REMARK Name = BDB044366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.259 -0.512 0.677 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.166 -0.879 1.613 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.320 -0.941 -0.093 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.327 -0.886 -1.323 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.528 -1.473 0.717 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.710 -1.383 -0.146 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.622 -1.906 -1.011 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.426 -0.204 -0.236 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.276 0.715 0.563 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.391 -0.141 -1.447 0.00 0.00 +0.162 C ATOM 11 N LIG 1 -6.269 1.030 -1.372 0.00 0.00 -0.288 N ATOM 12 C LIG 1 -7.464 0.978 -0.678 0.00 0.00 +0.237 C ATOM 13 O LIG 1 -7.820 -0.051 -0.088 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -5.847 2.054 -2.319 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -4.492 1.582 -2.821 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -4.610 0.064 -2.746 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 17 C LIG 1 -8.337 2.252 -0.650 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N LIG 1 -9.714 1.851 -0.379 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -9.801 1.022 0.204 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -10.777 2.703 -0.527 0.00 0.00 +0.231 C ATOM 21 O LIG 1 -10.664 3.832 -0.998 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -12.113 2.132 -0.007 0.00 0.00 +0.140 C ATOM 23 N LIG 1 -13.175 3.155 -0.002 0.00 0.00 -0.306 NA ATOM 24 H LIG 1 -12.756 4.072 0.167 0.00 0.00 +0.123 HD ATOM 25 C LIG 1 -13.790 3.142 -1.334 0.00 0.00 +0.081 C ATOM 26 C LIG 1 -13.419 1.811 -1.971 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -12.666 1.038 -0.901 0.00 0.00 +0.029 C ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 -7.763 3.306 0.325 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -8.298 3.246 1.729 0.00 0.00 -0.019 A ATOM 30 C LIG 1 -7.876 2.389 2.786 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -8.641 2.697 3.922 0.00 0.00 +0.056 A ATOM 32 C LIG 1 -8.453 2.013 5.140 0.00 0.00 +0.027 A ATOM 33 C LIG 1 -7.489 0.997 5.194 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.713 0.687 4.084 0.00 0.00 +0.001 A ATOM 35 N LIG 1 -9.511 3.722 3.573 0.00 0.00 -0.289 N ATOM 36 C LIG 1 -10.462 4.372 4.370 0.00 0.00 +0.348 C ATOM 37 O LIG 1 -10.618 4.067 5.547 0.00 0.00 -0.276 OA ATOM 38 C LIG 1 -6.896 1.379 2.885 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -9.295 4.045 2.249 0.00 0.00 +0.098 A ENDBRANCH 28 29 ENDBRANCH 17 28 ENDBRANCH 12 17 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 40 ATOM 40 C LIG 1 -2.289 -2.890 1.273 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 -2.531 -4.016 0.309 0.00 0.00 -0.019 A ATOM 42 C LIG 1 -1.586 -4.617 -0.576 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -2.247 -5.625 -1.294 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -1.577 -6.408 -2.255 0.00 0.00 +0.027 A ATOM 45 C LIG 1 -0.220 -6.162 -2.488 0.00 0.00 +0.002 A ATOM 46 C LIG 1 0.458 -5.173 -1.786 0.00 0.00 +0.001 A ATOM 47 N LIG 1 -3.567 -5.656 -0.852 0.00 0.00 -0.289 N ATOM 48 C LIG 1 -4.612 -6.488 -1.286 0.00 0.00 +0.348 C ATOM 49 O LIG 1 -4.440 -7.303 -2.185 0.00 0.00 -0.276 OA ATOM 50 C LIG 1 -0.213 -4.405 -0.822 0.00 0.00 +0.010 A ATOM 51 C LIG 1 -3.726 -4.687 0.116 0.00 0.00 +0.098 A ENDBRANCH 40 41 ENDBRANCH 5 40 ENDBRANCH 3 5 BRANCH 1 52 ATOM 52 C LIG 1 0.994 -0.035 0.072 0.00 0.00 +0.165 C BRANCH 52 55 ATOM 53 N LIG 1 3.106 -1.079 -0.614 0.00 0.00 -0.302 N ATOM 54 H LIG 1 3.213 -0.168 -1.069 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 2.044 -1.149 0.254 0.00 0.00 +0.234 C ATOM 56 O LIG 1 1.926 -2.016 1.110 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 4.339 -1.843 -0.431 0.00 0.00 +0.159 C BRANCH 57 60 ATOM 58 N LIG 1 6.660 -0.987 0.034 0.00 0.00 -0.302 N ATOM 59 H LIG 1 6.863 -1.218 -0.935 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 5.325 -0.938 0.385 0.00 0.00 +0.234 C ATOM 61 O LIG 1 4.942 -0.251 1.336 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 7.653 -0.097 0.656 0.00 0.00 +0.162 C BRANCH 62 63 ATOM 63 C LIG 1 7.777 1.154 -0.255 0.00 0.00 +0.234 C ATOM 64 N LIG 1 8.263 2.292 0.360 0.00 0.00 -0.302 N ATOM 65 H LIG 1 8.587 2.244 1.316 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 7.505 1.129 -1.458 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 8.623 3.465 -0.440 0.00 0.00 +0.163 C BRANCH 67 68 ATOM 68 C LIG 1 9.982 3.211 -1.114 0.00 0.00 +0.231 C ATOM 69 O LIG 1 10.886 2.560 -0.596 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 10.171 3.816 -2.325 0.00 0.00 -0.328 N ATOM 71 H LIG 1 9.374 4.000 -2.928 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 11.022 3.546 -2.805 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 8.761 4.738 0.412 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 7.480 5.165 1.086 0.00 0.00 -0.045 A ATOM 75 C LIG 1 6.559 5.995 0.427 0.00 0.00 +0.004 A ATOM 76 C LIG 1 5.382 6.393 1.066 0.00 0.00 +0.000 A ATOM 77 C LIG 1 5.093 5.946 2.358 0.00 0.00 +0.000 A ATOM 78 C LIG 1 5.997 5.111 3.011 0.00 0.00 +0.000 A ATOM 79 C LIG 1 7.194 4.739 2.386 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 80 ATOM 80 C LIG 1 8.992 -0.862 0.849 0.00 0.00 +0.015 C ATOM 81 C LIG 1 9.700 -1.153 -0.489 0.00 0.00 +0.010 C BRANCH 80 83 ATOM 82 C LIG 1 9.478 -0.051 3.225 0.00 0.00 +0.004 C ATOM 83 C LIG 1 9.994 -0.180 1.804 0.00 0.00 +0.002 C ENDBRANCH 80 83 ENDBRANCH 62 80 ENDBRANCH 58 62 ENDBRANCH 57 60 BRANCH 57 84 ATOM 84 C LIG 1 4.811 -2.297 -1.822 0.00 0.00 +0.032 C BRANCH 84 85 ATOM 85 C LIG 1 5.726 -3.524 -1.814 0.00 0.00 +0.007 C BRANCH 85 86 ATOM 86 C LIG 1 4.981 -4.815 -1.464 0.00 0.00 +0.035 C BRANCH 86 87 ATOM 87 C LIG 1 5.891 -6.006 -1.594 0.00 0.00 -0.047 A ATOM 88 C LIG 1 6.712 -6.394 -0.527 0.00 0.00 +0.003 A ATOM 89 C LIG 1 7.566 -7.485 -0.648 0.00 0.00 +0.000 A ATOM 90 C LIG 1 7.610 -8.211 -1.831 0.00 0.00 +0.000 A ATOM 91 C LIG 1 6.800 -7.840 -2.901 0.00 0.00 +0.000 A ATOM 92 C LIG 1 5.945 -6.740 -2.787 0.00 0.00 +0.003 A ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 53 57 ENDBRANCH 52 55 BRANCH 52 93 ATOM 93 C LIG 1 1.438 1.257 0.754 0.00 0.00 +0.088 C BRANCH 93 94 ATOM 94 C LIG 1 2.633 1.920 0.154 0.00 0.00 +0.061 A ATOM 95 N LIG 1 3.035 1.651 -1.137 0.00 0.00 -0.241 NA ATOM 96 C LIG 1 4.139 2.342 -1.314 0.00 0.00 +0.196 A ATOM 97 N LIG 1 4.471 3.044 -0.192 0.00 0.00 -0.351 N ATOM 98 H LIG 1 5.290 3.624 -0.070 0.00 0.00 +0.166 HD ATOM 99 C LIG 1 3.511 2.803 0.743 0.00 0.00 +0.107 A ENDBRANCH 93 94 ENDBRANCH 52 93 ENDBRANCH 1 52 TORSDOF 28