REMARK Name = BDB061539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.160 1.767 0.032 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.117 0.223 -0.004 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.568 -0.447 0.864 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.828 -0.333 -1.052 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.056 0.325 -1.795 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.434 -1.650 -1.566 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.414 -1.321 -2.687 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.162 -0.145 -2.971 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.762 -2.304 -3.360 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.053 -1.936 -3.992 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.607 -3.731 -3.031 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.088 -3.929 -2.825 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.242 -3.244 -3.394 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.688 -4.970 -2.033 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.239 -5.231 -2.372 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.576 -4.841 -0.569 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.382 -6.293 -0.087 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.315 -7.101 -0.160 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.871 -6.696 0.309 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.115 -5.912 0.449 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.036 -6.885 1.192 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.601 -8.259 0.697 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.658 -5.551 -0.949 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.588 -6.344 -1.897 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.110 -4.292 -1.226 0.00 0.00 -0.300 N ATOM 26 H LIG 1 3.256 -4.257 -2.243 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.141 -3.417 -0.565 0.00 0.00 +0.187 C ATOM 28 C LIG 1 5.009 -2.938 -1.764 0.00 0.00 +0.236 C ATOM 29 O LIG 1 4.980 -3.583 -2.821 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.820 -1.860 -1.724 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.277 -1.675 -2.617 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.242 -0.936 -0.653 0.00 0.00 +0.168 C ATOM 33 C LIG 1 6.216 0.501 -1.250 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.793 0.711 -2.393 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.596 1.592 -0.525 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.550 2.450 -1.084 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.812 1.770 0.911 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.102 2.962 1.615 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.583 3.445 2.647 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.868 3.416 1.267 0.00 0.00 -0.303 N ATOM 41 H LIG 1 4.694 4.290 1.761 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.142 3.281 0.003 0.00 0.00 +0.156 C ATOM 43 C LIG 1 2.642 3.258 0.235 0.00 0.00 +0.038 C ATOM 44 C LIG 1 4.735 4.334 -0.965 0.00 0.00 +0.233 C ATOM 45 O LIG 1 5.827 4.101 -1.503 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 4.230 5.586 -1.135 0.00 0.00 -0.305 N ATOM 47 H LIG 1 4.857 6.170 -1.678 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.177 6.276 -0.411 0.00 0.00 +0.200 C ATOM 49 C LIG 1 3.607 6.651 1.012 0.00 0.00 +0.231 C ATOM 50 O LIG 1 4.705 6.335 1.473 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 2.735 7.307 1.825 0.00 0.00 -0.302 N ATOM 52 H LIG 1 3.192 7.679 2.656 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 1.415 7.864 1.500 0.00 0.00 +0.168 C ATOM 54 C LIG 1 0.408 7.435 2.582 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -1.356 7.632 2.119 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -1.790 5.899 1.710 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -1.185 5.500 0.377 0.00 0.00 +0.223 C ATOM 58 O LIG 1 0.036 5.431 0.222 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -1.987 5.283 -0.700 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -1.458 5.073 -1.546 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -3.321 4.662 -0.686 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -3.178 3.438 -1.608 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -2.548 3.532 -2.665 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 1.098 -8.111 0.576 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -3.764 2.248 -1.302 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -3.453 1.540 -1.976 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 1.539 9.399 1.451 0.00 0.00 +0.232 C ATOM 68 O LIG 1 2.538 10.015 1.813 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 0.454 10.071 0.958 0.00 0.00 -0.328 N ATOM 70 H LIG 1 0.487 11.080 1.045 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -0.466 9.640 1.006 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 27 72 ATOM 72 C LIG 1 4.984 -4.085 0.533 0.00 0.00 +0.141 C ATOM 73 C LIG 1 6.035 -5.062 0.013 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 5.604 -3.112 1.383 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 6.148 -3.597 2.032 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 27 72 BRANCH 37 76 ATOM 76 C LIG 1 8.323 1.852 1.193 0.00 0.00 +0.041 C BRANCH 76 77 ATOM 77 C LIG 1 9.021 3.067 0.576 0.00 0.00 +0.098 C BRANCH 77 78 ATOM 78 C LIG 1 10.515 2.837 0.464 0.00 0.00 +0.211 C ATOM 79 O LIG 1 11.075 1.772 0.703 0.00 0.00 -0.276 OA ATOM 80 N LIG 1 11.218 3.928 0.042 0.00 0.00 -0.329 N ATOM 81 H LIG 1 10.759 4.714 -0.404 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 12.214 3.817 -0.108 0.00 0.00 +0.145 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 37 76 BRANCH 61 83 ATOM 83 C LIG 1 -4.389 5.579 -1.298 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -4.606 6.854 -0.520 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -5.425 6.877 0.616 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -5.596 8.060 1.337 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -4.963 9.225 0.917 0.00 0.00 +0.117 A ATOM 88 C LIG 1 -4.139 9.223 -0.205 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -3.959 8.036 -0.917 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -5.176 10.361 1.639 0.00 0.00 -0.507 OA ATOM 91 H LIG 1 -4.920 11.126 1.099 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 83 84 ENDBRANCH 61 83 BRANCH 32 92 ATOM 92 C LIG 1 7.617 -1.361 -0.133 0.00 0.00 +0.127 C BRANCH 92 93 ATOM 93 C LIG 1 8.742 -1.101 -1.117 0.00 0.00 +0.213 C ATOM 94 O LIG 1 8.591 -1.007 -2.328 0.00 0.00 -0.276 OA ATOM 95 N LIG 1 9.994 -1.068 -0.573 0.00 0.00 -0.329 N ATOM 96 H LIG 1 10.143 -0.709 0.363 0.00 0.00 +0.145 HD ATOM 97 H LIG 1 10.725 -0.798 -1.223 0.00 0.00 +0.145 HD ENDBRANCH 92 93 ENDBRANCH 32 92 BRANCH 16 98 ATOM 98 C LIG 1 -1.772 -4.187 0.145 0.00 0.00 +0.032 C BRANCH 98 99 ATOM 99 C LIG 1 -1.562 -4.060 1.663 0.00 0.00 +0.003 C BRANCH 99 100 ATOM 100 C LIG 1 -2.242 -5.178 2.469 0.00 0.00 +0.015 C BRANCH 100 101 ATOM 101 C LIG 1 -1.419 -5.554 3.702 0.00 0.00 +0.077 C BRANCH 101 102 ATOM 102 N LIG 1 -2.113 -6.563 4.490 0.00 0.00 -0.330 NA ATOM 103 H LIG 1 -2.354 -7.353 3.893 0.00 0.00 +0.118 HD ATOM 104 H LIG 1 -1.467 -6.940 5.187 0.00 0.00 +0.118 HD ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 16 98 BRANCH 11 105 ATOM 105 C LIG 1 -3.153 -4.548 -4.215 0.00 0.00 +0.034 C BRANCH 105 106 ATOM 106 C LIG 1 -3.447 -6.052 -4.023 0.00 0.00 -0.015 C ATOM 107 C LIG 1 -2.227 -6.944 -4.252 0.00 0.00 +0.007 C ATOM 108 C LIG 1 -4.122 -6.389 -2.697 0.00 0.00 +0.007 C ENDBRANCH 105 106 ENDBRANCH 11 105 BRANCH 6 109 ATOM 109 C LIG 1 -5.657 -2.415 -2.067 0.00 0.00 +0.033 C BRANCH 109 110 ATOM 110 C LIG 1 -6.765 -2.568 -1.015 0.00 0.00 +0.023 C BRANCH 110 111 ATOM 111 C LIG 1 -6.316 -3.284 0.261 0.00 0.00 +0.115 C BRANCH 111 112 ATOM 112 N LIG 1 -7.396 -3.316 1.242 0.00 0.00 -0.356 N ATOM 113 H LIG 1 -7.051 -3.221 2.189 0.00 0.00 +0.162 HD BRANCH 112 114 ATOM 114 C LIG 1 -8.416 -4.199 1.145 0.00 0.00 +0.188 C ATOM 115 N LIG 1 -8.623 -4.986 0.156 0.00 0.00 -0.269 NA ATOM 116 H LIG 1 -9.446 -5.561 0.336 0.00 0.00 +0.190 HD BRANCH 114 117 ATOM 117 N LIG 1 -9.222 -4.129 2.225 0.00 0.00 -0.370 N ATOM 118 H LIG 1 -10.136 -4.546 2.086 0.00 0.00 +0.159 HD ATOM 119 H LIG 1 -9.321 -3.178 2.561 0.00 0.00 +0.159 HD ENDBRANCH 114 117 ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 6 109 BRANCH 1 120 ATOM 120 C LIG 1 -5.563 2.257 0.418 0.00 0.00 +0.034 C BRANCH 120 122 ATOM 121 C LIG 1 -5.091 2.413 2.921 0.00 0.00 +0.007 C ATOM 122 C LIG 1 -6.011 1.849 1.836 0.00 0.00 -0.015 C ATOM 123 C LIG 1 -7.443 2.328 2.079 0.00 0.00 +0.007 C ENDBRANCH 120 122 ENDBRANCH 1 120 TORSDOF 26