REMARK Name = BDB013789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.846 -0.596 -1.562 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.932 -0.393 -2.601 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.593 -0.718 -2.405 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.166 -1.234 -1.174 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.083 -1.429 -0.132 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -2.432 -1.117 -0.329 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.244 -1.673 -1.068 0.00 0.00 +0.244 C ATOM 8 N LIG 1 1.881 -1.419 0.128 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.434 -0.835 0.825 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.791 -2.203 -2.028 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.259 -1.835 0.310 0.00 0.00 +0.093 C ATOM 12 C LIG 1 3.838 -1.558 1.695 0.00 0.00 +0.131 C ATOM 13 N LIG 1 5.268 -1.625 1.480 0.00 0.00 -0.287 N ATOM 14 C LIG 1 6.138 -1.948 2.498 0.00 0.00 +0.237 C ATOM 15 O LIG 1 5.749 -1.997 3.673 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 5.601 -1.287 0.094 0.00 0.00 +0.164 C ATOM 17 C LIG 1 4.245 -1.107 -0.605 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 6.381 0.041 -0.023 0.00 0.00 +0.234 C ATOM 19 N LIG 1 6.971 0.220 -1.255 0.00 0.00 -0.307 N ATOM 20 H LIG 1 6.920 -0.510 -1.954 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.434 0.873 0.880 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 7.801 1.374 -1.563 0.00 0.00 +0.103 C ATOM 23 C LIG 1 8.793 0.971 -2.634 0.00 0.00 -0.024 A ATOM 24 C LIG 1 8.598 1.304 -3.988 0.00 0.00 -0.042 A ATOM 25 C LIG 1 9.527 0.869 -4.946 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.630 0.107 -4.566 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.818 -0.234 -3.230 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.448 2.180 -4.428 0.00 0.00 +0.035 C ATOM 29 C LIG 1 6.342 2.325 -3.385 0.00 0.00 +0.007 C ATOM 30 C LIG 1 9.902 0.187 -2.271 0.00 0.00 +0.006 A ATOM 31 C LIG 1 6.936 2.566 -1.998 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 7.614 -2.273 2.143 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 7.944 -3.805 2.215 0.00 0.00 -0.011 C ATOM 34 C LIG 1 7.069 -4.587 1.214 0.00 0.00 +0.013 C ATOM 35 C LIG 1 7.732 -4.404 3.621 0.00 0.00 +0.013 C ATOM 36 C LIG 1 9.421 -4.026 1.810 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 8.427 -1.488 3.069 0.00 0.00 -0.302 N ATOM 38 H LIG 1 8.038 -1.378 3.999 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 9.315 -0.543 2.618 0.00 0.00 +0.230 C ATOM 40 O LIG 1 9.589 -0.419 1.421 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 9.908 0.414 3.675 0.00 0.00 +0.137 C ATOM 42 C LIG 1 10.006 -0.151 5.090 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 9.246 1.737 3.584 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 9.234 1.999 2.594 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 7.873 1.765 4.066 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 47 ATOM 46 N LIG 1 -4.793 0.835 -2.135 0.00 0.00 -0.295 N ATOM 47 C LIG 1 -4.283 -0.429 -1.834 0.00 0.00 +0.247 C ATOM 48 O LIG 1 -4.948 -1.466 -1.853 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 -6.035 0.897 -2.914 0.00 0.00 +0.131 C BRANCH 49 52 ATOM 50 C LIG 1 -7.396 -0.349 -0.330 0.00 0.00 +0.237 C ATOM 51 N LIG 1 -8.040 0.174 -1.458 0.00 0.00 -0.291 N ATOM 52 C LIG 1 -7.386 1.236 -2.245 0.00 0.00 +0.098 C ATOM 53 C LIG 1 -7.451 2.571 -1.494 0.00 0.00 +0.059 C ATOM 54 C LIG 1 -8.856 2.837 -0.976 0.00 0.00 -0.041 A ATOM 55 C LIG 1 -9.811 1.799 -0.902 0.00 0.00 -0.027 A ATOM 56 C LIG 1 -11.100 2.084 -0.417 0.00 0.00 +0.005 A ATOM 57 C LIG 1 -11.429 3.372 -0.003 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -10.481 4.393 -0.064 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -9.198 4.123 -0.531 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -9.485 0.388 -1.368 0.00 0.00 +0.143 C ATOM 61 O LIG 1 -6.388 0.166 0.158 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 -7.915 -1.725 0.170 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 -8.183 -1.759 1.711 0.00 0.00 -0.011 C ATOM 64 C LIG 1 -6.886 -1.685 2.546 0.00 0.00 +0.013 C ATOM 65 C LIG 1 -9.102 -0.593 2.138 0.00 0.00 +0.013 C ATOM 66 C LIG 1 -8.909 -3.071 2.070 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 -7.226 -3.950 -0.751 0.00 0.00 +0.230 C ATOM 68 N LIG 1 -6.906 -2.707 -0.245 0.00 0.00 -0.302 N ATOM 69 H LIG 1 -5.986 -2.333 -0.493 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -8.384 -4.329 -0.920 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -5.996 -4.846 -1.028 0.00 0.00 +0.137 C ATOM 72 C LIG 1 -5.590 -4.753 -2.493 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 -6.566 -6.449 0.726 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -6.270 -6.269 -0.694 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 -7.098 -6.556 -1.226 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 50 62 ENDBRANCH 49 52 ENDBRANCH 46 49 BRANCH 46 76 ATOM 76 C LIG 1 -4.074 2.092 -1.885 0.00 0.00 +0.113 C BRANCH 76 77 ATOM 77 C LIG 1 -3.824 2.375 -0.403 0.00 0.00 +0.054 C BRANCH 77 78 ATOM 78 C LIG 1 -3.203 3.732 -0.181 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -4.009 4.826 0.154 0.00 0.00 +0.012 A ATOM 80 C LIG 1 -3.443 6.093 0.386 0.00 0.00 -0.018 A ATOM 81 C LIG 1 -2.046 6.261 0.278 0.00 0.00 -0.018 A ATOM 82 C LIG 1 -1.477 7.519 0.540 0.00 0.00 +0.008 A ATOM 83 C LIG 1 -2.281 8.599 0.911 0.00 0.00 +0.001 A ATOM 84 C LIG 1 -3.663 8.434 1.012 0.00 0.00 +0.001 A ATOM 85 C LIG 1 -1.250 5.166 -0.076 0.00 0.00 +0.009 A ATOM 86 C LIG 1 -4.239 7.191 0.743 0.00 0.00 +0.008 A ATOM 87 C LIG 1 -1.821 3.914 -0.312 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 46 76 ENDBRANCH 1 47 TORSDOF 20