REMARK Name = BDB051478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.351 -0.068 -1.215 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.717 0.051 -1.400 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.175 0.848 -0.974 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.636 -0.717 -1.974 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.784 0.599 0.076 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.120 2.095 0.137 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -1.420 -0.101 1.291 0.00 0.00 +0.041 C BRANCH 5 9 ATOM 8 C LIG 1 1.678 1.094 -0.369 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.667 0.300 0.130 0.00 0.00 -0.300 N ATOM 10 H LIG 1 0.859 -0.695 0.051 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.488 2.205 -0.865 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.104 0.464 -0.281 0.00 0.00 +0.160 C BRANCH 12 13 ATOM 13 N LIG 1 4.078 1.544 -0.447 0.00 0.00 -0.302 N ATOM 14 H LIG 1 3.920 2.363 0.147 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 4.668 1.840 -1.661 0.00 0.00 +0.234 C ATOM 16 O LIG 1 4.582 1.098 -2.634 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 5.360 3.232 -1.683 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N LIG 1 6.316 3.375 -0.572 0.00 0.00 -0.304 N ATOM 19 H LIG 1 7.255 3.020 -0.728 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.942 3.663 0.716 0.00 0.00 +0.215 C ATOM 21 O LIG 1 4.772 3.828 1.052 0.00 0.00 -0.276 OA BRANCH 20 22 ATOM 22 C LIG 1 7.075 3.667 1.712 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 7.383 2.238 2.133 0.00 0.00 +0.113 C BRANCH 23 24 ATOM 24 N LIG 1 8.398 2.171 3.166 0.00 0.00 -0.315 N ATOM 25 H LIG 1 8.100 2.021 4.122 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 9.733 2.346 2.882 0.00 0.00 +0.215 C ATOM 27 O LIG 1 10.167 2.573 1.757 0.00 0.00 -0.276 OA BRANCH 26 28 ATOM 28 C LIG 1 10.648 2.198 4.073 0.00 0.00 +0.114 C BRANCH 28 29 ATOM 29 C LIG 1 11.199 0.782 4.143 0.00 0.00 +0.113 C BRANCH 29 30 ATOM 30 N LIG 1 12.181 0.506 3.112 0.00 0.00 -0.311 N ATOM 31 H LIG 1 12.395 1.238 2.446 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 12.851 -0.700 3.086 0.00 0.00 +0.244 C ATOM 33 O LIG 1 12.633 -1.594 3.898 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 13.911 -0.874 2.054 0.00 0.00 +0.037 A ATOM 35 C LIG 1 13.962 -0.110 0.882 0.00 0.00 +0.028 A ATOM 36 C LIG 1 15.027 -0.331 0.021 0.00 0.00 +0.067 A ATOM 37 C LIG 1 15.322 0.344 -1.236 0.00 0.00 +0.341 C ATOM 38 O LIG 1 16.481 -0.192 -1.717 0.00 0.00 -0.440 OA ATOM 39 C LIG 1 17.025 -1.225 -0.846 0.00 0.00 +0.190 C ATOM 40 C LIG 1 18.392 -0.729 -0.355 0.00 0.00 +0.009 A ATOM 41 C LIG 1 19.582 -1.392 -0.705 0.00 0.00 -0.032 A ATOM 42 C LIG 1 20.820 -0.929 -0.215 0.00 0.00 +0.049 A ATOM 43 C LIG 1 20.876 0.180 0.619 0.00 0.00 +0.117 A ATOM 44 C LIG 1 19.720 0.857 0.965 0.00 0.00 +0.046 A ATOM 45 C LIG 1 19.598 -2.573 -1.640 0.00 0.00 +0.071 C ATOM 46 C LIG 1 18.258 -3.162 -1.987 0.00 0.00 -0.032 A ATOM 47 C LIG 1 18.242 -4.367 -2.716 0.00 0.00 +0.049 A ATOM 48 C LIG 1 17.041 -4.939 -3.111 0.00 0.00 +0.117 A ATOM 49 C LIG 1 15.837 -4.328 -2.806 0.00 0.00 +0.046 A ATOM 50 C LIG 1 15.842 -3.130 -2.089 0.00 0.00 +0.012 A ATOM 51 C LIG 1 18.491 0.414 0.474 0.00 0.00 +0.012 A ATOM 52 C LIG 1 17.049 -2.527 -1.654 0.00 0.00 +0.009 A ATOM 53 O LIG 1 14.657 1.224 -1.746 0.00 0.00 -0.245 OA ATOM 54 C LIG 1 16.014 -1.266 0.266 0.00 0.00 +0.019 A ATOM 55 C LIG 1 15.965 -2.051 1.407 0.00 0.00 +0.010 A ATOM 56 C LIG 1 14.905 -1.851 2.298 0.00 0.00 +0.013 A BRANCH 43 57 ATOM 57 O LIG 1 22.058 0.639 1.117 0.00 0.00 -0.507 OA ATOM 58 H LIG 1 22.783 0.139 0.704 0.00 0.00 +0.292 HD ENDBRANCH 43 57 BRANCH 48 59 ATOM 59 O LIG 1 17.092 -6.107 -3.809 0.00 0.00 -0.507 OA ATOM 60 H LIG 1 16.185 -6.378 -4.025 0.00 0.00 +0.292 HD ENDBRANCH 48 59 ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 61 ATOM 61 C LIG 1 5.989 3.573 -3.050 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C LIG 1 7.418 3.100 -3.236 0.00 0.00 -0.045 A ATOM 63 C LIG 1 7.702 1.770 -3.566 0.00 0.00 +0.004 A ATOM 64 C LIG 1 9.023 1.335 -3.660 0.00 0.00 +0.000 A ATOM 65 C LIG 1 10.076 2.221 -3.431 0.00 0.00 +0.000 A ATOM 66 C LIG 1 9.805 3.551 -3.119 0.00 0.00 +0.000 A ATOM 67 C LIG 1 8.485 3.990 -3.023 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 17 61 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 68 ATOM 68 C LIG 1 3.357 -0.229 1.065 0.00 0.00 +0.042 C BRANCH 68 69 ATOM 69 C LIG 1 4.747 -0.853 1.210 0.00 0.00 +0.071 C BRANCH 69 71 ATOM 70 C LIG 1 5.218 -2.214 -1.186 0.00 0.00 +0.084 C ATOM 71 S LIG 1 4.866 -2.552 0.557 0.00 0.00 -0.164 S ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 12 68 ENDBRANCH 8 12 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 2 72 ATOM 72 C LIG 1 -3.380 -0.560 -2.563 0.00 0.00 +0.163 C BRANCH 72 73 ATOM 73 C LIG 1 -4.706 0.171 -2.852 0.00 0.00 +0.234 C ATOM 74 N LIG 1 -5.493 0.418 -1.744 0.00 0.00 -0.302 N ATOM 75 H LIG 1 -5.165 0.189 -0.809 0.00 0.00 +0.150 HD ATOM 76 O LIG 1 -5.117 0.368 -3.994 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 C LIG 1 -6.859 0.950 -1.852 0.00 0.00 +0.163 C BRANCH 77 78 ATOM 78 C LIG 1 -7.180 1.628 -0.491 0.00 0.00 +0.234 C ATOM 79 N LIG 1 -8.494 1.987 -0.270 0.00 0.00 -0.302 N ATOM 80 H LIG 1 -9.201 1.547 -0.840 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 -6.282 1.898 0.306 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 C LIG 1 -8.941 2.545 1.015 0.00 0.00 +0.159 C BRANCH 82 83 ATOM 83 C LIG 1 -9.024 1.382 2.045 0.00 0.00 +0.234 C ATOM 84 N LIG 1 -10.233 0.858 2.426 0.00 0.00 -0.300 N ATOM 85 H LIG 1 -10.026 -0.041 2.863 0.00 0.00 +0.150 HD ATOM 86 O LIG 1 -8.012 0.801 2.460 0.00 0.00 -0.274 OA BRANCH 84 87 ATOM 87 C LIG 1 -11.203 1.605 3.243 0.00 0.00 +0.111 C ATOM 88 C LIG 1 -10.736 2.695 4.198 0.00 0.00 +0.038 C ATOM 89 C LIG 1 -11.119 1.363 4.754 0.00 0.00 +0.038 C BRANCH 87 90 ATOM 90 C LIG 1 -12.625 1.677 2.689 0.00 0.00 +0.237 C ATOM 91 N LIG 1 -12.830 0.924 1.561 0.00 0.00 -0.302 N ATOM 92 H LIG 1 -12.057 0.336 1.266 0.00 0.00 +0.150 HD ATOM 93 O LIG 1 -13.498 2.332 3.247 0.00 0.00 -0.273 OA BRANCH 91 94 ATOM 94 C LIG 1 -14.168 0.547 1.122 0.00 0.00 +0.159 C BRANCH 94 95 ATOM 95 C LIG 1 -14.147 -0.985 0.954 0.00 0.00 +0.234 C ATOM 96 N LIG 1 -15.345 -1.616 1.199 0.00 0.00 -0.302 N ATOM 97 H LIG 1 -16.182 -1.041 1.176 0.00 0.00 +0.150 HD ATOM 98 O LIG 1 -13.134 -1.592 0.595 0.00 0.00 -0.274 OA BRANCH 96 99 ATOM 99 C LIG 1 -15.529 -3.030 0.881 0.00 0.00 +0.167 C BRANCH 99 100 ATOM 100 C LIG 1 -16.115 -3.116 -0.537 0.00 0.00 +0.231 C ATOM 101 O LIG 1 -16.691 -2.186 -1.090 0.00 0.00 -0.274 OA ATOM 102 N LIG 1 -16.003 -4.327 -1.161 0.00 0.00 -0.328 N ATOM 103 H LIG 1 -15.252 -4.963 -0.928 0.00 0.00 +0.145 HD ATOM 104 H LIG 1 -16.308 -4.332 -2.129 0.00 0.00 +0.145 HD ENDBRANCH 99 100 BRANCH 99 105 ATOM 105 C LIG 1 -16.472 -3.717 1.864 0.00 0.00 +0.127 C BRANCH 105 106 ATOM 106 C LIG 1 -15.776 -3.982 3.172 0.00 0.00 +0.213 C ATOM 107 O LIG 1 -16.014 -3.361 4.202 0.00 0.00 -0.276 OA ATOM 108 N LIG 1 -14.841 -4.975 3.161 0.00 0.00 -0.329 N ATOM 109 H LIG 1 -14.854 -5.716 2.474 0.00 0.00 +0.145 HD ATOM 110 H LIG 1 -14.442 -5.204 4.064 0.00 0.00 +0.145 HD ENDBRANCH 105 106 ENDBRANCH 99 105 ENDBRANCH 96 99 ENDBRANCH 94 95 BRANCH 94 111 ATOM 111 C LIG 1 -14.534 1.191 -0.222 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 C LIG 1 -14.726 2.720 -0.174 0.00 0.00 -0.015 C ATOM 113 C LIG 1 -15.961 3.123 0.632 0.00 0.00 +0.007 C ATOM 114 C LIG 1 -14.842 3.266 -1.598 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 94 111 ENDBRANCH 91 94 ENDBRANCH 87 90 ENDBRANCH 84 87 ENDBRANCH 82 83 BRANCH 82 115 ATOM 115 C LIG 1 -10.223 3.346 0.789 0.00 0.00 +0.043 C BRANCH 115 116 ATOM 116 C LIG 1 -10.005 4.572 -0.100 0.00 0.00 +0.123 C BRANCH 116 117 ATOM 117 C LIG 1 -11.328 5.117 -0.548 0.00 0.00 +0.305 C ATOM 118 O LIG 1 -11.875 4.872 -1.608 0.00 0.00 -0.251 OA BRANCH 117 119 ATOM 119 O LIG 1 -11.917 5.888 0.383 0.00 0.00 -0.481 OA ATOM 120 H LIG 1 -12.775 6.146 -0.019 0.00 0.00 +0.295 HD ENDBRANCH 117 119 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 82 115 ENDBRANCH 79 82 ENDBRANCH 77 78 BRANCH 77 121 ATOM 121 C LIG 1 -7.837 -0.109 -2.409 0.00 0.00 +0.069 C BRANCH 121 122 ATOM 122 C LIG 1 -8.746 -0.814 -1.443 0.00 0.00 -0.020 A ATOM 123 C LIG 1 -8.394 -1.622 -0.311 0.00 0.00 +0.003 A ATOM 124 C LIG 1 -9.585 -2.014 0.303 0.00 0.00 +0.048 A ATOM 125 C LIG 1 -9.626 -2.770 1.482 0.00 0.00 +0.046 A ATOM 126 C LIG 1 -8.404 -3.151 2.038 0.00 0.00 +0.043 A ATOM 127 C LIG 1 -7.197 -2.811 1.440 0.00 0.00 +0.021 A ATOM 128 CL LIG 1 -8.400 -4.075 3.495 0.00 0.00 -0.083 Cl ATOM 129 N LIG 1 -10.619 -1.536 -0.464 0.00 0.00 -0.360 N ATOM 130 H LIG 1 -11.605 -1.700 -0.262 0.00 0.00 +0.165 HD ATOM 131 C LIG 1 -7.179 -2.045 0.264 0.00 0.00 +0.012 A ATOM 132 C LIG 1 -10.130 -0.798 -1.504 0.00 0.00 +0.087 A ENDBRANCH 121 122 ENDBRANCH 77 121 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 133 ATOM 133 C LIG 1 -3.750 -2.040 -2.324 0.00 0.00 +0.067 C BRANCH 133 134 ATOM 134 C LIG 1 -2.648 -3.048 -2.536 0.00 0.00 -0.045 A ATOM 135 C LIG 1 -2.198 -3.346 -3.831 0.00 0.00 +0.007 A ATOM 136 C LIG 1 -1.204 -4.308 -4.030 0.00 0.00 +0.045 A ATOM 137 C LIG 1 -0.666 -4.977 -2.935 0.00 0.00 +0.117 A ATOM 138 C LIG 1 -1.101 -4.695 -1.646 0.00 0.00 +0.045 A ATOM 139 C LIG 1 -2.089 -3.729 -1.444 0.00 0.00 +0.007 A BRANCH 137 140 ATOM 140 O LIG 1 0.302 -5.925 -3.091 0.00 0.00 -0.507 OA ATOM 141 H LIG 1 0.519 -5.979 -4.036 0.00 0.00 +0.292 HD ENDBRANCH 137 140 ENDBRANCH 133 134 ENDBRANCH 72 133 ENDBRANCH 2 72 TORSDOF 45