REMARK Name = BDB062744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.771 -2.348 -0.387 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.890 -3.713 -1.116 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.327 -3.798 -2.269 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.542 -4.879 -0.501 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.595 -5.625 -1.186 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.545 -5.087 0.552 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.159 -5.242 -0.105 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.037 -5.869 -1.158 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.037 -4.711 0.466 0.00 0.00 -0.300 N ATOM 10 H LIG 1 -0.311 -4.676 -0.252 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.904 -3.768 1.581 0.00 0.00 +0.187 C ATOM 12 C LIG 1 0.401 -2.944 1.740 0.00 0.00 +0.236 C ATOM 13 O LIG 1 0.361 -1.911 2.433 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 1.655 -3.301 1.364 0.00 0.00 -0.302 N ATOM 15 H LIG 1 2.294 -2.575 1.663 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 2.275 -4.303 0.477 0.00 0.00 +0.163 C ATOM 17 C LIG 1 1.924 -3.894 -0.959 0.00 0.00 +0.234 C ATOM 18 O LIG 1 0.813 -4.151 -1.431 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.776 -3.104 -1.675 0.00 0.00 -0.302 N ATOM 20 H LIG 1 2.412 -2.831 -2.589 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 4.170 -2.711 -1.400 0.00 0.00 +0.168 C ATOM 22 C LIG 1 4.431 -1.439 -2.255 0.00 0.00 +0.234 C ATOM 23 O LIG 1 3.659 -1.100 -3.156 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 5.532 -0.655 -2.047 0.00 0.00 -0.302 N ATOM 25 H LIG 1 5.521 0.189 -2.617 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 6.534 -0.749 -0.990 0.00 0.00 +0.159 C ATOM 27 C LIG 1 5.859 -0.349 0.346 0.00 0.00 +0.234 C ATOM 28 O LIG 1 5.712 -1.216 1.217 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 5.232 0.854 0.528 0.00 0.00 -0.302 N ATOM 30 H LIG 1 4.634 0.787 1.353 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 5.851 2.199 0.475 0.00 0.00 +0.163 C ATOM 32 C LIG 1 6.047 2.780 -0.945 0.00 0.00 +0.237 C ATOM 33 O LIG 1 7.116 3.291 -1.280 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.970 2.808 -1.812 0.00 0.00 -0.288 N ATOM 35 C LIG 1 3.599 2.342 -1.590 0.00 0.00 +0.162 C ATOM 36 C LIG 1 2.900 2.482 -2.951 0.00 0.00 +0.033 C ATOM 37 C LIG 1 4.037 2.546 -3.962 0.00 0.00 +0.021 C ATOM 38 C LIG 1 2.752 3.038 -0.508 0.00 0.00 +0.234 C ATOM 39 O LIG 1 2.040 2.357 0.241 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 2.604 4.380 -0.394 0.00 0.00 -0.300 N ATOM 41 H LIG 1 1.944 4.551 0.352 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 3.580 5.468 -0.618 0.00 0.00 +0.187 C ATOM 43 C LIG 1 3.808 6.162 0.744 0.00 0.00 +0.237 C ATOM 44 O LIG 1 4.929 6.516 1.123 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.770 6.415 1.605 0.00 0.00 -0.302 N ATOM 46 H LIG 1 3.143 6.895 2.426 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 1.399 6.832 1.258 0.00 0.00 +0.168 C ATOM 48 C LIG 1 0.399 6.202 2.227 0.00 0.00 +0.101 C ATOM 49 S LIG 1 -1.349 6.629 1.923 0.00 0.00 -0.149 S ATOM 50 C LIG 1 -1.599 5.812 0.304 0.00 0.00 +0.164 C ATOM 51 C LIG 1 -2.964 6.182 -0.256 0.00 0.00 +0.223 C ATOM 52 O LIG 1 -3.094 7.150 -1.010 0.00 0.00 -0.275 OA ATOM 53 N LIG 1 -4.068 5.458 0.064 0.00 0.00 -0.303 N ATOM 54 H LIG 1 -4.868 5.746 -0.489 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 -4.224 4.285 0.935 0.00 0.00 +0.163 C ATOM 56 C LIG 1 -5.130 3.232 0.253 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -4.966 2.024 0.400 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -6.190 3.753 -0.468 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -6.559 4.650 -0.178 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -7.039 2.888 -1.302 0.00 0.00 +0.161 C ATOM 61 C LIG 1 -6.142 2.344 -2.438 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.245 3.022 -2.949 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 -6.444 1.119 -2.962 0.00 0.00 -0.300 N ATOM 64 H LIG 1 -5.822 0.977 -3.762 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -6.512 -0.143 -2.157 0.00 0.00 +0.187 C ATOM 66 C LIG 1 -5.126 -0.769 -2.397 0.00 0.00 +0.236 C ATOM 67 O LIG 1 -4.590 -0.655 -3.512 0.00 0.00 -0.274 OA ATOM 68 C LIG 1 5.164 3.218 -3.197 0.00 0.00 +0.109 C ATOM 69 N LIG 1 -4.388 -1.365 -1.422 0.00 0.00 -0.302 N ATOM 70 H LIG 1 -3.501 -1.614 -1.852 0.00 0.00 +0.150 HD ENDROOT BRANCH 47 71 ATOM 71 C LIG 1 1.426 8.373 1.224 0.00 0.00 +0.232 C ATOM 72 O LIG 1 1.837 8.989 0.244 0.00 0.00 -0.274 OA ATOM 73 N LIG 1 1.176 9.046 2.385 0.00 0.00 -0.328 N ATOM 74 H LIG 1 0.476 8.703 3.035 0.00 0.00 +0.145 HD ATOM 75 H LIG 1 1.193 10.055 2.289 0.00 0.00 +0.145 HD ENDBRANCH 47 71 BRANCH 60 76 ATOM 76 C LIG 1 -8.228 3.721 -1.852 0.00 0.00 +0.012 C ATOM 77 C LIG 1 -9.441 3.596 -0.918 0.00 0.00 +0.009 C ATOM 78 C LIG 1 -8.671 3.394 -3.285 0.00 0.00 +0.009 C ENDBRANCH 60 76 BRANCH 42 79 ATOM 79 C LIG 1 3.172 6.460 -1.730 0.00 0.00 +0.141 C ATOM 80 C LIG 1 4.222 7.546 -1.950 0.00 0.00 +0.040 C BRANCH 79 81 ATOM 81 O LIG 1 2.995 5.753 -2.963 0.00 0.00 -0.390 OA ATOM 82 H LIG 1 2.691 6.397 -3.637 0.00 0.00 +0.210 HD ENDBRANCH 79 81 ENDBRANCH 42 79 BRANCH 65 83 ATOM 83 C LIG 1 -7.670 -1.012 -2.682 0.00 0.00 +0.141 C ATOM 84 C LIG 1 -9.000 -0.576 -2.055 0.00 0.00 +0.040 C BRANCH 83 85 ATOM 85 O LIG 1 -7.557 -2.400 -2.387 0.00 0.00 -0.390 OA ATOM 86 H LIG 1 -6.812 -2.771 -2.918 0.00 0.00 +0.210 HD ENDBRANCH 83 85 ENDBRANCH 65 83 BRANCH 11 87 ATOM 87 C LIG 1 -1.255 -4.377 2.973 0.00 0.00 +0.141 C ATOM 88 C LIG 1 -0.094 -4.957 3.773 0.00 0.00 +0.040 C BRANCH 87 89 ATOM 89 O LIG 1 -1.910 -3.385 3.769 0.00 0.00 -0.390 OA ATOM 90 H LIG 1 -1.248 -2.718 4.037 0.00 0.00 +0.210 HD ENDBRANCH 87 89 ENDBRANCH 11 87 BRANCH 55 91 ATOM 91 C LIG 1 -4.732 4.664 2.338 0.00 0.00 +0.067 C BRANCH 91 92 ATOM 92 C LIG 1 -6.135 5.235 2.378 0.00 0.00 -0.045 A ATOM 93 C LIG 1 -7.212 4.399 2.684 0.00 0.00 +0.007 A ATOM 94 C LIG 1 -8.516 4.888 2.643 0.00 0.00 +0.045 A ATOM 95 C LIG 1 -8.742 6.218 2.300 0.00 0.00 +0.117 A ATOM 96 C LIG 1 -7.679 7.071 2.011 0.00 0.00 +0.045 A ATOM 97 C LIG 1 -6.373 6.583 2.058 0.00 0.00 +0.007 A BRANCH 95 98 ATOM 98 O LIG 1 -10.032 6.641 2.241 0.00 0.00 -0.507 OA ATOM 99 H LIG 1 -10.062 7.564 1.938 0.00 0.00 +0.292 HD ENDBRANCH 95 98 ENDBRANCH 91 92 ENDBRANCH 55 91 BRANCH 31 100 ATOM 100 C LIG 1 7.123 2.236 1.344 0.00 0.00 +0.067 C BRANCH 100 101 ATOM 101 C LIG 1 7.459 3.573 1.957 0.00 0.00 -0.045 A ATOM 102 C LIG 1 8.594 4.278 1.530 0.00 0.00 +0.004 A ATOM 103 C LIG 1 8.936 5.492 2.121 0.00 0.00 +0.000 A ATOM 104 C LIG 1 8.153 6.023 3.142 0.00 0.00 +0.000 A ATOM 105 C LIG 1 7.017 5.338 3.573 0.00 0.00 +0.000 A ATOM 106 C LIG 1 6.674 4.119 2.982 0.00 0.00 +0.004 A ENDBRANCH 100 101 ENDBRANCH 31 100 BRANCH 26 107 ATOM 107 C LIG 1 7.840 -0.084 -1.402 0.00 0.00 +0.033 C BRANCH 107 108 ATOM 108 C LIG 1 9.046 -0.454 -0.531 0.00 0.00 +0.023 C BRANCH 108 109 ATOM 109 C LIG 1 9.470 -1.921 -0.641 0.00 0.00 +0.115 C BRANCH 109 110 ATOM 110 N LIG 1 10.734 -2.130 0.034 0.00 0.00 -0.356 N ATOM 111 H LIG 1 11.350 -2.762 -0.470 0.00 0.00 +0.162 HD BRANCH 110 112 ATOM 112 C LIG 1 10.887 -2.270 1.368 0.00 0.00 +0.188 C ATOM 113 N LIG 1 10.039 -2.082 2.308 0.00 0.00 -0.269 NA ATOM 114 H LIG 1 9.140 -1.816 1.921 0.00 0.00 +0.190 HD BRANCH 112 115 ATOM 115 N LIG 1 12.139 -2.669 1.677 0.00 0.00 -0.370 N ATOM 116 H LIG 1 12.244 -2.638 2.685 0.00 0.00 +0.159 HD ATOM 117 H LIG 1 12.843 -2.092 1.230 0.00 0.00 +0.159 HD ENDBRANCH 112 115 ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 26 107 BRANCH 21 118 ATOM 118 C LIG 1 5.130 -3.840 -1.787 0.00 0.00 +0.127 C BRANCH 118 119 ATOM 119 C LIG 1 6.139 -4.334 -0.768 0.00 0.00 +0.213 C ATOM 120 O LIG 1 7.005 -5.148 -1.099 0.00 0.00 -0.276 OA ATOM 121 N LIG 1 6.082 -3.954 0.534 0.00 0.00 -0.329 N ATOM 122 H LIG 1 6.851 -4.319 1.093 0.00 0.00 +0.145 HD ATOM 123 H LIG 1 5.725 -3.058 0.864 0.00 0.00 +0.145 HD ENDBRANCH 118 119 ENDBRANCH 21 118 BRANCH 16 124 ATOM 124 C LIG 1 2.002 -5.774 0.813 0.00 0.00 +0.067 C BRANCH 124 125 ATOM 125 C LIG 1 2.914 -6.696 0.038 0.00 0.00 -0.045 A ATOM 126 C LIG 1 4.191 -6.991 0.527 0.00 0.00 +0.004 A ATOM 127 C LIG 1 5.072 -7.766 -0.225 0.00 0.00 +0.000 A ATOM 128 C LIG 1 4.677 -8.265 -1.465 0.00 0.00 +0.000 A ATOM 129 C LIG 1 3.397 -8.000 -1.948 0.00 0.00 +0.000 A ATOM 130 C LIG 1 2.520 -7.210 -1.205 0.00 0.00 +0.004 A ENDBRANCH 124 125 ENDBRANCH 16 124 BRANCH 6 131 ATOM 131 C LIG 1 -3.857 -6.305 1.447 0.00 0.00 +0.033 C BRANCH 131 132 ATOM 132 C LIG 1 -4.778 -7.400 0.899 0.00 0.00 +0.023 C BRANCH 132 133 ATOM 133 C LIG 1 -4.189 -8.263 -0.223 0.00 0.00 +0.115 C BRANCH 133 134 ATOM 134 N LIG 1 -5.166 -9.286 -0.564 0.00 0.00 -0.356 N ATOM 135 H LIG 1 -5.478 -9.820 0.236 0.00 0.00 +0.162 HD BRANCH 134 136 ATOM 136 C LIG 1 -5.167 -10.000 -1.714 0.00 0.00 +0.188 C ATOM 137 N LIG 1 -5.687 -11.171 -1.818 0.00 0.00 -0.269 NA ATOM 138 H LIG 1 -6.079 -11.447 -0.916 0.00 0.00 +0.190 HD BRANCH 136 139 ATOM 139 N LIG 1 -4.593 -9.434 -2.790 0.00 0.00 -0.370 N ATOM 140 H LIG 1 -4.860 -8.465 -2.926 0.00 0.00 +0.159 HD ATOM 141 H LIG 1 -4.803 -9.983 -3.621 0.00 0.00 +0.159 HD ENDBRANCH 136 139 ENDBRANCH 134 136 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 6 131 BRANCH 1 142 ATOM 142 C LIG 1 -5.993 -1.991 0.467 0.00 0.00 +0.034 C BRANCH 142 144 ATOM 143 C LIG 1 -5.328 -2.483 2.879 0.00 0.00 +0.007 C ATOM 144 C LIG 1 -6.215 -2.892 1.702 0.00 0.00 -0.015 C ATOM 145 C LIG 1 -7.690 -2.871 2.129 0.00 0.00 +0.007 C ENDBRANCH 142 144 ENDBRANCH 1 142 TORSDOF 31