REMARK Name = BDB062962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.229 -0.809 0.867 0.00 0.00 +0.169 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.291 0.489 1.124 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.683 -0.698 0.758 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -3.104 -1.209 -0.009 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.672 1.392 1.687 0.00 0.00 -0.274 OA BRANCH 2 21 ATOM 6 C LIG 1 -8.843 -0.704 1.446 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -9.741 0.321 2.190 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -10.352 -0.080 3.198 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -9.927 1.621 1.870 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -10.474 2.091 2.587 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -9.411 2.529 0.841 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -8.499 3.576 1.513 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -8.751 4.026 2.635 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -7.461 4.125 0.807 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -6.984 4.820 1.376 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -6.556 3.399 -0.109 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -5.329 3.050 0.761 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -4.519 3.917 1.107 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -5.343 1.847 1.429 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -4.774 2.029 2.256 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.816 0.572 0.870 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -5.193 0.223 -0.583 0.00 0.00 +0.058 C ATOM 23 C LIG 1 -5.883 -1.121 -0.692 0.00 0.00 -0.029 C ATOM 24 C LIG 1 -7.172 -1.365 -0.386 0.00 0.00 -0.029 C ATOM 25 C LIG 1 -8.149 -0.340 0.138 0.00 0.00 +0.058 C BRANCH 6 27 ATOM 26 C LIG 1 -10.669 -2.133 0.522 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -9.612 -1.959 1.397 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -9.722 -2.396 2.307 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -10.929 -1.344 -0.383 0.00 0.00 -0.274 OA BRANCH 26 32 ATOM 30 C LIG 1 -13.737 -2.983 -0.441 0.00 0.00 +0.237 C ATOM 31 N LIG 1 -12.536 -3.622 -0.226 0.00 0.00 -0.288 N ATOM 32 C LIG 1 -11.540 -3.376 0.824 0.00 0.00 +0.162 C ATOM 33 C LIG 1 -10.709 -4.664 0.822 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -10.725 -5.079 -0.647 0.00 0.00 +0.021 C ATOM 35 C LIG 1 -12.134 -4.723 -1.087 0.00 0.00 +0.109 C ATOM 36 O LIG 1 -14.468 -3.318 -1.380 0.00 0.00 -0.274 OA BRANCH 30 37 ATOM 37 C LIG 1 -14.195 -1.875 0.540 0.00 0.00 +0.162 C BRANCH 37 40 ATOM 38 C LIG 1 -16.125 0.923 -1.190 0.00 0.00 +0.109 C ATOM 39 C LIG 1 -15.069 0.296 -0.317 0.00 0.00 +0.211 C ATOM 40 N LIG 1 -15.185 -1.058 -0.170 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -15.745 -1.566 -0.850 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -14.212 0.973 0.236 0.00 0.00 -0.276 OA ENDBRANCH 37 40 BRANCH 37 43 ATOM 43 C LIG 1 -14.789 -2.476 1.837 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -16.129 -3.188 1.613 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -14.945 -1.400 2.917 0.00 0.00 +0.009 C ENDBRANCH 37 43 ENDBRANCH 30 37 ENDBRANCH 26 32 ENDBRANCH 6 27 BRANCH 16 46 ATOM 46 C LIG 1 -6.149 4.299 -1.284 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -5.427 3.516 -2.357 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -4.032 3.373 -2.327 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -3.382 2.597 -3.288 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -4.116 1.964 -4.287 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.504 2.096 -4.326 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.156 2.865 -3.362 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 16 46 BRANCH 11 53 ATOM 53 C LIG 1 -10.567 3.274 0.148 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C LIG 1 -11.456 2.328 -0.658 0.00 0.00 +0.098 C BRANCH 54 55 ATOM 55 C LIG 1 -10.744 1.749 -1.861 0.00 0.00 +0.211 C ATOM 56 O LIG 1 -9.731 2.228 -2.361 0.00 0.00 -0.276 OA ATOM 57 N LIG 1 -11.326 0.626 -2.371 0.00 0.00 -0.329 N ATOM 58 H LIG 1 -10.776 0.152 -3.077 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -11.727 -0.021 -1.692 0.00 0.00 +0.145 HD ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 11 53 ENDBRANCH 2 21 ENDBRANCH 1 3 BRANCH 1 60 ATOM 60 C LIG 1 -0.624 -0.122 -0.371 0.00 0.00 +0.234 C ATOM 61 N LIG 1 0.590 0.479 -0.143 0.00 0.00 -0.303 N ATOM 62 H LIG 1 0.911 0.610 0.810 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -1.165 -0.158 -1.476 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 1.269 1.259 -1.166 0.00 0.00 +0.156 C ATOM 65 C LIG 1 0.655 2.650 -1.293 0.00 0.00 +0.038 C BRANCH 64 66 ATOM 66 C LIG 1 2.751 1.372 -0.761 0.00 0.00 +0.234 C ATOM 67 N LIG 1 3.581 1.928 -1.707 0.00 0.00 -0.302 N ATOM 68 H LIG 1 3.243 1.937 -2.665 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 3.160 1.041 0.353 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 5.038 2.027 -1.534 0.00 0.00 +0.169 C BRANCH 70 71 ATOM 71 C LIG 1 5.709 0.670 -1.844 0.00 0.00 +0.234 C ATOM 72 N LIG 1 7.059 0.743 -2.084 0.00 0.00 -0.302 N ATOM 73 H LIG 1 7.567 1.600 -1.885 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 5.080 -0.385 -1.869 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 7.884 -0.465 -2.149 0.00 0.00 +0.159 C BRANCH 75 76 ATOM 76 C LIG 1 8.696 -0.424 -0.845 0.00 0.00 +0.231 C ATOM 77 O LIG 1 9.649 0.330 -0.667 0.00 0.00 -0.274 OA ATOM 78 N LIG 1 8.234 -1.232 0.164 0.00 0.00 -0.328 N ATOM 79 H LIG 1 7.231 -1.396 0.212 0.00 0.00 +0.145 HD ATOM 80 H LIG 1 8.662 -1.046 1.067 0.00 0.00 +0.145 HD ENDBRANCH 75 76 BRANCH 75 81 ATOM 81 C LIG 1 8.754 -0.428 -3.414 0.00 0.00 +0.032 C BRANCH 81 82 ATOM 82 C LIG 1 9.513 -1.736 -3.699 0.00 0.00 +0.004 C BRANCH 82 83 ATOM 83 C LIG 1 10.791 -1.866 -2.873 0.00 0.00 +0.019 C BRANCH 83 84 ATOM 84 C LIG 1 11.555 -3.158 -3.123 0.00 0.00 +0.103 C BRANCH 84 85 ATOM 85 N LIG 1 12.706 -3.183 -2.230 0.00 0.00 -0.326 N ATOM 86 H LIG 1 12.524 -2.829 -1.298 0.00 0.00 +0.148 HD BRANCH 85 87 ATOM 87 C LIG 1 13.798 -3.995 -2.277 0.00 0.00 +0.135 C ATOM 88 S LIG 1 14.024 -5.260 -3.341 0.00 0.00 -0.019 S BRANCH 87 89 ATOM 89 N LIG 1 14.753 -3.762 -1.318 0.00 0.00 -0.297 N ATOM 90 H LIG 1 15.409 -4.532 -1.210 0.00 0.00 +0.154 HD BRANCH 89 91 ATOM 91 C LIG 1 15.008 -2.606 -0.544 0.00 0.00 +0.033 A ATOM 92 C LIG 1 14.534 -1.335 -0.884 0.00 0.00 +0.038 A ATOM 93 C LIG 1 14.848 -0.273 -0.052 0.00 0.00 +0.068 A ATOM 94 C LIG 1 14.490 1.128 -0.209 0.00 0.00 +0.341 C ATOM 95 O LIG 1 15.016 1.796 0.859 0.00 0.00 -0.440 OA ATOM 96 C LIG 1 15.790 0.925 1.728 0.00 0.00 +0.196 C ATOM 97 C LIG 1 17.235 1.384 1.714 0.00 0.00 +0.047 A ATOM 98 C LIG 1 17.977 1.301 2.896 0.00 0.00 +0.140 A ATOM 99 C LIG 1 19.336 1.624 2.909 0.00 0.00 +0.092 A ATOM 100 C LIG 1 19.953 2.051 1.740 0.00 0.00 +0.120 A ATOM 101 C LIG 1 19.233 2.167 0.557 0.00 0.00 +0.046 A ATOM 102 O LIG 1 17.436 0.888 4.092 0.00 0.00 -0.455 OA ATOM 103 C LIG 1 16.068 0.925 4.222 0.00 0.00 +0.140 A ATOM 104 C LIG 1 15.570 0.903 5.525 0.00 0.00 +0.092 A ATOM 105 C LIG 1 14.198 0.944 5.738 0.00 0.00 +0.120 A ATOM 106 C LIG 1 13.312 0.997 4.666 0.00 0.00 +0.046 A ATOM 107 C LIG 1 13.812 1.008 3.361 0.00 0.00 +0.015 A ATOM 108 C LIG 1 17.877 1.831 0.542 0.00 0.00 +0.015 A ATOM 109 C LIG 1 15.200 0.971 3.123 0.00 0.00 +0.047 A ATOM 110 O LIG 1 13.862 1.611 -1.129 0.00 0.00 -0.245 OA ATOM 111 C LIG 1 15.621 -0.415 1.079 0.00 0.00 +0.019 A ATOM 112 C LIG 1 16.130 -1.661 1.417 0.00 0.00 +0.011 A ATOM 113 C LIG 1 15.828 -2.754 0.593 0.00 0.00 +0.024 A BRANCH 100 114 ATOM 114 O LIG 1 21.279 2.357 1.797 0.00 0.00 -0.507 OA ATOM 115 H LIG 1 21.583 2.591 0.905 0.00 0.00 +0.292 HD ENDBRANCH 100 114 BRANCH 105 116 ATOM 116 O LIG 1 13.752 0.931 7.027 0.00 0.00 -0.507 OA ATOM 117 H LIG 1 12.779 0.955 7.020 0.00 0.00 +0.292 HD ENDBRANCH 105 116 ENDBRANCH 89 91 ENDBRANCH 87 89 ENDBRANCH 85 87 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 75 81 ENDBRANCH 72 75 ENDBRANCH 70 71 BRANCH 70 118 ATOM 118 C LIG 1 5.463 2.668 -0.207 0.00 0.00 +0.152 C BRANCH 118 119 ATOM 119 C LIG 1 6.160 1.770 0.786 0.00 0.00 +0.307 C ATOM 120 O LIG 1 7.178 2.108 1.380 0.00 0.00 -0.251 OA BRANCH 119 121 ATOM 121 O LIG 1 5.548 0.601 1.063 0.00 0.00 -0.481 OA ATOM 122 H LIG 1 4.585 0.618 0.829 0.00 0.00 +0.295 HD ENDBRANCH 119 121 ENDBRANCH 118 119 ENDBRANCH 70 118 ENDBRANCH 67 70 ENDBRANCH 64 66 ENDBRANCH 61 64 ENDBRANCH 1 60 BRANCH 1 123 ATOM 123 C LIG 1 -0.759 -2.263 0.900 0.00 0.00 +0.152 C BRANCH 123 124 ATOM 124 C LIG 1 -0.572 -2.738 2.313 0.00 0.00 +0.307 C ATOM 125 O LIG 1 -1.048 -2.260 3.327 0.00 0.00 -0.251 OA BRANCH 124 126 ATOM 126 O LIG 1 0.199 -3.839 2.374 0.00 0.00 -0.481 OA ATOM 127 H LIG 1 0.242 -4.055 3.331 0.00 0.00 +0.295 HD ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 1 123 TORSDOF 35