REMARK Name = BDB043674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 0.277 -1.435 -0.677 0.00 0.00 -0.308 N ATOM 2 H UNK 1 0.267 -1.747 -1.638 0.00 0.00 +0.149 HD ATOM 3 C UNK 1 1.302 -1.885 0.141 0.00 0.00 +0.234 C ATOM 4 O UNK 1 1.226 -1.820 1.367 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK 1 2.495 -2.512 -0.616 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N UNK 1 3.743 -2.420 0.193 0.00 0.00 -0.291 N ATOM 7 C UNK 1 4.613 -1.328 0.166 0.00 0.00 +0.237 C ATOM 8 O UNK 1 5.491 -1.184 1.026 0.00 0.00 -0.274 OA ATOM 9 C UNK 1 3.920 -3.388 1.274 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C UNK 1 4.535 -0.331 -1.018 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK 1 5.163 0.956 -0.691 0.00 0.00 -0.302 N ATOM 12 H UNK 1 5.736 1.020 0.149 0.00 0.00 +0.150 HD ATOM 13 C UNK 1 4.934 2.087 -1.441 0.00 0.00 +0.234 C ATOM 14 O UNK 1 4.153 2.078 -2.395 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK 1 5.632 3.389 -0.970 0.00 0.00 +0.162 C ATOM 16 N UNK 1 6.845 3.160 -0.180 0.00 0.00 -0.290 N ATOM 17 C UNK 1 6.850 3.338 1.193 0.00 0.00 +0.216 C ATOM 18 O UNK 1 5.857 3.713 1.808 0.00 0.00 -0.276 OA ATOM 19 C UNK 1 8.037 3.256 -1.015 0.00 0.00 +0.108 C ATOM 20 C UNK 1 7.521 3.570 -2.416 0.00 0.00 +0.021 C ATOM 21 C UNK 1 6.149 4.188 -2.166 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK 1 8.172 3.031 1.881 0.00 0.00 +0.098 C BRANCH 22 23 ATOM 23 C UNK 1 8.135 3.063 3.412 0.00 0.00 +0.039 C BRANCH 23 24 ATOM 24 C UNK 1 7.101 2.147 4.090 0.00 0.00 +0.161 C BRANCH 24 25 ATOM 25 N UNK 1 7.392 2.059 5.541 0.00 0.00 -0.318 NA ATOM 26 H UNK 1 8.219 1.468 5.666 0.00 0.00 +0.119 HD ATOM 27 H UNK 1 7.624 2.981 5.904 0.00 0.00 +0.119 HD ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C UNK 1 7.094 0.741 3.477 0.00 0.00 +0.322 C ATOM 29 O UNK 1 7.792 -0.203 3.811 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O UNK 1 6.245 0.674 2.432 0.00 0.00 -0.480 OA ATOM 31 H UNK 1 6.198 -0.272 2.131 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 32 ATOM 32 C UNK 1 5.120 -0.969 -2.301 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C UNK 1 6.613 -1.222 -2.284 0.00 0.00 -0.045 A ATOM 34 C UNK 1 7.150 -2.329 -1.611 0.00 0.00 +0.004 A ATOM 35 C UNK 1 8.530 -2.538 -1.576 0.00 0.00 +0.000 A ATOM 36 C UNK 1 9.387 -1.651 -2.223 0.00 0.00 +0.000 A ATOM 37 C UNK 1 8.865 -0.560 -2.914 0.00 0.00 +0.000 A ATOM 38 C UNK 1 7.485 -0.352 -2.949 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 10 32 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 39 ATOM 39 C UNK 1 2.103 -3.930 -1.079 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C UNK 1 3.048 -4.464 -2.101 0.00 0.00 +0.061 A ATOM 41 N UNK 1 4.225 -5.064 -1.723 0.00 0.00 -0.241 NA ATOM 42 C UNK 1 4.834 -5.399 -2.836 0.00 0.00 +0.196 A ATOM 43 N UNK 1 4.095 -5.044 -3.929 0.00 0.00 -0.351 N ATOM 44 H UNK 1 4.357 -5.202 -4.894 0.00 0.00 +0.166 HD ATOM 45 C UNK 1 2.951 -4.442 -3.477 0.00 0.00 +0.107 A ENDBRANCH 39 40 ENDBRANCH 5 39 ENDBRANCH 3 5 BRANCH 1 46 ATOM 46 C UNK 1 -0.991 -0.970 -0.103 0.00 0.00 +0.102 C BRANCH 46 47 ATOM 47 C UNK 1 -1.927 -2.151 0.311 0.00 0.00 +0.135 C BRANCH 47 48 ATOM 48 O UNK 1 -1.173 -3.195 0.942 0.00 0.00 -0.390 OA ATOM 49 H UNK 1 -0.555 -2.762 1.569 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C UNK 1 -3.034 -1.724 1.292 0.00 0.00 +0.046 C BRANCH 50 51 ATOM 51 C UNK 1 -4.470 -1.982 0.782 0.00 0.00 +0.080 C BRANCH 51 54 ATOM 52 N UNK 1 -6.625 -0.828 0.848 0.00 0.00 -0.304 N ATOM 53 H UNK 1 -6.570 -0.952 -0.154 0.00 0.00 +0.149 HD ATOM 54 C UNK 1 -5.435 -1.046 1.523 0.00 0.00 +0.217 C ATOM 55 O UNK 1 -5.180 -0.569 2.624 0.00 0.00 -0.275 OA BRANCH 52 56 ATOM 56 C UNK 1 -7.580 0.209 1.292 0.00 0.00 +0.162 C BRANCH 56 57 ATOM 57 C UNK 1 -6.939 1.575 0.877 0.00 0.00 +0.234 C ATOM 58 N UNK 1 -7.678 2.702 1.133 0.00 0.00 -0.308 N ATOM 59 H UNK 1 -8.693 2.610 1.221 0.00 0.00 +0.149 HD ATOM 60 O UNK 1 -5.871 1.648 0.263 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 C UNK 1 -7.275 3.998 0.638 0.00 0.00 +0.161 C BRANCH 61 62 ATOM 62 C UNK 1 -8.014 5.119 1.303 0.00 0.00 +0.079 A ATOM 63 N UNK 1 -9.389 4.984 1.498 0.00 0.00 -0.142 N ATOM 64 O UNK 1 -10.015 3.921 1.155 0.00 0.00 -0.164 OA ATOM 65 C UNK 1 -10.086 6.024 2.095 0.00 0.00 +0.133 A ATOM 66 C UNK 1 -9.453 7.201 2.492 0.00 0.00 +0.021 A ATOM 67 C UNK 1 -8.088 7.343 2.272 0.00 0.00 +0.003 A ATOM 68 C UNK 1 -7.367 6.310 1.680 0.00 0.00 +0.026 A ENDBRANCH 61 62 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 69 ATOM 69 C UNK 1 -8.063 0.027 2.768 0.00 0.00 +0.015 C ATOM 70 C UNK 1 -9.200 0.990 3.148 0.00 0.00 +0.010 C BRANCH 69 72 ATOM 71 C UNK 1 -8.769 -1.792 4.464 0.00 0.00 +0.004 C ATOM 72 C UNK 1 -8.529 -1.438 3.002 0.00 0.00 +0.002 C ENDBRANCH 69 72 ENDBRANCH 56 69 ENDBRANCH 52 56 ENDBRANCH 51 54 BRANCH 51 73 ATOM 73 C UNK 1 -5.003 -3.440 0.891 0.00 0.00 -0.005 C ATOM 74 C UNK 1 -4.346 -4.396 -0.106 0.00 0.00 +0.008 C ATOM 75 C UNK 1 -4.910 -4.030 2.302 0.00 0.00 +0.008 C ENDBRANCH 51 73 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 46 47 BRANCH 46 76 ATOM 76 C UNK 1 -1.673 0.090 -0.998 0.00 0.00 +0.028 C BRANCH 76 77 ATOM 77 C UNK 1 -1.652 -0.105 -2.534 0.00 0.00 -0.009 C ATOM 78 C UNK 1 -2.339 1.111 -3.203 0.00 0.00 +0.003 C ATOM 79 C UNK 1 -2.911 0.823 -4.593 0.00 0.00 +0.000 C ATOM 80 C UNK 1 -2.127 -0.262 -5.310 0.00 0.00 +0.000 C ATOM 81 C UNK 1 -2.180 -1.581 -4.543 0.00 0.00 +0.000 C ATOM 82 C UNK 1 -2.278 -1.414 -3.022 0.00 0.00 +0.003 C ENDBRANCH 76 77 ENDBRANCH 46 76 ENDBRANCH 1 46 TORSDOF 30