REMARK Name = BDB044440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.525 0.582 0.846 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.556 -0.526 -0.133 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.349 -0.588 0.522 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.099 -1.447 1.014 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.060 0.539 -0.486 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.249 -1.893 -0.331 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -4.502 -2.161 1.756 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.510 -1.898 0.403 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.218 -1.234 0.088 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.460 -2.455 2.344 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -7.543 -1.319 0.837 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.072 -2.195 1.790 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -5.822 -1.914 2.521 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -5.879 -2.842 3.745 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -7.358 -3.150 3.907 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -7.846 -3.225 2.471 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -6.855 -0.357 0.472 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -8.916 -1.591 0.187 0.00 0.00 +0.165 C BRANCH 18 20 ATOM 19 C LIG 1 -10.559 0.130 -0.585 0.00 0.00 +0.233 C ATOM 20 N LIG 1 -9.285 -0.368 -0.539 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -8.507 0.201 -0.862 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -11.505 -0.485 -0.083 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -10.729 1.516 -1.282 0.00 0.00 +0.091 C ATOM 24 C LIG 1 -10.150 1.462 -2.700 0.00 0.00 +0.037 C BRANCH 23 25 ATOM 25 N LIG 1 -12.180 1.802 -1.396 0.00 0.00 -0.318 NA ATOM 26 H LIG 1 -12.596 1.713 -0.465 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -12.618 1.054 -1.933 0.00 0.00 +0.119 HD ENDBRANCH 23 25 BRANCH 23 29 ATOM 28 C LIG 1 -10.220 4.031 -0.888 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -10.051 2.594 -0.405 0.00 0.00 +0.028 C ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 30 ATOM 30 C LIG 1 -8.821 -2.796 -0.758 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -10.077 -3.578 -0.985 0.00 0.00 +0.038 A ATOM 32 N LIG 1 -11.354 -3.152 -0.707 0.00 0.00 -0.348 N ATOM 33 H LIG 1 -11.628 -2.252 -0.319 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -12.217 -4.143 -1.081 0.00 0.00 +0.196 A ATOM 35 N LIG 1 -11.579 -5.172 -1.597 0.00 0.00 -0.244 NA ATOM 36 C LIG 1 -10.254 -4.833 -1.542 0.00 0.00 +0.133 A ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 37 ATOM 37 C LIG 1 -3.368 -2.264 -1.822 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -4.561 -1.749 -2.598 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -4.630 -0.421 -3.035 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -5.717 0.023 -3.795 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.735 -0.860 -4.145 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.668 -2.189 -3.734 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.595 -2.627 -2.954 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 44 ATOM 44 C LIG 1 0.845 0.044 1.303 0.00 0.00 +0.234 C ATOM 45 N LIG 1 1.873 0.955 1.265 0.00 0.00 -0.308 N ATOM 46 H LIG 1 1.710 1.899 0.929 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 0.987 -1.113 1.697 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 3.224 0.651 1.737 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 4.270 1.297 0.796 0.00 0.00 +0.143 C BRANCH 49 50 ATOM 50 O LIG 1 4.019 2.703 0.682 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 4.594 3.021 -0.046 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 5.708 1.054 1.254 0.00 0.00 +0.129 C BRANCH 52 53 ATOM 53 C LIG 1 6.697 1.439 0.174 0.00 0.00 +0.216 C ATOM 54 N LIG 1 7.999 1.170 0.514 0.00 0.00 -0.304 N ATOM 55 H LIG 1 8.238 0.870 1.457 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 6.372 1.964 -0.884 0.00 0.00 -0.276 OA BRANCH 54 57 ATOM 57 C LIG 1 9.127 1.519 -0.355 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 10.283 0.632 0.138 0.00 0.00 +0.234 C ATOM 59 N LIG 1 11.073 0.094 -0.840 0.00 0.00 -0.302 N ATOM 60 H LIG 1 10.856 0.235 -1.823 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 10.471 0.415 1.336 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 12.210 -0.773 -0.541 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 13.183 -0.726 -1.731 0.00 0.00 +0.231 C ATOM 64 O LIG 1 12.916 -0.191 -2.805 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 14.402 -1.313 -1.544 0.00 0.00 -0.328 N ATOM 66 H LIG 1 14.765 -1.515 -0.619 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 15.073 -1.188 -2.291 0.00 0.00 +0.145 HD ENDBRANCH 62 63 BRANCH 62 68 ATOM 68 C LIG 1 11.802 -2.210 -0.171 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 10.962 -2.917 -1.211 0.00 0.00 -0.045 A ATOM 70 C LIG 1 9.562 -2.895 -1.127 0.00 0.00 +0.004 A ATOM 71 C LIG 1 8.787 -3.533 -2.095 0.00 0.00 +0.000 A ATOM 72 C LIG 1 9.401 -4.202 -3.153 0.00 0.00 +0.000 A ATOM 73 C LIG 1 10.790 -4.233 -3.245 0.00 0.00 +0.000 A ATOM 74 C LIG 1 11.567 -3.598 -2.277 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 62 68 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 75 ATOM 75 C LIG 1 9.451 3.017 -0.218 0.00 0.00 +0.034 C BRANCH 75 76 ATOM 76 C LIG 1 10.337 3.678 -1.294 0.00 0.00 -0.015 C ATOM 77 C LIG 1 11.823 3.363 -1.137 0.00 0.00 +0.007 C ATOM 78 C LIG 1 9.865 3.391 -2.718 0.00 0.00 +0.007 C ENDBRANCH 75 76 ENDBRANCH 57 75 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 79 ATOM 79 C LIG 1 3.377 0.935 3.254 0.00 0.00 +0.028 C BRANCH 79 80 ATOM 80 C LIG 1 3.505 2.397 3.738 0.00 0.00 -0.015 C ATOM 81 C LIG 1 2.231 3.216 3.532 0.00 0.00 +0.007 C ATOM 82 C LIG 1 3.868 2.406 5.232 0.00 0.00 +0.007 C ENDBRANCH 79 80 ENDBRANCH 48 79 ENDBRANCH 45 48 ENDBRANCH 1 44 BRANCH 1 83 ATOM 83 C LIG 1 -1.129 1.452 1.965 0.00 0.00 +0.086 C BRANCH 83 84 ATOM 84 C LIG 1 -1.585 2.791 1.484 0.00 0.00 +0.038 A ATOM 85 N LIG 1 -2.643 2.954 0.620 0.00 0.00 -0.348 N ATOM 86 H LIG 1 -3.176 2.209 0.180 0.00 0.00 +0.166 HD ATOM 87 C LIG 1 -2.802 4.293 0.406 0.00 0.00 +0.196 A ATOM 88 N LIG 1 -1.914 4.994 1.071 0.00 0.00 -0.244 NA ATOM 89 C LIG 1 -1.156 4.073 1.747 0.00 0.00 +0.133 A ENDBRANCH 83 84 ENDBRANCH 1 83 TORSDOF 31