REMARK Name = BDB013817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -8.105 -3.572 1.191 0.00 0.00 +0.237 C ATOM 2 N UNK A 2 -7.551 -3.281 -0.038 0.00 0.00 -0.286 N ATOM 3 C UNK A 2 -6.099 -3.297 -0.189 0.00 0.00 +0.187 C ATOM 4 C UNK A 2 -5.328 -2.115 0.451 0.00 0.00 +0.242 C ATOM 5 N UNK A 2 -5.781 -0.821 0.474 0.00 0.00 -0.255 N ATOM 6 H UNK A 2 -4.982 -0.240 0.753 0.00 0.00 +0.158 HD ATOM 7 C UNK A 2 -6.595 -0.224 -0.463 0.00 0.00 +0.220 C ATOM 8 C UNK A 2 -5.898 0.722 -1.427 0.00 0.00 +0.109 C ATOM 9 C UNK A 2 -5.518 2.137 -0.964 0.00 0.00 +0.088 C ATOM 10 C UNK A 2 -4.264 2.095 -0.113 0.00 0.00 +0.217 C ATOM 11 N UNK A 2 -3.402 3.138 -0.080 0.00 0.00 -0.303 N ATOM 12 H UNK A 2 -2.541 2.852 0.381 0.00 0.00 +0.149 HD ATOM 13 C UNK A 2 -3.312 4.330 -0.946 0.00 0.00 +0.163 C ATOM 14 C UNK A 2 -2.303 5.370 -0.390 0.00 0.00 +0.067 C ATOM 15 C UNK A 2 -1.122 4.784 0.357 0.00 0.00 -0.045 A ATOM 16 C UNK A 2 -1.019 4.949 1.744 0.00 0.00 +0.007 A ATOM 17 C UNK A 2 -0.009 4.303 2.457 0.00 0.00 +0.046 A ATOM 18 C UNK A 2 0.893 3.467 1.799 0.00 0.00 +0.121 A ATOM 19 O UNK A 2 1.822 2.852 2.600 0.00 0.00 -0.486 OA ATOM 20 C UNK A 2 2.161 1.507 2.227 0.00 0.00 +0.287 C ATOM 21 C UNK A 1 3.478 1.426 1.552 0.00 0.00 +0.120 A ATOM 22 N UNK A 1 3.573 1.170 0.208 0.00 0.00 -0.131 NA ATOM 23 N UNK A 1 4.847 1.252 -0.142 0.00 0.00 -0.065 NA ATOM 24 N UNK A 1 5.566 1.506 0.963 0.00 0.00 -0.246 N ATOM 25 C UNK A 1 6.970 1.812 0.905 0.00 0.00 +0.140 C ATOM 26 C UNK A 1 7.937 0.853 0.203 0.00 0.00 +0.186 C ATOM 27 C UNK A 1 7.435 0.361 -1.166 0.00 0.00 +0.236 C ATOM 28 N UNK A 1 6.654 -0.764 -1.243 0.00 0.00 -0.302 N ATOM 29 H UNK A 1 6.257 -0.785 -2.179 0.00 0.00 +0.150 HD ATOM 30 C UNK A 1 7.018 -2.120 -0.776 0.00 0.00 +0.163 C ATOM 31 C UNK A 1 6.801 -2.353 0.735 0.00 0.00 +0.234 C ATOM 32 N UNK A 2 5.611 -2.831 1.214 0.00 0.00 -0.301 N ATOM 33 H UNK A 2 5.653 -2.631 2.212 0.00 0.00 +0.150 HD ATOM 34 C UNK A 2 5.072 -4.204 1.063 0.00 0.00 +0.186 C ATOM 35 C UNK A 2 4.799 -4.750 -0.344 0.00 0.00 +0.069 C ATOM 36 C UNK A 2 3.396 -4.450 -0.812 0.00 0.00 -0.045 A ATOM 37 C UNK A 2 2.388 -5.394 -0.588 0.00 0.00 +0.007 A ATOM 38 C UNK A 2 1.086 -5.140 -1.016 0.00 0.00 +0.046 A ATOM 39 C UNK A 2 0.768 -3.944 -1.661 0.00 0.00 +0.121 A ATOM 40 O UNK A 2 -0.541 -3.853 -2.029 0.00 0.00 -0.486 OA ATOM 41 C UNK A 2 -1.034 -2.595 -2.487 0.00 0.00 +0.287 C ATOM 42 C UNK A 2 -2.523 -2.619 -2.512 0.00 0.00 +0.120 A ATOM 43 N UNK A 2 -3.260 -1.675 -3.183 0.00 0.00 -0.131 NA ATOM 44 N UNK A 2 -4.545 -1.951 -2.998 0.00 0.00 -0.065 NA ATOM 45 N UNK A 2 -4.619 -3.027 -2.203 0.00 0.00 -0.246 N ATOM 46 C UNK A 2 -3.382 -3.527 -1.936 0.00 0.00 +0.137 A ATOM 47 C UNK A 2 1.762 -2.995 -1.880 0.00 0.00 +0.046 A ATOM 48 C UNK A 2 3.074 -3.242 -1.446 0.00 0.00 +0.007 A ATOM 49 O UNK A 1 7.601 -1.942 1.584 0.00 0.00 -0.274 OA ATOM 50 O UNK A 1 7.627 1.001 -2.202 0.00 0.00 -0.274 OA ATOM 51 N UNK A 1 9.123 1.702 -0.007 0.00 0.00 -0.286 N ATOM 52 C UNK A 1 10.378 1.150 -0.140 0.00 0.00 +0.237 C ATOM 53 O UNK A 1 10.539 -0.070 -0.028 0.00 0.00 -0.274 OA ATOM 54 C UNK A 1 8.783 3.117 0.058 0.00 0.00 +0.111 C ATOM 55 C UNK A 1 7.272 3.159 0.239 0.00 0.00 +0.048 C ATOM 56 C UNK A 1 4.746 1.631 2.053 0.00 0.00 +0.137 A ATOM 57 C UNK A 2 0.836 3.347 0.411 0.00 0.00 +0.046 A ATOM 58 C UNK A 2 -0.170 4.002 -0.308 0.00 0.00 +0.007 A ATOM 59 O UNK A 2 -4.008 1.122 0.601 0.00 0.00 -0.275 OA ATOM 60 O UNK A 2 -7.808 -0.420 -0.526 0.00 0.00 -0.275 OA ATOM 61 O UNK A 2 -4.179 -2.320 0.860 0.00 0.00 -0.273 OA ATOM 62 C UNK A 2 -5.868 -3.518 -1.693 0.00 0.00 +0.140 C ATOM 63 C UNK A 2 -7.149 -2.987 -2.351 0.00 0.00 +0.048 C ATOM 64 C UNK A 2 -8.218 -3.355 -1.334 0.00 0.00 +0.111 C ATOM 65 O UNK A 2 -7.375 -3.817 2.156 0.00 0.00 -0.274 OA ENDROOT BRANCH 13 66 ATOM 66 C UNK A 2 -2.954 3.949 -2.406 0.00 0.00 +0.234 C ATOM 67 N UNK A 2 -3.213 4.835 -3.419 0.00 0.00 -0.314 N ATOM 68 H UNK A 2 -2.961 4.471 -4.332 0.00 0.00 +0.149 HD ATOM 69 O UNK A 2 -2.495 2.847 -2.697 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C UNK A 2 -3.857 6.138 -3.365 0.00 0.00 +0.107 C BRANCH 70 71 ATOM 71 C UNK A 2 -5.382 6.038 -3.380 0.00 0.00 +0.050 C BRANCH 71 72 ATOM 72 C UNK A 2 -6.073 7.402 -3.183 0.00 0.00 +0.118 C BRANCH 72 73 ATOM 73 O UNK A 2 -7.472 7.211 -3.424 0.00 0.00 -0.392 OA ATOM 74 H UNK A 2 -7.576 6.996 -4.370 0.00 0.00 +0.210 HD ENDBRANCH 72 73 BRANCH 72 75 ATOM 75 C UNK A 2 -5.924 7.934 -1.747 0.00 0.00 +0.063 C BRANCH 75 76 ATOM 76 C UNK A 2 -6.231 9.430 -1.594 0.00 0.00 +0.128 C BRANCH 76 77 ATOM 77 O UNK A 2 -5.288 10.140 -2.406 0.00 0.00 -0.391 OA ATOM 78 H UNK A 2 -5.387 11.091 -2.181 0.00 0.00 +0.210 HD ENDBRANCH 76 77 BRANCH 76 79 ATOM 79 C UNK A 2 -7.660 9.816 -1.972 0.00 0.00 +0.151 C BRANCH 79 80 ATOM 80 C UNK A 2 -7.962 11.206 -1.488 0.00 0.00 +0.307 C ATOM 81 O UNK A 2 -7.145 12.091 -1.283 0.00 0.00 -0.251 OA BRANCH 80 82 ATOM 82 O UNK A 2 -9.279 11.431 -1.335 0.00 0.00 -0.481 OA ATOM 83 H UNK A 2 -9.333 12.364 -1.034 0.00 0.00 +0.295 HD ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 76 79 ENDBRANCH 75 76 ENDBRANCH 72 75 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 67 70 ENDBRANCH 13 66 BRANCH 34 84 ATOM 84 C UNK A 2 5.822 -5.279 1.869 0.00 0.00 +0.326 C ATOM 85 O UNK A 2 5.462 -6.447 1.966 0.00 0.00 -0.249 OA BRANCH 84 86 ATOM 86 O UNK A 2 6.961 -4.869 2.447 0.00 0.00 -0.479 OA ATOM 87 H UNK A 2 7.342 -5.671 2.867 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 34 84 BRANCH 9 88 ATOM 88 C UNK A 2 -6.655 2.993 -0.393 0.00 0.00 +0.048 C BRANCH 88 89 ATOM 89 C UNK A 2 -7.285 2.627 0.929 0.00 0.00 -0.046 A ATOM 90 C UNK A 2 -8.676 2.439 0.999 0.00 0.00 +0.012 A ATOM 91 C UNK A 2 -9.328 2.216 2.224 0.00 0.00 -0.018 A ATOM 92 C UNK A 2 -8.566 2.160 3.411 0.00 0.00 -0.018 A ATOM 93 C UNK A 2 -9.217 1.943 4.638 0.00 0.00 +0.008 A ATOM 94 C UNK A 2 -10.604 1.796 4.694 0.00 0.00 +0.001 A ATOM 95 C UNK A 2 -11.357 1.857 3.523 0.00 0.00 +0.001 A ATOM 96 C UNK A 2 -7.178 2.335 3.340 0.00 0.00 +0.009 A ATOM 97 C UNK A 2 -10.722 2.061 2.295 0.00 0.00 +0.008 A ATOM 98 C UNK A 2 -6.546 2.587 2.117 0.00 0.00 +0.004 A ENDBRANCH 88 89 ENDBRANCH 9 88 BRANCH 52 99 ATOM 99 C UNK A 1 11.586 2.106 -0.303 0.00 0.00 +0.164 C BRANCH 99 100 ATOM 100 N UNK A 1 12.264 2.107 0.989 0.00 0.00 -0.302 N ATOM 101 H UNK A 1 12.458 1.205 1.436 0.00 0.00 +0.150 HD ATOM 102 C UNK A 1 12.266 3.176 1.857 0.00 0.00 +0.230 C ATOM 103 O UNK A 1 11.782 4.269 1.577 0.00 0.00 -0.274 OA BRANCH 102 104 ATOM 104 C UNK A 1 12.821 2.839 3.265 0.00 0.00 +0.137 C ATOM 105 C UNK A 1 13.483 4.057 3.910 0.00 0.00 +0.034 C BRANCH 104 106 ATOM 106 N UNK A 1 13.648 1.605 3.251 0.00 0.00 -0.309 NA ATOM 107 H UNK A 1 13.713 1.251 4.203 0.00 0.00 +0.122 HD ATOM 108 C ACE A 0 15.000 1.811 2.743 0.00 0.00 +0.101 C ENDBRANCH 104 106 ENDBRANCH 102 104 ENDBRANCH 99 100 BRANCH 99 109 ATOM 109 C UNK A 1 12.555 1.705 -1.464 0.00 0.00 -0.011 C ATOM 110 C UNK A 1 11.759 1.481 -2.767 0.00 0.00 +0.013 C ATOM 111 C UNK A 1 13.533 2.876 -1.710 0.00 0.00 +0.013 C ATOM 112 C UNK A 1 13.392 0.445 -1.169 0.00 0.00 +0.013 C ENDBRANCH 99 109 ENDBRANCH 52 99 BRANCH 1 113 ATOM 113 C UNK A 2 -9.644 -3.728 1.302 0.00 0.00 +0.164 C BRANCH 113 115 ATOM 114 C UNK A 2 -10.309 -5.880 0.255 0.00 0.00 +0.230 C ATOM 115 N UNK A 2 -9.892 -5.175 1.355 0.00 0.00 -0.302 N ATOM 116 H UNK A 2 -9.415 -5.669 2.099 0.00 0.00 +0.150 HD ATOM 117 O UNK A 2 -10.682 -5.329 -0.781 0.00 0.00 -0.274 OA BRANCH 114 118 ATOM 118 C UNK A 2 -10.381 -7.423 0.429 0.00 0.00 +0.137 C ATOM 119 C UNK A 2 -9.050 -8.019 0.884 0.00 0.00 +0.034 C BRANCH 118 121 ATOM 120 C UNK A 2 -11.726 -9.063 -0.769 0.00 0.00 +0.101 C ATOM 121 N UNK A 2 -10.721 -8.021 -0.884 0.00 0.00 -0.309 NA ATOM 122 H UNK A 2 -11.090 -7.265 -1.476 0.00 0.00 +0.122 HD ENDBRANCH 118 121 ENDBRANCH 114 118 ENDBRANCH 113 115 BRANCH 113 123 ATOM 123 C UNK A 2 -10.262 -2.992 2.535 0.00 0.00 -0.011 C ATOM 124 C UNK A 2 -9.884 -1.503 2.487 0.00 0.00 +0.013 C ATOM 125 C UNK A 2 -9.832 -3.566 3.901 0.00 0.00 +0.013 C ATOM 126 C UNK A 2 -11.804 -3.093 2.449 0.00 0.00 +0.013 C ENDBRANCH 113 123 ENDBRANCH 1 113 BRANCH 30 127 ATOM 127 C UNK A 1 8.442 -2.499 -1.215 0.00 0.00 +0.067 C BRANCH 127 128 ATOM 128 C UNK A 1 8.621 -3.989 -1.399 0.00 0.00 -0.045 A ATOM 129 C UNK A 1 9.315 -4.741 -0.443 0.00 0.00 +0.012 A ATOM 130 C UNK A 1 9.511 -6.123 -0.616 0.00 0.00 -0.018 A ATOM 131 C UNK A 1 8.979 -6.761 -1.759 0.00 0.00 -0.018 A ATOM 132 C UNK A 1 9.178 -8.141 -1.931 0.00 0.00 +0.008 A ATOM 133 C UNK A 1 9.897 -8.882 -0.991 0.00 0.00 +0.001 A ATOM 134 C UNK A 1 10.427 -8.249 0.130 0.00 0.00 +0.001 A ATOM 135 C UNK A 1 8.276 -6.001 -2.705 0.00 0.00 +0.009 A ATOM 136 C UNK A 1 10.231 -6.879 0.322 0.00 0.00 +0.008 A ATOM 137 C UNK A 1 8.101 -4.628 -2.529 0.00 0.00 +0.004 A ENDBRANCH 127 128 ENDBRANCH 30 127 TORSDOF 27