REMARK Name = BDB062978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.552 5.477 1.117 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 5.435 4.536 0.278 0.00 0.00 +0.234 C ATOM 3 N LIG 1 4.768 3.453 -0.262 0.00 0.00 -0.303 N ATOM 4 H LIG 1 3.826 3.262 0.067 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 6.622 4.784 0.073 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 5.427 2.444 -1.081 0.00 0.00 +0.156 C ATOM 7 C LIG 1 6.033 3.014 -2.357 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C LIG 1 6.451 1.655 -0.245 0.00 0.00 +0.234 C ATOM 9 N LIG 1 5.934 0.867 0.765 0.00 0.00 -0.302 N ATOM 10 H LIG 1 6.526 0.943 1.595 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 7.656 1.594 -0.493 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 5.740 -0.566 0.472 0.00 0.00 +0.169 C BRANCH 12 13 ATOM 13 C LIG 1 5.430 -1.327 1.786 0.00 0.00 +0.234 C ATOM 14 N LIG 1 4.760 -2.531 1.633 0.00 0.00 -0.302 N ATOM 15 H LIG 1 4.754 -2.947 0.708 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 5.825 -0.924 2.881 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 4.791 -3.516 2.731 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 6.164 -4.197 2.607 0.00 0.00 +0.231 C ATOM 19 O LIG 1 6.408 -5.083 1.789 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 7.152 -3.648 3.377 0.00 0.00 -0.328 N ATOM 21 H LIG 1 8.087 -3.858 3.043 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 7.039 -2.678 3.656 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 3.699 -4.587 2.580 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 2.337 -4.222 3.179 0.00 0.00 +0.004 C BRANCH 24 25 ATOM 25 C LIG 1 2.366 -3.998 4.694 0.00 0.00 +0.019 C BRANCH 25 26 ATOM 26 C LIG 1 1.078 -4.428 5.402 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 N LIG 1 -0.140 -3.806 4.894 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -0.578 -4.266 4.104 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -0.705 -2.603 5.280 0.00 0.00 +0.135 C ATOM 30 S LIG 1 0.012 -1.508 6.321 0.00 0.00 -0.019 S BRANCH 29 31 ATOM 31 N LIG 1 -1.975 -2.482 4.726 0.00 0.00 -0.297 N ATOM 32 H LIG 1 -2.502 -3.348 4.755 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -2.740 -1.310 4.541 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -2.159 -0.110 4.139 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -2.996 0.968 3.910 0.00 0.00 +0.068 A ATOM 36 C LIG 1 -2.639 2.282 3.403 0.00 0.00 +0.341 C ATOM 37 O LIG 1 -3.779 3.030 3.395 0.00 0.00 -0.440 OA ATOM 38 C LIG 1 -4.942 2.276 3.852 0.00 0.00 +0.196 C ATOM 39 C LIG 1 -5.461 2.899 5.135 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -6.844 2.998 5.330 0.00 0.00 +0.140 A ATOM 41 C LIG 1 -7.371 3.471 6.534 0.00 0.00 +0.092 A ATOM 42 C LIG 1 -6.507 3.855 7.554 0.00 0.00 +0.120 A ATOM 43 C LIG 1 -5.132 3.783 7.381 0.00 0.00 +0.046 A ATOM 44 O LIG 1 -7.768 2.634 4.379 0.00 0.00 -0.455 OA ATOM 45 C LIG 1 -7.332 2.437 3.092 0.00 0.00 +0.140 A ATOM 46 C LIG 1 -8.330 2.390 2.116 0.00 0.00 +0.092 A ATOM 47 C LIG 1 -7.984 2.193 0.787 0.00 0.00 +0.120 A ATOM 48 C LIG 1 -6.653 2.035 0.421 0.00 0.00 +0.046 A ATOM 49 C LIG 1 -5.656 2.077 1.399 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -4.608 3.310 6.177 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -5.984 2.278 2.753 0.00 0.00 +0.047 A ATOM 52 O LIG 1 -1.537 2.612 3.009 0.00 0.00 -0.245 OA ATOM 53 C LIG 1 -4.360 0.915 4.100 0.00 0.00 +0.019 A ATOM 54 C LIG 1 -4.956 -0.276 4.484 0.00 0.00 +0.011 A ATOM 55 C LIG 1 -4.139 -1.399 4.676 0.00 0.00 +0.024 A BRANCH 47 56 ATOM 56 O LIG 1 -8.984 2.154 -0.139 0.00 0.00 -0.507 OA ATOM 57 H LIG 1 -8.587 1.977 -1.009 0.00 0.00 +0.292 HD ENDBRANCH 47 56 BRANCH 42 58 ATOM 58 O LIG 1 -6.974 4.310 8.750 0.00 0.00 -0.507 OA ATOM 59 H LIG 1 -7.942 4.389 8.697 0.00 0.00 +0.292 HD ENDBRANCH 42 58 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 60 ATOM 60 C LIG 1 6.904 -1.248 -0.264 0.00 0.00 +0.152 C BRANCH 60 61 ATOM 61 C LIG 1 8.149 -1.396 0.576 0.00 0.00 +0.307 C ATOM 62 O LIG 1 8.440 -2.434 1.152 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 O LIG 1 8.927 -0.302 0.652 0.00 0.00 -0.481 OA ATOM 64 H LIG 1 8.611 0.487 0.138 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 12 60 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 66 ATOM 65 C LIG 1 4.076 3.820 2.905 0.00 0.00 +0.234 C ATOM 66 N LIG 1 3.635 4.762 1.993 0.00 0.00 -0.302 N ATOM 67 H LIG 1 2.687 4.602 1.642 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 5.259 3.513 3.014 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C LIG 1 2.944 3.093 3.648 0.00 0.00 +0.169 C BRANCH 69 71 ATOM 70 C LIG 1 1.798 2.078 1.686 0.00 0.00 +0.234 C ATOM 71 N LIG 1 2.482 1.927 2.871 0.00 0.00 -0.302 N ATOM 72 H LIG 1 2.242 1.125 3.445 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 1.822 3.135 1.049 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C LIG 1 0.947 0.870 1.232 0.00 0.00 +0.163 C BRANCH 74 76 ATOM 75 C LIG 1 0.957 1.163 -1.249 0.00 0.00 +0.234 C ATOM 76 N LIG 1 0.303 1.221 -0.037 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -0.385 1.962 0.045 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 2.119 0.769 -1.366 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 0.097 1.573 -2.469 0.00 0.00 +0.159 C BRANCH 79 81 ATOM 80 C LIG 1 0.689 2.005 -4.845 0.00 0.00 +0.231 C ATOM 81 N LIG 1 0.974 1.422 -3.629 0.00 0.00 -0.303 N ATOM 82 H LIG 1 1.652 0.673 -3.578 0.00 0.00 +0.149 HD ATOM 83 O LIG 1 -0.107 2.927 -4.974 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 1.475 1.374 -6.009 0.00 0.00 +0.200 C BRANCH 84 86 ATOM 85 C LIG 1 -0.452 0.607 -7.306 0.00 0.00 +0.234 C ATOM 86 N LIG 1 0.738 1.319 -7.257 0.00 0.00 -0.305 N ATOM 87 H LIG 1 1.273 1.401 -8.111 0.00 0.00 +0.149 HD ATOM 88 O LIG 1 -1.001 0.194 -6.283 0.00 0.00 -0.274 OA BRANCH 85 91 ATOM 89 C LIG 1 -2.595 -1.492 -8.329 0.00 0.00 +0.237 C ATOM 90 N LIG 1 -2.359 -0.177 -8.671 0.00 0.00 -0.288 N ATOM 91 C LIG 1 -0.993 0.344 -8.732 0.00 0.00 +0.162 C ATOM 92 C LIG 1 -1.113 1.606 -9.594 0.00 0.00 +0.033 C ATOM 93 C LIG 1 -2.547 2.061 -9.358 0.00 0.00 +0.021 C ATOM 94 C LIG 1 -3.307 0.749 -9.270 0.00 0.00 +0.109 C ATOM 95 O LIG 1 -1.659 -2.279 -8.137 0.00 0.00 -0.274 OA BRANCH 89 96 ATOM 96 C LIG 1 -4.061 -1.957 -8.140 0.00 0.00 +0.162 C BRANCH 96 99 ATOM 97 C LIG 1 -4.867 -5.401 -9.556 0.00 0.00 +0.109 C ATOM 98 C LIG 1 -5.082 -3.947 -9.239 0.00 0.00 +0.211 C ATOM 99 N LIG 1 -4.071 -3.372 -8.521 0.00 0.00 -0.304 N ATOM 100 H LIG 1 -3.212 -3.883 -8.341 0.00 0.00 +0.149 HD ATOM 101 O LIG 1 -6.081 -3.338 -9.616 0.00 0.00 -0.276 OA ENDBRANCH 96 99 BRANCH 96 102 ATOM 102 C LIG 1 -4.593 -1.796 -6.694 0.00 0.00 +0.012 C ATOM 103 C LIG 1 -3.674 -2.417 -5.636 0.00 0.00 +0.009 C ATOM 104 C LIG 1 -4.896 -0.346 -6.321 0.00 0.00 +0.009 C ENDBRANCH 96 102 ENDBRANCH 89 96 ENDBRANCH 85 91 ENDBRANCH 84 86 ENDBRANCH 80 84 ENDBRANCH 79 81 BRANCH 79 105 ATOM 105 C LIG 1 -1.118 0.639 -2.631 0.00 0.00 +0.041 C BRANCH 105 106 ATOM 106 C LIG 1 -2.348 1.088 -1.844 0.00 0.00 +0.098 C BRANCH 106 107 ATOM 107 C LIG 1 -3.587 0.243 -2.067 0.00 0.00 +0.211 C ATOM 108 O LIG 1 -4.716 0.721 -2.070 0.00 0.00 -0.276 OA ATOM 109 N LIG 1 -3.423 -1.107 -2.117 0.00 0.00 -0.329 N ATOM 110 H LIG 1 -2.565 -1.527 -2.450 0.00 0.00 +0.145 HD ATOM 111 H LIG 1 -4.268 -1.637 -2.305 0.00 0.00 +0.145 HD ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 79 105 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 112 ATOM 112 C LIG 1 1.702 -0.473 1.238 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 C LIG 1 0.901 -1.641 0.696 0.00 0.00 -0.042 A ATOM 114 C LIG 1 -0.203 -2.141 1.404 0.00 0.00 +0.045 A ATOM 115 C LIG 1 -0.918 -3.232 0.917 0.00 0.00 +0.159 A ATOM 116 F LIG 1 -1.946 -3.718 1.628 0.00 0.00 -0.202 F ATOM 117 C LIG 1 -0.558 -3.823 -0.284 0.00 0.00 +0.158 A ATOM 118 F LIG 1 -1.246 -4.873 -0.757 0.00 0.00 -0.202 F ATOM 119 C LIG 1 0.529 -3.342 -1.006 0.00 0.00 +0.041 A ATOM 120 C LIG 1 1.259 -2.258 -0.513 0.00 0.00 +0.007 A ENDBRANCH 112 113 ENDBRANCH 74 112 ENDBRANCH 70 74 ENDBRANCH 69 71 BRANCH 69 121 ATOM 121 C LIG 1 3.472 2.680 5.021 0.00 0.00 +0.152 C BRANCH 121 122 ATOM 122 C LIG 1 2.359 2.147 5.867 0.00 0.00 +0.307 C ATOM 123 O LIG 1 1.871 2.671 6.850 0.00 0.00 -0.251 OA BRANCH 122 124 ATOM 124 O LIG 1 1.910 0.956 5.409 0.00 0.00 -0.481 OA ATOM 125 H LIG 1 1.268 0.646 6.095 0.00 0.00 +0.295 HD ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 69 121 ENDBRANCH 65 69 ENDBRANCH 1 66 BRANCH 1 126 ATOM 126 C LIG 1 5.335 6.615 1.761 0.00 0.00 +0.152 C BRANCH 126 127 ATOM 127 C LIG 1 6.298 6.226 2.848 0.00 0.00 +0.307 C ATOM 128 O LIG 1 6.088 6.459 4.032 0.00 0.00 -0.251 OA BRANCH 127 129 ATOM 129 O LIG 1 7.452 5.682 2.403 0.00 0.00 -0.481 OA ATOM 130 H LIG 1 7.447 5.428 1.451 0.00 0.00 +0.295 HD ENDBRANCH 127 129 ENDBRANCH 126 127 ENDBRANCH 1 126 TORSDOF 44