REMARK Name = BDB061470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.175 1.293 0.861 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.410 1.164 -0.661 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.660 2.123 -1.388 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.070 -0.040 -1.246 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.889 0.108 -2.233 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.859 -1.265 -1.024 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.978 -2.467 -0.582 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.302 -3.631 -0.810 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.910 -2.135 0.232 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.510 -1.234 -0.023 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.909 -3.145 0.668 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.873 -3.292 -0.468 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.071 -2.783 -1.579 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.646 -3.853 -0.266 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.043 -3.741 -1.083 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.159 -4.763 0.767 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.726 -4.173 1.884 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.367 -4.343 3.056 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.970 -3.624 1.575 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.091 -2.524 0.595 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.012 -1.492 1.259 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.946 -1.840 2.744 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.450 -2.994 -0.839 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.539 -3.243 -1.637 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.689 -3.316 -1.273 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.643 -3.663 -2.225 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.982 -3.518 -0.605 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.020 -2.480 -1.121 0.00 0.00 +0.234 C ATOM 29 O LIG 1 7.197 -2.483 -0.774 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.514 -1.531 -1.981 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.503 -1.490 -2.100 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.381 -0.658 -2.785 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.952 0.629 -2.127 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.900 1.214 -2.660 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.340 1.284 -1.097 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.800 2.164 -0.843 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.152 0.924 -0.342 0.00 0.00 +0.159 C ATOM 38 C LIG 1 3.901 1.077 -1.240 0.00 0.00 +0.234 C ATOM 39 O LIG 1 3.152 0.108 -1.415 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.606 2.264 -1.844 0.00 0.00 -0.305 N ATOM 41 H LIG 1 2.792 2.241 -2.455 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.397 3.482 -1.873 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.663 4.599 -2.605 0.00 0.00 +0.231 C ATOM 44 O LIG 1 2.936 4.369 -3.576 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.849 5.891 -2.211 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.343 6.551 -2.788 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 4.661 6.373 -1.107 0.00 0.00 +0.200 C ATOM 48 C LIG 1 4.005 6.179 0.268 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.576 5.554 1.172 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.788 6.735 0.540 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.536 6.651 1.518 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 2.013 7.699 -0.253 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.508 7.598 0.056 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.137 5.970 -0.500 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.935 6.225 -0.305 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.368 6.332 1.144 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.900 7.191 1.903 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.316 5.511 1.677 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.464 5.722 2.656 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.169 4.449 1.101 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.337 3.165 0.850 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.130 3.229 0.599 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.860 -3.351 2.701 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.831 1.896 0.954 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.073 1.261 0.721 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 2.489 9.134 0.042 0.00 0.00 +0.232 C ATOM 67 O LIG 1 3.214 9.443 0.985 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 2.066 10.093 -0.840 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.771 9.858 -1.778 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 2.460 11.020 -0.710 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 5.002 1.703 0.973 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 6.128 1.421 1.973 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 6.463 2.628 2.859 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 6.882 3.800 2.081 0.00 0.00 -0.356 N ATOM 75 H LIG 1 6.053 4.271 1.701 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 7.806 3.688 1.102 0.00 0.00 +0.188 C ATOM 77 N LIG 1 7.506 3.813 -0.142 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 8.399 3.713 -0.660 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 9.060 3.420 1.534 0.00 0.00 -0.370 N ATOM 80 H LIG 1 9.193 3.951 2.387 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 9.134 2.450 1.844 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -5.048 4.918 -0.073 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.860 6.162 0.216 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -5.755 7.283 -0.620 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -6.512 8.430 -0.365 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -7.367 8.460 0.727 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -7.499 7.361 1.562 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -6.754 6.209 1.302 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -8.072 9.604 0.948 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -8.553 9.518 1.786 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 5.450 -4.956 -0.899 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.719 -5.429 -0.182 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 6.693 -5.346 1.346 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 5.653 -6.287 1.955 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 5.694 -6.263 3.410 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 6.602 -6.583 3.742 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 5.605 -5.307 3.756 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 5.631 -0.236 -4.059 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 6.537 -0.289 -5.252 0.00 0.00 +0.307 C ATOM 100 O LIG 1 7.390 -1.127 -5.488 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 6.238 0.664 -6.159 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 6.867 0.495 -6.898 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.510 -5.975 0.103 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.829 -7.117 1.077 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 1.171 -8.412 0.336 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 2.385 -8.244 -0.421 0.00 0.00 -0.356 N ATOM 107 H LIG 1 2.274 -7.904 -1.371 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 3.629 -8.682 -0.162 0.00 0.00 +0.188 C ATOM 109 N LIG 1 4.539 -8.560 -1.061 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 5.405 -8.983 -0.723 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 3.851 -9.246 1.036 0.00 0.00 -0.370 N ATOM 112 H LIG 1 3.264 -8.885 1.785 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 4.818 -9.287 1.324 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -3.546 -4.358 1.386 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -3.350 -5.782 0.916 0.00 0.00 -0.044 A ATOM 116 C LIG 1 -3.115 -6.786 1.876 0.00 0.00 +0.022 A ATOM 117 C LIG 1 -2.916 -8.116 1.491 0.00 0.00 +0.052 A ATOM 118 C LIG 1 -2.981 -8.470 0.141 0.00 0.00 +0.019 A ATOM 119 C LIG 1 -3.236 -7.493 -0.816 0.00 0.00 +0.002 A ATOM 120 C LIG 1 -3.420 -6.157 -0.429 0.00 0.00 +0.004 A BRANCH 117 121 ATOM 121 C LIG 1 -2.630 -9.107 2.488 0.00 0.00 +0.099 C ATOM 122 N LIG 1 -2.384 -9.908 3.290 0.00 0.00 -0.191 NA ENDBRANCH 117 121 ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 123 ATOM 123 C LIG 1 -6.694 -1.646 -2.281 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 C LIG 1 -8.119 -1.077 -2.285 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 C LIG 1 -8.238 0.307 -2.926 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 N LIG 1 -9.457 0.945 -2.472 0.00 0.00 -0.356 N ATOM 127 H LIG 1 -10.173 0.315 -2.119 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 C LIG 1 -9.839 2.212 -2.730 0.00 0.00 +0.188 C ATOM 129 N LIG 1 -11.028 2.649 -2.532 0.00 0.00 -0.269 NA ATOM 130 H LIG 1 -11.615 1.894 -2.176 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 N LIG 1 -8.903 3.047 -3.216 0.00 0.00 -0.370 N ATOM 132 H LIG 1 -8.016 2.990 -2.729 0.00 0.00 +0.159 HD ATOM 133 H LIG 1 -9.261 3.998 -3.190 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 6 123 BRANCH 1 134 ATOM 134 C LIG 1 -6.236 2.022 1.688 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 C LIG 1 -8.080 1.716 3.373 0.00 0.00 +0.007 C ATOM 136 C LIG 1 -7.455 1.167 2.081 0.00 0.00 -0.015 C ATOM 137 C LIG 1 -8.510 1.168 0.980 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 TORSDOF 35