REMARK Name = BDB044251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.059 -0.164 -0.434 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.164 -0.300 0.182 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.227 -0.654 1.132 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.201 0.440 -1.498 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.237 -0.845 0.286 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -3.310 0.514 0.419 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.458 -0.293 -0.298 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.490 -0.268 -1.313 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.173 0.688 1.629 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.418 1.173 -0.421 0.00 0.00 +0.163 C BRANCH 10 12 ATOM 11 C LIG 1 -6.393 0.714 0.977 0.00 0.00 +0.234 C ATOM 12 N LIG 1 -5.486 1.619 0.466 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -5.451 2.558 0.840 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -6.332 -0.489 0.726 0.00 0.00 -0.274 OA BRANCH 11 17 ATOM 15 C LIG 1 -9.465 0.358 1.029 0.00 0.00 +0.237 C ATOM 16 N LIG 1 -8.592 0.484 2.091 0.00 0.00 -0.288 N ATOM 17 C LIG 1 -7.408 1.325 1.965 0.00 0.00 +0.162 C ATOM 18 C LIG 1 -6.779 1.344 3.366 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -7.800 0.651 4.267 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -8.564 -0.266 3.329 0.00 0.00 +0.109 C ATOM 21 O LIG 1 -9.310 1.022 -0.003 0.00 0.00 -0.274 OA BRANCH 15 22 ATOM 22 C LIG 1 -10.662 -0.598 1.189 0.00 0.00 +0.163 C BRANCH 22 25 ATOM 23 C LIG 1 -12.227 -2.416 -1.759 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -11.846 -2.163 -0.329 0.00 0.00 +0.211 C ATOM 25 N LIG 1 -11.055 -1.060 -0.144 0.00 0.00 -0.304 N ATOM 26 H LIG 1 -10.916 -0.398 -0.900 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -12.235 -2.876 0.597 0.00 0.00 -0.276 OA ENDBRANCH 22 25 BRANCH 22 28 ATOM 28 C LIG 1 -11.812 0.080 1.964 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -12.501 1.196 1.226 0.00 0.00 -0.020 A ATOM 30 C LIG 1 -13.704 1.098 0.455 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -13.967 2.362 -0.074 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -15.059 2.624 -0.911 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -15.921 1.562 -1.204 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -15.695 0.291 -0.683 0.00 0.00 +0.001 A ATOM 35 N LIG 1 -12.978 3.202 0.377 0.00 0.00 -0.360 N ATOM 36 H LIG 1 -12.911 4.182 0.149 0.00 0.00 +0.165 HD ATOM 37 C LIG 1 -14.598 0.049 0.150 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -12.102 2.518 1.173 0.00 0.00 +0.087 A ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 10 12 BRANCH 10 39 ATOM 39 C LIG 1 -3.814 2.325 -1.236 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -4.784 3.143 -2.065 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -5.930 2.598 -2.656 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -6.792 3.390 -3.417 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.518 4.741 -3.605 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.369 5.298 -3.050 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.505 4.502 -2.290 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 10 39 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 46 ATOM 46 C LIG 1 -1.149 -2.364 0.104 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -2.301 -3.142 0.651 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -3.164 -2.700 1.632 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -3.187 -1.787 2.075 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -4.074 -3.696 1.858 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -3.851 -4.742 1.088 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -2.764 -4.405 0.330 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 5 46 ENDBRANCH 1 5 BRANCH 2 53 ATOM 53 C LIG 1 2.354 0.336 -0.381 0.00 0.00 +0.163 C BRANCH 53 54 ATOM 54 C LIG 1 3.568 -0.400 0.197 0.00 0.00 +0.234 C ATOM 55 N LIG 1 4.234 -1.189 -0.707 0.00 0.00 -0.302 N ATOM 56 H LIG 1 3.886 -1.301 -1.657 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 3.869 -0.348 1.392 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 5.451 -1.930 -0.387 0.00 0.00 +0.163 C BRANCH 58 59 ATOM 59 C LIG 1 6.095 -2.352 -1.722 0.00 0.00 +0.234 C ATOM 60 N LIG 1 7.413 -2.728 -1.759 0.00 0.00 -0.302 N ATOM 61 H LIG 1 7.655 -2.941 -2.726 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 5.427 -2.430 -2.757 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 8.496 -2.024 -1.059 0.00 0.00 +0.161 C BRANCH 63 64 ATOM 64 C LIG 1 9.076 -0.970 -2.041 0.00 0.00 +0.234 C ATOM 65 N LIG 1 9.872 -0.010 -1.460 0.00 0.00 -0.302 N ATOM 66 H LIG 1 10.255 -0.218 -0.543 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 8.859 -1.004 -3.252 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 10.728 0.837 -2.292 0.00 0.00 +0.163 C BRANCH 68 69 ATOM 69 C LIG 1 12.057 0.091 -2.507 0.00 0.00 +0.231 C ATOM 70 O LIG 1 12.503 -0.746 -1.724 0.00 0.00 -0.274 OA ATOM 71 N LIG 1 12.773 0.452 -3.614 0.00 0.00 -0.328 N ATOM 72 H LIG 1 12.283 0.782 -4.434 0.00 0.00 +0.145 HD ATOM 73 H LIG 1 13.579 -0.131 -3.800 0.00 0.00 +0.145 HD ENDBRANCH 68 69 BRANCH 68 74 ATOM 74 C LIG 1 10.970 2.225 -1.674 0.00 0.00 +0.069 C BRANCH 74 75 ATOM 75 C LIG 1 11.422 2.189 -0.245 0.00 0.00 -0.019 A ATOM 76 C LIG 1 10.591 2.171 0.913 0.00 0.00 +0.004 A ATOM 77 C LIG 1 11.422 2.084 2.035 0.00 0.00 +0.056 A ATOM 78 C LIG 1 10.884 2.030 3.334 0.00 0.00 +0.027 A ATOM 79 C LIG 1 9.491 2.052 3.485 0.00 0.00 +0.002 A ATOM 80 C LIG 1 8.653 2.139 2.379 0.00 0.00 +0.001 A ATOM 81 N LIG 1 12.738 2.053 1.581 0.00 0.00 -0.289 N ATOM 82 C LIG 1 13.916 1.955 2.330 0.00 0.00 +0.348 C ATOM 83 O LIG 1 13.879 1.865 3.550 0.00 0.00 -0.276 OA ATOM 84 C LIG 1 9.192 2.197 1.092 0.00 0.00 +0.010 A ATOM 85 C LIG 1 12.725 2.123 0.204 0.00 0.00 +0.098 A ENDBRANCH 74 75 ENDBRANCH 68 74 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 86 ATOM 86 C LIG 1 9.608 -2.982 -0.573 0.00 0.00 +0.012 C ATOM 87 C LIG 1 10.268 -3.772 -1.702 0.00 0.00 +0.009 C ATOM 88 C LIG 1 9.090 -3.943 0.498 0.00 0.00 +0.009 C ENDBRANCH 63 86 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 89 ATOM 89 C LIG 1 5.228 -3.132 0.553 0.00 0.00 +0.067 C BRANCH 89 90 ATOM 90 C LIG 1 4.118 -4.085 0.160 0.00 0.00 -0.045 A ATOM 91 C LIG 1 2.885 -4.055 0.832 0.00 0.00 +0.004 A ATOM 92 C LIG 1 1.863 -4.935 0.477 0.00 0.00 +0.000 A ATOM 93 C LIG 1 2.053 -5.844 -0.562 0.00 0.00 +0.000 A ATOM 94 C LIG 1 3.273 -5.890 -1.227 0.00 0.00 +0.000 A ATOM 95 C LIG 1 4.305 -5.023 -0.862 0.00 0.00 +0.004 A ENDBRANCH 89 90 ENDBRANCH 58 89 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 96 ATOM 96 C LIG 1 2.415 1.828 -0.021 0.00 0.00 +0.067 C BRANCH 96 97 ATOM 97 C LIG 1 3.521 2.555 -0.749 0.00 0.00 -0.045 A ATOM 98 C LIG 1 4.677 2.955 -0.065 0.00 0.00 +0.004 A ATOM 99 C LIG 1 5.702 3.623 -0.742 0.00 0.00 +0.000 A ATOM 100 C LIG 1 5.579 3.887 -2.105 0.00 0.00 +0.000 A ATOM 101 C LIG 1 4.440 3.477 -2.794 0.00 0.00 +0.000 A ATOM 102 C LIG 1 3.417 2.814 -2.120 0.00 0.00 +0.004 A ENDBRANCH 96 97 ENDBRANCH 53 96 ENDBRANCH 2 53 TORSDOF 28