046 3.007 0.00 0.00 +0.025 C ATOM 20 C LIG 1 9.558 -2.048 3.852 0.00 0.00 +0.034 C ATOM 21 C LIG 1 7.598 -2.984 0.795 0.00 0.00 +0.041 C ATOM 22 C LIG 1 10.074 -1.055 2.811 0.00 0.00 +0.162 C ATOM 23 C LIG 1 6.165 -2.630 0.408 0.00 0.00 +0.108 C BRANCH 14 24 ATOM 24 N LIG 1 8.616 -0.705 -1.421 0.00 0.00 -0.301 N ATOM 25 H LIG 1 8.243 -1.625 -1.602 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 9.592 -0.192 -2.246 0.00 0.00 +0.230 C ATOM 27 O LIG 1 9.970 0.976 -2.162 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 10.258 -1.177 -3.240 0.00 0.00 +0.137 C ATOM 29 C LIG 1 9.334 -2.230 -3.842 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 30 N LIG 1 11.499 -1.752 -2.682 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 12.121 -0.978 -2.428 0.00 0.00 +0.122 HD ATOM 32 C LIG 1 11.329 -2.605 -1.516 0.00 0.00 +0.101 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 14 24 BRANCH 22 33 ATOM 33 C LIG 1 11.491 -1.412 2.315 0.00 0.00 +0.234 C ATOM 34 N LIG 1 12.052 -0.448 1.501 0.00 0.00 -0.303 N ATOM 35 H LIG 1 11.527 0.421 1.397 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 12.070 -2.453 2.621 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 13.486 -0.381 1.290 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 13.862 0.113 -0.103 0.00 0.00 -0.023 A ATOM 39 C LIG 1 13.086 1.033 -0.828 0.00 0.00 +0.006 A ATOM 40 C LIG 1 13.487 1.475 -2.091 0.00 0.00 +0.000 A ATOM 41 C LIG 1 14.671 1.002 -2.653 0.00 0.00 +0.000 A ATOM 42 C LIG 1 15.461 0.100 -1.947 0.00 0.00 +0.000 A ATOM 43 C LIG 1 15.064 -0.338 -0.683 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 14.116 0.421 2.427 0.00 0.00 -0.023 A ATOM 45 C LIG 1 14.555 -0.249 3.584 0.00 0.00 +0.006 A ATOM 46 C LIG 1 15.079 0.457 4.670 0.00 0.00 +0.000 A ATOM 47 C LIG 1 15.174 1.847 4.617 0.00 0.00 +0.000 A ATOM 48 C LIG 1 14.738 2.528 3.483 0.00 0.00 +0.000 A ATOM 49 C LIG 1 14.205 1.824 2.401 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 53 ATOM 50 C LIG 1 -3.209 2.179 -0.381 0.00 0.00 +0.033 A ATOM 51 C LIG 1 -2.504 2.245 0.825 0.00 0.00 +0.023 A ATOM 52 C LIG 1 -1.137 2.545 0.843 0.00 0.00 +0.006 A ATOM 53 C LIG 1 -0.445 2.772 -0.351 0.00 0.00 -0.043 A ATOM 54 C LIG 1 -1.141 2.655 -1.560 0.00 0.00 +0.006 A ATOM 55 C LIG 1 -2.508 2.350 -1.574 0.00 0.00 +0.023 A BRANCH 50 56 ATOM 56 N LIG 1 -4.589 1.882 -0.315 0.00 0.00 -0.297 N ATOM 57 H LIG 1 -4.918 1.637 0.607 0.00 0.00 +0.154 HD BRANCH 56 58 ATOM 58 C LIG 1 -5.628 2.206 -1.183 0.00 0.00 +0.137 C ATOM 59 S LIG 1 -5.572 3.440 -2.324 0.00 0.00 -0.018 S BRANCH 58 69 ATOM 60 C LIG 1 -9.339 1.118 -1.000 0.00 0.00 +0.176 C ATOM 61 C LIG 1 -9.548 1.515 0.469 0.00 0.00 +0.238 C ATOM 62 O LIG 1 -10.025 2.616 0.760 0.00 0.00 -0.273 OA ATOM 63 N LIG 1 -9.339 0.542 1.435 0.00 0.00 -0.285 N ATOM 64 C LIG 1 -8.361 -0.550 1.384 0.00 0.00 +0.078 C ATOM 65 C LIG 1 -8.306 -1.067 2.837 0.00 0.00 +0.025 C ATOM 66 C LIG 1 -9.592 -0.598 3.479 0.00 0.00 +0.034 C ATOM 67 C LIG 1 -6.924 -0.149 1.000 0.00 0.00 +0.041 C ATOM 68 C LIG 1 -6.636 0.013 -0.490 0.00 0.00 +0.108 C ATOM 69 N LIG 1 -6.786 1.403 -0.944 0.00 0.00 -0.310 N ATOM 70 C LIG 1 -9.880 0.737 2.793 0.00 0.00 +0.162 C ATOM 71 C LIG 1 -8.072 1.756 -1.578 0.00 0.00 +0.138 C BRANCH 60 73 ATOM 72 C LIG 1 -10.993 1.446 -2.950 0.00 0.00 +0.230 C ATOM 73 N LIG 1 -10.544 1.620 -1.683 0.00 0.00 -0.301 N ATOM 74 H LIG 1 -10.876 2.512 -1.312 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -11.668 2.369 -3.432 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 -10.639 0.227 -3.832 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -10.407 -1.098 -3.111 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 -9.293 -0.326 -5.800 0.00 0.00 +0.101 C ATOM 79 N LIG 1 -9.515 0.619 -4.712 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 -9.758 1.534 -5.113 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 60 73 BRANCH 70 81 ATOM 81 C LIG 1 -11.404 0.970 2.886 0.00 0.00 +0.234 C ATOM 82 N LIG 1 -12.144 0.329 1.914 0.00 0.00 -0.303 N ATOM 83 H LIG 1 -11.656 0.009 1.090 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -11.912 1.527 3.856 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 -13.586 0.486 1.811 0.00 0.00 +0.134 C BRANCH 85 86 ATOM 86 C LIG 1 -13.963 0.423 0.332 0.00 0.00 -0.023 A ATOM 87 C LIG 1 -14.027 1.614 -0.409 0.00 0.00 +0.006 A ATOM 88 C LIG 1 -14.327 1.587 -1.773 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -14.547 0.371 -2.417 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -14.478 -0.820 -1.700 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -14.183 -0.797 -0.334 0.00 0.00 +0.006 A ENDBRANCH 85 86 BRANCH 85 92 ATOM 92 C LIG 1 -14.373 -0.497 2.677 0.00 0.00 -0.023 A ATOM 93 C LIG 1 -13.828 -1.702 3.155 0.00 0.00 +0.006 A ATOM 94 C LIG 1 -14.605 -2.588 3.908 0.00 0.00 +0.000 A ATOM 95 C LIG 1 -15.942 -2.293 4.178 0.00 0.00 +0.000 A ATOM 96 C LIG 1 -16.500 -1.105 3.712 0.00 0.00 +0.000 A ATOM 97 C LIG 1 -15.723 -0.216 2.965 0.00 0.00 +0.006 A ENDBRANCH 85 92 ENDBRANCH 82 85 ENDBRANCH 70 81 ENDBRANCH 58 69 ENDBRANCH 56 58 ENDBRANCH 50 56 ENDBRANCH 1 53 TORSDOF 22