REMARK Name = BDB013821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -8.705 0.178 -2.135 0.00 0.00 +0.237 C ATOM 2 N UNK A 2 -7.343 0.040 -1.906 0.00 0.00 -0.286 N ATOM 3 C UNK A 2 -6.655 -1.090 -1.262 0.00 0.00 +0.186 C ATOM 4 C UNK A 2 -6.428 -1.001 0.262 0.00 0.00 +0.236 C ATOM 5 N UNK A 2 -6.346 0.141 0.985 0.00 0.00 -0.302 N ATOM 6 H UNK A 2 -6.084 -0.055 1.952 0.00 0.00 +0.150 HD ATOM 7 C UNK A 2 -6.482 1.573 0.690 0.00 0.00 +0.163 C ATOM 8 C UNK A 2 -5.519 2.318 1.648 0.00 0.00 +0.234 C ATOM 9 N UNK A 2 -5.032 3.517 1.160 0.00 0.00 -0.304 N ATOM 10 H UNK A 2 -5.635 3.967 0.480 0.00 0.00 +0.149 HD ATOM 11 C UNK A 2 -4.284 4.432 2.029 0.00 0.00 +0.146 C ATOM 12 C UNK A 2 -2.928 3.937 2.574 0.00 0.00 +0.065 C ATOM 13 C UNK A 2 -2.056 3.165 1.611 0.00 0.00 -0.045 A ATOM 14 C UNK A 2 -1.190 3.810 0.720 0.00 0.00 +0.007 A ATOM 15 C UNK A 2 -0.421 3.066 -0.182 0.00 0.00 +0.046 A ATOM 16 C UNK A 2 -0.482 1.673 -0.177 0.00 0.00 +0.121 A ATOM 17 O UNK A 2 0.251 1.016 -1.123 0.00 0.00 -0.486 OA ATOM 18 C UNK A 2 1.075 -0.052 -0.615 0.00 0.00 +0.287 C ATOM 19 C UNK A 1 2.425 0.449 -0.245 0.00 0.00 +0.120 A ATOM 20 N UNK A 1 3.477 0.385 -1.126 0.00 0.00 -0.131 NA ATOM 21 N UNK A 1 4.509 1.015 -0.586 0.00 0.00 -0.065 NA ATOM 22 N UNK A 1 4.130 1.448 0.635 0.00 0.00 -0.246 N ATOM 23 C UNK A 1 4.956 2.363 1.401 0.00 0.00 +0.140 C ATOM 24 C UNK A 1 6.472 2.060 1.492 0.00 0.00 +0.186 C ATOM 25 C UNK A 1 6.732 0.580 1.788 0.00 0.00 +0.236 C ATOM 26 N UNK A 1 6.614 -0.276 0.729 0.00 0.00 -0.302 N ATOM 27 H UNK A 1 6.202 0.093 -0.129 0.00 0.00 +0.150 HD ATOM 28 C UNK A 1 6.635 -1.737 0.851 0.00 0.00 +0.163 C ATOM 29 C UNK A 1 5.288 -2.237 1.437 0.00 0.00 +0.234 C ATOM 30 N UNK A 2 4.856 -3.504 1.157 0.00 0.00 -0.301 N ATOM 31 H UNK A 2 4.003 -3.725 1.656 0.00 0.00 +0.150 HD ATOM 32 C UNK A 2 5.095 -4.258 -0.080 0.00 0.00 +0.186 C ATOM 33 C UNK A 2 4.114 -3.858 -1.199 0.00 0.00 +0.069 C ATOM 34 C UNK A 2 2.643 -4.231 -1.122 0.00 0.00 -0.045 A ATOM 35 C UNK A 2 1.838 -3.899 -2.226 0.00 0.00 +0.007 A ATOM 36 C UNK A 2 0.480 -4.225 -2.258 0.00 0.00 +0.046 A ATOM 37 C UNK A 2 -0.100 -4.874 -1.176 0.00 0.00 +0.121 A ATOM 38 O UNK A 2 -1.420 -5.219 -1.271 0.00 0.00 -0.486 OA ATOM 39 C UNK A 2 -2.224 -4.667 -0.215 0.00 0.00 +0.287 C ATOM 40 C UNK A 2 -2.927 -3.432 -0.645 0.00 0.00 +0.120 A ATOM 41 N UNK A 2 -2.446 -2.195 -0.312 0.00 0.00 -0.131 NA ATOM 42 N UNK A 2 -3.274 -1.283 -0.801 0.00 0.00 -0.065 NA ATOM 43 N UNK A 2 -4.274 -1.931 -1.413 0.00 0.00 -0.246 N ATOM 44 C UNK A 2 -4.093 -3.281 -1.368 0.00 0.00 +0.137 A ATOM 45 C UNK A 2 0.682 -5.228 -0.081 0.00 0.00 +0.046 A ATOM 46 C UNK A 2 2.039 -4.892 -0.045 0.00 0.00 +0.007 A ATOM 47 O UNK A 1 4.606 -1.566 2.216 0.00 0.00 -0.274 OA ATOM 48 O UNK A 1 6.979 0.218 2.937 0.00 0.00 -0.274 OA ATOM 49 N UNK A 1 7.055 2.707 0.297 0.00 0.00 -0.286 N ATOM 50 C UNK A 1 8.379 2.819 -0.083 0.00 0.00 +0.237 C ATOM 51 O UNK A 1 8.704 3.587 -1.002 0.00 0.00 -0.274 OA ATOM 52 C UNK A 1 6.098 3.646 -0.277 0.00 0.00 +0.111 C ATOM 53 C UNK A 1 4.962 3.743 0.738 0.00 0.00 +0.048 C ATOM 54 C UNK A 1 2.842 1.090 0.902 0.00 0.00 +0.137 A ATOM 55 C UNK A 2 -1.327 1.025 0.714 0.00 0.00 +0.046 A ATOM 56 C UNK A 2 -2.104 1.764 1.604 0.00 0.00 +0.007 A ATOM 57 O UNK A 2 -5.250 1.886 2.766 0.00 0.00 -0.274 OA ATOM 58 O UNK A 2 -6.222 -2.049 0.887 0.00 0.00 -0.274 OA ATOM 59 C UNK A 2 -5.338 -1.212 -2.053 0.00 0.00 +0.140 C ATOM 60 C UNK A 2 -5.040 0.236 -2.452 0.00 0.00 +0.048 C ATOM 61 C UNK A 2 -6.425 0.769 -2.777 0.00 0.00 +0.111 C ATOM 62 O UNK A 2 -9.092 1.148 -2.790 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 63 ATOM 63 C UNK A 2 -4.128 5.743 1.269 0.00 0.00 +0.162 A ATOM 64 N UNK A 2 -3.645 5.819 -0.011 0.00 0.00 -0.203 N ATOM 65 H UNK A 2 -3.862 5.076 -0.666 0.00 0.00 +0.209 HD ATOM 66 O UNK A 2 -3.932 7.127 -0.411 0.00 0.00 -0.351 OA ATOM 67 C UNK A 2 -4.352 7.782 0.727 0.00 0.00 +0.294 A ATOM 68 S UNK A 2 -4.602 9.416 0.659 0.00 0.00 +0.013 S ATOM 69 N UNK A 2 -4.511 6.888 1.763 0.00 0.00 -0.186 NA ENDBRANCH 11 63 BRANCH 32 70 ATOM 70 C UNK A 2 5.133 -5.766 0.159 0.00 0.00 +0.326 C ATOM 71 O UNK A 2 4.805 -6.357 1.176 0.00 0.00 -0.249 OA BRANCH 70 72 ATOM 72 O UNK A 2 5.597 -6.453 -0.909 0.00 0.00 -0.479 OA ATOM 73 H UNK A 2 5.673 -7.378 -0.593 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 32 70 BRANCH 1 74 ATOM 74 C UNK A 2 -9.690 -0.937 -1.652 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C UNK A 2 -11.175 -0.777 -2.160 0.00 0.00 -0.011 C ATOM 76 C UNK A 2 -11.228 -0.784 -3.705 0.00 0.00 +0.013 C ATOM 77 C UNK A 2 -11.847 0.505 -1.628 0.00 0.00 +0.013 C ATOM 78 C UNK A 2 -12.032 -1.982 -1.692 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 80 ATOM 79 C UNK A 2 -9.574 -2.336 0.399 0.00 0.00 +0.230 C ATOM 80 N UNK A 2 -9.641 -1.088 -0.192 0.00 0.00 -0.302 N ATOM 81 H UNK A 2 -9.982 -0.316 0.374 0.00 0.00 +0.150 HD ATOM 82 O UNK A 2 -9.306 -3.348 -0.249 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C UNK A 2 -9.948 -2.380 1.905 0.00 0.00 +0.137 C ATOM 84 C UNK A 2 -8.995 -1.565 2.769 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C UNK A 2 -11.264 -4.305 2.595 0.00 0.00 +0.101 C ATOM 86 N UNK A 2 -9.922 -3.783 2.373 0.00 0.00 -0.309 NA ATOM 87 H UNK A 2 -9.483 -4.341 1.626 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 74 80 ENDBRANCH 1 74 BRANCH 28 88 ATOM 88 C UNK A 1 7.824 -2.267 1.679 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C UNK A 1 8.257 -3.672 1.321 0.00 0.00 -0.045 A ATOM 90 C UNK A 1 8.914 -3.924 0.107 0.00 0.00 +0.012 A ATOM 91 C UNK A 1 9.305 -5.224 -0.255 0.00 0.00 -0.018 A ATOM 92 C UNK A 1 9.050 -6.294 0.632 0.00 0.00 -0.018 A ATOM 93 C UNK A 1 9.453 -7.591 0.276 0.00 0.00 +0.008 A ATOM 94 C UNK A 1 10.093 -7.829 -0.941 0.00 0.00 +0.001 A ATOM 95 C UNK A 1 10.335 -6.776 -1.818 0.00 0.00 +0.001 A ATOM 96 C UNK A 1 8.401 -6.036 1.848 0.00 0.00 +0.009 A ATOM 97 C UNK A 1 9.944 -5.480 -1.476 0.00 0.00 +0.008 A ATOM 98 C UNK A 1 8.008 -4.740 2.190 0.00 0.00 +0.004 A ENDBRANCH 88 89 ENDBRANCH 28 88 BRANCH 50 99 ATOM 99 C UNK A 1 9.484 1.970 0.598 0.00 0.00 +0.164 C BRANCH 99 100 ATOM 100 C UNK A 1 10.335 2.752 1.653 0.00 0.00 -0.011 C ATOM 101 C UNK A 1 11.039 3.994 1.065 0.00 0.00 +0.013 C ATOM 102 C UNK A 1 11.420 1.808 2.221 0.00 0.00 +0.013 C ATOM 103 C UNK A 1 9.467 3.221 2.835 0.00 0.00 +0.013 C ENDBRANCH 99 100 BRANCH 99 104 ATOM 104 N UNK A 1 10.334 1.515 -0.516 0.00 0.00 -0.302 N ATOM 105 H UNK A 1 10.704 2.267 -1.091 0.00 0.00 +0.150 HD ATOM 106 C UNK A 1 10.081 0.338 -1.184 0.00 0.00 +0.230 C ATOM 107 O UNK A 1 9.226 -0.473 -0.835 0.00 0.00 -0.274 OA BRANCH 106 108 ATOM 108 C UNK A 1 10.977 0.117 -2.421 0.00 0.00 +0.137 C ATOM 109 C UNK A 1 10.286 0.713 -3.644 0.00 0.00 +0.034 C BRANCH 108 110 ATOM 110 N UNK A 1 11.207 -1.329 -2.650 0.00 0.00 -0.309 NA ATOM 111 H UNK A 1 10.295 -1.788 -2.590 0.00 0.00 +0.122 HD ATOM 112 C ACE A 0 12.078 -1.900 -1.624 0.00 0.00 +0.101 C ENDBRANCH 108 110 ENDBRANCH 106 108 ENDBRANCH 99 104 ENDBRANCH 50 99 BRANCH 7 113 ATOM 113 C UNK A 2 -7.919 2.058 0.948 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C UNK A 2 -8.159 3.505 0.581 0.00 0.00 -0.045 A ATOM 115 C UNK A 2 -8.152 4.499 1.572 0.00 0.00 +0.012 A ATOM 116 C UNK A 2 -8.305 5.857 1.243 0.00 0.00 -0.018 A ATOM 117 C UNK A 2 -8.484 6.223 -0.108 0.00 0.00 -0.018 A ATOM 118 C UNK A 2 -8.635 7.578 -0.441 0.00 0.00 +0.008 A ATOM 119 C UNK A 2 -8.604 8.561 0.548 0.00 0.00 +0.001 A ATOM 120 C UNK A 2 -8.424 8.201 1.880 0.00 0.00 +0.001 A ATOM 121 C UNK A 2 -8.508 5.227 -1.092 0.00 0.00 +0.009 A ATOM 122 C UNK A 2 -8.274 6.858 2.227 0.00 0.00 +0.008 A ATOM 123 C UNK A 2 -8.343 3.883 -0.751 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 7 113 TORSDOF 17