REMARK Name = BDB053046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -3.766 1.464 2.812 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -4.051 1.417 1.842 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 -3.117 0.312 3.218 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 -2.454 0.282 4.250 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 -3.401 -0.940 2.374 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N UNK A 1 -3.251 -0.620 0.948 0.00 0.00 -0.302 N ATOM 7 H UNK A 1 -2.323 -0.335 0.637 0.00 0.00 +0.150 HD ATOM 8 C UNK A 1 -4.093 -1.204 0.023 0.00 0.00 +0.234 C ATOM 9 O UNK A 1 -5.261 -1.470 0.312 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 1 -3.546 -1.275 -1.424 0.00 0.00 +0.165 C BRANCH 10 11 ATOM 11 N UNK A 1 -2.086 -1.347 -1.484 0.00 0.00 -0.302 N ATOM 12 H UNK A 1 -1.588 -0.533 -1.853 0.00 0.00 +0.150 HD ATOM 13 C UNK A 1 -1.373 -2.442 -1.056 0.00 0.00 +0.234 C ATOM 14 O UNK A 1 -1.915 -3.439 -0.578 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 1 0.155 -2.321 -1.181 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 N UNK A 1 0.694 -2.940 0.025 0.00 0.00 -0.302 N ATOM 17 H UNK A 1 0.373 -3.882 0.225 0.00 0.00 +0.150 HD ATOM 18 C UNK A 1 1.827 -2.462 0.643 0.00 0.00 +0.234 C ATOM 19 O UNK A 1 2.406 -1.435 0.274 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C UNK A 1 2.334 -3.307 1.833 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 N UNK A 1 3.645 -2.738 2.151 0.00 0.00 -0.302 N ATOM 22 H UNK A 1 3.633 -1.743 2.353 0.00 0.00 +0.150 HD ATOM 23 C UNK A 1 4.791 -3.227 1.555 0.00 0.00 +0.236 C ATOM 24 O UNK A 1 4.837 -4.306 0.965 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C UNK A 1 5.969 -2.239 1.573 0.00 0.00 +0.187 C BRANCH 25 26 ATOM 26 N UNK A 1 5.545 -1.145 0.671 0.00 0.00 -0.300 N ATOM 27 H UNK A 1 4.608 -1.180 0.280 0.00 0.00 +0.150 HD ATOM 28 C UNK A 1 6.417 -0.207 0.173 0.00 0.00 +0.234 C ATOM 29 O UNK A 1 7.555 -0.067 0.630 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C UNK A 1 5.899 0.624 -1.016 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N UNK A 1 6.831 1.728 -1.232 0.00 0.00 -0.304 N ATOM 32 H UNK A 1 7.705 1.668 -0.716 0.00 0.00 +0.149 HD ATOM 33 C UNK A 0 6.434 2.934 -1.746 0.00 0.00 +0.211 C ATOM 34 O UNK A 0 5.318 3.146 -2.206 0.00 0.00 -0.276 OA ATOM 35 C UNK A 0 7.511 3.986 -1.743 0.00 0.00 +0.109 C ENDBRANCH 30 31 BRANCH 30 36 ATOM 36 C UNK A 1 5.676 -0.218 -2.283 0.00 0.00 +0.034 C BRANCH 36 37 ATOM 37 C UNK A 1 6.785 -1.232 -2.655 0.00 0.00 -0.015 C ATOM 38 C UNK A 1 8.137 -0.586 -2.954 0.00 0.00 +0.007 C ATOM 39 C UNK A 1 6.339 -2.055 -3.868 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 40 ATOM 40 C UNK A 1 6.329 -1.777 3.008 0.00 0.00 +0.141 C ATOM 41 C UNK A 1 6.474 -2.941 3.985 0.00 0.00 +0.040 C BRANCH 40 42 ATOM 42 O UNK A 1 7.580 -1.083 3.058 0.00 0.00 -0.390 OA ATOM 43 H UNK A 1 7.687 -0.574 2.222 0.00 0.00 +0.210 HD ENDBRANCH 40 42 ENDBRANCH 25 40 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 44 ATOM 44 C UNK A 1 1.343 -3.206 2.999 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C UNK A 1 1.883 -3.602 4.355 0.00 0.00 -0.045 A ATOM 46 C UNK A 1 1.548 -2.833 5.480 0.00 0.00 +0.004 A ATOM 47 C UNK A 1 2.042 -3.167 6.742 0.00 0.00 +0.000 A ATOM 48 C UNK A 1 2.886 -4.262 6.894 0.00 0.00 +0.000 A ATOM 49 C UNK A 1 3.214 -5.045 5.789 0.00 0.00 +0.000 A ATOM 50 C UNK A 1 2.699 -4.729 4.528 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 20 44 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 51 ATOM 51 C UNK A 1 0.621 -2.998 -2.482 0.00 0.00 +0.043 C BRANCH 51 52 ATOM 52 C UNK A 1 2.138 -3.059 -2.664 0.00 0.00 +0.123 C BRANCH 52 53 ATOM 53 C UNK A 1 2.789 -4.074 -1.761 0.00 0.00 +0.305 C ATOM 54 O UNK A 1 2.258 -5.061 -1.279 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O UNK A 1 4.053 -3.737 -1.452 0.00 0.00 -0.481 OA ATOM 56 H UNK A 1 4.350 -4.380 -0.757 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 15 51 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 57 ATOM 57 C UNK A 1 -4.276 -2.365 -2.242 0.00 0.00 +0.086 C BRANCH 57 58 ATOM 58 C UNK A 1 -4.444 -1.973 -3.670 0.00 0.00 +0.038 A ATOM 59 N UNK A 1 -5.493 -1.196 -4.095 0.00 0.00 -0.348 N ATOM 60 H UNK A 1 -6.216 -0.799 -3.498 0.00 0.00 +0.166 HD ATOM 61 C UNK A 1 -5.354 -1.013 -5.439 0.00 0.00 +0.196 A ATOM 62 N UNK A 1 -4.302 -1.645 -5.903 0.00 0.00 -0.244 NA ATOM 63 C UNK A 1 -3.727 -2.250 -4.809 0.00 0.00 +0.133 A ENDBRANCH 57 58 ENDBRANCH 10 57 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 64 ATOM 64 C UNK A 1 -2.449 -2.095 2.768 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C UNK A 1 -3.108 -3.123 3.657 0.00 0.00 -0.045 A ATOM 66 C UNK A 1 -3.772 -4.217 3.083 0.00 0.00 +0.007 A ATOM 67 C UNK A 1 -4.402 -5.162 3.889 0.00 0.00 +0.045 A ATOM 68 C UNK A 1 -4.371 -5.007 5.272 0.00 0.00 +0.117 A ATOM 69 C UNK A 1 -3.720 -3.929 5.858 0.00 0.00 +0.045 A ATOM 70 C UNK A 1 -3.088 -2.982 5.053 0.00 0.00 +0.007 A BRANCH 68 71 ATOM 71 O UNK A 1 -4.976 -5.910 6.096 0.00 0.00 -0.507 OA ATOM 72 H UNK A 1 -5.255 -6.671 5.560 0.00 0.00 +0.292 HD ENDBRANCH 68 71 ENDBRANCH 64 65 ENDBRANCH 5 64 ENDBRANCH 3 5 BRANCH 1 73 ATOM 73 C UNK A 1 -3.248 2.755 3.259 0.00 0.00 +0.163 C BRANCH 73 76 ATOM 74 N UNK A 1 -1.908 3.447 5.232 0.00 0.00 -0.303 N ATOM 75 H UNK A 1 -2.142 3.916 6.103 0.00 0.00 +0.149 HD ATOM 76 C UNK A 1 -3.118 2.931 4.789 0.00 0.00 +0.234 C ATOM 77 O UNK A 1 -4.058 2.825 5.576 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C UNK A 1 -0.813 2.512 5.586 0.00 0.00 +0.156 C ATOM 79 C UNK A 1 -1.186 1.578 6.742 0.00 0.00 +0.038 C BRANCH 78 82 ATOM 80 N UNK A 1 0.230 2.632 3.357 0.00 0.00 -0.302 N ATOM 81 H UNK A 1 -0.267 3.516 3.350 0.00 0.00 +0.150 HD ATOM 82 C UNK A 1 -0.051 1.796 4.427 0.00 0.00 +0.234 C ATOM 83 O UNK A 1 0.446 0.684 4.552 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C UNK A 1 0.968 2.284 2.131 0.00 0.00 +0.159 C BRANCH 84 87 ATOM 85 N UNK A 1 0.601 2.457 -0.299 0.00 0.00 -0.302 N ATOM 86 H UNK A 1 1.589 2.685 -0.275 0.00 0.00 +0.150 HD ATOM 87 C UNK A 1 0.018 2.100 0.908 0.00 0.00 +0.234 C ATOM 88 O UNK A 1 -1.149 1.720 0.979 0.00 0.00 -0.274 OA BRANCH 85 89 ATOM 89 C UNK A 1 -0.196 3.116 -1.329 0.00 0.00 +0.159 C BRANCH 89 92 ATOM 90 N UNK A 1 -1.946 2.997 -3.037 0.00 0.00 -0.302 N ATOM 91 H UNK A 1 -2.043 3.976 -2.787 0.00 0.00 +0.150 HD ATOM 92 C UNK A 1 -1.099 2.232 -2.245 0.00 0.00 +0.234 C ATOM 93 O UNK A 1 -1.040 1.007 -2.303 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 C UNK A 1 -2.562 2.619 -4.319 0.00 0.00 +0.159 C BRANCH 94 95 ATOM 95 C UNK A 1 -4.099 2.502 -4.273 0.00 0.00 +0.234 C ATOM 96 N UNK A 1 -4.660 2.269 -3.040 0.00 0.00 -0.301 N ATOM 97 H UNK A 1 -4.053 1.978 -2.279 0.00 0.00 +0.150 HD ATOM 98 O UNK A 1 -4.794 2.639 -5.284 0.00 0.00 -0.274 OA BRANCH 96 99 ATOM 99 C UNK A 1 -6.117 2.207 -2.877 0.00 0.00 +0.184 C BRANCH 99 100 ATOM 100 C UNK A 1 -6.646 3.651 -2.948 0.00 0.00 +0.233 C ATOM 101 O UNK A 1 -6.599 4.455 -2.025 0.00 0.00 -0.274 OA ATOM 102 N UNK A 1 -7.059 4.046 -4.197 0.00 0.00 -0.328 N ATOM 103 H UNK A 1 -7.214 5.039 -4.313 0.00 0.00 +0.145 HD ATOM 104 H UNK A 1 -6.606 3.589 -4.991 0.00 0.00 +0.145 HD ENDBRANCH 99 100 BRANCH 99 105 ATOM 105 C UNK A 1 -6.532 1.547 -1.560 0.00 0.00 +0.187 C BRANCH 105 106 ATOM 106 O UNK A 1 -6.378 0.130 -1.699 0.00 0.00 -0.393 OA ATOM 107 H UNK A 1 -6.506 -0.270 -0.807 0.00 0.00 +0.209 HD ENDBRANCH 105 106 ENDBRANCH 99 105 ENDBRANCH 96 99 ENDBRANCH 94 95 BRANCH 94 108 ATOM 108 C UNK A 1 -1.884 1.466 -5.064 0.00 0.00 +0.032 C BRANCH 108 109 ATOM 109 C UNK A 1 -2.203 1.438 -6.568 0.00 0.00 +0.004 C BRANCH 109 110 ATOM 110 C UNK A 1 -1.083 0.801 -7.402 0.00 0.00 +0.019 C BRANCH 110 111 ATOM 111 C UNK A 1 -0.813 -0.670 -7.091 0.00 0.00 +0.104 C BRANCH 111 114 ATOM 112 C UNK A 1 -2.812 -3.651 -8.277 0.00 0.00 +0.109 C ATOM 113 C UNK A 1 -1.650 -2.897 -7.679 0.00 0.00 +0.210 C ATOM 114 N UNK A 1 -1.820 -1.537 -7.646 0.00 0.00 -0.316 N ATOM 115 H UNK A 1 -2.767 -1.174 -7.767 0.00 0.00 +0.149 HD ATOM 116 O UNK A 1 -0.642 -3.469 -7.271 0.00 0.00 -0.276 OA ENDBRANCH 111 114 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 94 108 ENDBRANCH 90 94 ENDBRANCH 89 92 BRANCH 89 117 ATOM 117 C UNK A 1 0.679 4.064 -2.192 0.00 0.00 +0.034 C BRANCH 117 118 ATOM 118 C UNK A 1 2.015 3.511 -2.745 0.00 0.00 -0.015 C ATOM 119 C UNK A 1 2.574 4.497 -3.781 0.00 0.00 +0.007 C ATOM 120 C UNK A 1 1.940 2.117 -3.358 0.00 0.00 +0.007 C ENDBRANCH 117 118 ENDBRANCH 89 117 ENDBRANCH 85 89 ENDBRANCH 84 87 BRANCH 84 121 ATOM 121 C UNK A 1 1.987 1.140 2.228 0.00 0.00 +0.041 C BRANCH 121 122 ATOM 122 C UNK A 1 3.097 1.407 3.250 0.00 0.00 +0.098 C BRANCH 122 123 ATOM 123 C UNK A 1 4.182 2.300 2.698 0.00 0.00 +0.211 C ATOM 124 O UNK A 1 4.608 2.229 1.551 0.00 0.00 -0.276 OA ATOM 125 N UNK A 1 4.720 3.177 3.595 0.00 0.00 -0.329 N ATOM 126 H UNK A 1 5.568 3.644 3.293 0.00 0.00 +0.145 HD ATOM 127 H UNK A 1 4.634 3.014 4.593 0.00 0.00 +0.145 HD ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 84 121 ENDBRANCH 80 84 ENDBRANCH 78 82 ENDBRANCH 74 78 ENDBRANCH 73 76 BRANCH 73 128 ATOM 128 C UNK A 1 -4.160 3.918 2.807 0.00 0.00 +0.069 C BRANCH 128 129 ATOM 129 C UNK A 1 -3.731 4.583 1.530 0.00 0.00 -0.020 A ATOM 130 C UNK A 1 -2.588 5.421 1.330 0.00 0.00 +0.003 A ATOM 131 C UNK A 1 -2.642 5.903 0.019 0.00 0.00 +0.047 A ATOM 132 C UNK A 1 -1.676 6.767 -0.510 0.00 0.00 +0.026 A ATOM 133 C UNK A 1 -0.624 7.154 0.326 0.00 0.00 +0.002 A ATOM 134 C UNK A 1 -0.552 6.703 1.643 0.00 0.00 +0.001 A ATOM 135 N UNK A 1 -3.793 5.402 -0.548 0.00 0.00 -0.360 N ATOM 136 H UNK A 1 -4.156 5.643 -1.461 0.00 0.00 +0.165 HD ATOM 137 C UNK A 1 -1.533 5.851 2.160 0.00 0.00 +0.010 A ATOM 138 C UNK A 1 -4.436 4.587 0.344 0.00 0.00 +0.087 A ENDBRANCH 128 129 ENDBRANCH 73 128 ENDBRANCH 1 73 TORSDOF 53