REMARK Name = BDB015293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.072 -0.018 1.449 0.00 0.00 +0.252 C ATOM 2 N LIG 1 -0.825 -0.250 0.909 0.00 0.00 -0.236 N ATOM 3 H LIG 1 -0.719 -0.792 0.066 0.00 0.00 +0.160 HD ATOM 4 O LIG 1 -2.370 0.816 2.297 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -8.814 -0.801 -1.709 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -7.683 -1.254 -1.054 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -7.682 -2.663 -0.598 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -6.299 -3.277 -0.830 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -5.204 -2.420 -0.245 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -5.418 -1.043 -0.027 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -4.388 -0.273 0.548 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -3.149 -0.857 0.852 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -2.943 -2.224 0.622 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.966 -2.998 0.068 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -6.722 -0.370 -0.394 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -9.767 -1.565 -1.926 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -8.177 -2.870 0.857 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -9.251 -2.081 1.230 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -9.788 -1.633 0.502 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.707 -3.735 1.593 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.901 -2.254 2.524 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.547 -0.968 2.999 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -11.793 -0.976 3.646 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -12.358 0.229 4.091 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -11.693 1.440 3.927 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.438 1.451 3.324 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.578 -2.247 3.852 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -11.736 -3.510 3.695 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -9.864 0.257 2.875 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -10.890 -3.425 2.434 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -8.887 0.656 -2.228 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -8.419 0.803 -3.710 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -8.601 2.276 -4.135 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -9.225 -0.083 -4.679 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -6.925 0.448 -3.865 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 36 C LIG 1 -10.740 1.752 -0.989 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -10.304 0.997 -2.067 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -10.943 0.241 -2.320 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -9.985 2.399 -0.266 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -12.254 1.598 -0.736 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -12.827 2.912 -0.214 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 -13.789 0.068 0.415 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -12.407 0.461 0.201 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -11.988 0.749 1.097 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 31 37 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 2 45 ATOM 45 C LIG 1 0.306 0.335 1.383 0.00 0.00 +0.295 A ATOM 46 O LIG 1 0.318 1.009 2.571 0.00 0.00 -0.432 OA ATOM 47 C LIG 1 1.624 1.387 2.746 0.00 0.00 +0.232 A ATOM 48 C LIG 1 2.344 0.941 1.663 0.00 0.00 +0.165 A ATOM 49 N LIG 1 1.479 0.256 0.795 0.00 0.00 -0.191 NA BRANCH 48 50 ATOM 50 C LIG 1 3.782 1.051 1.422 0.00 0.00 +0.266 C ATOM 51 N LIG 1 4.145 0.368 0.283 0.00 0.00 -0.306 N ATOM 52 H LIG 1 3.380 -0.128 -0.162 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 4.555 1.650 2.159 0.00 0.00 -0.268 OA BRANCH 51 54 ATOM 54 C LIG 1 5.490 0.058 -0.136 0.00 0.00 +0.093 C ATOM 55 C LIG 1 6.373 -0.707 0.847 0.00 0.00 +0.131 C ATOM 56 N LIG 1 7.706 -0.588 0.257 0.00 0.00 -0.287 N ATOM 57 C LIG 1 8.575 -1.668 0.364 0.00 0.00 +0.237 C ATOM 58 O LIG 1 8.234 -2.677 0.990 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 7.762 0.580 -0.645 0.00 0.00 +0.164 C ATOM 60 C LIG 1 6.376 1.242 -0.492 0.00 0.00 +0.055 C BRANCH 59 61 ATOM 61 C LIG 1 8.873 1.627 -0.479 0.00 0.00 +0.234 C ATOM 62 N LIG 1 8.950 2.487 -1.563 0.00 0.00 -0.307 N ATOM 63 H LIG 1 8.175 2.528 -2.211 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 9.638 1.649 0.473 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 10.006 3.471 -1.759 0.00 0.00 +0.103 C ATOM 66 C LIG 1 9.963 4.696 -0.873 0.00 0.00 -0.024 A ATOM 67 C LIG 1 11.075 5.566 -0.905 0.00 0.00 -0.042 A ATOM 68 C LIG 1 11.072 6.731 -0.123 0.00 0.00 +0.004 A ATOM 69 C LIG 1 9.986 7.029 0.693 0.00 0.00 +0.000 A ATOM 70 C LIG 1 8.890 6.169 0.725 0.00 0.00 +0.000 A ATOM 71 C LIG 1 12.248 5.291 -1.811 0.00 0.00 +0.035 C ATOM 72 C LIG 1 12.471 3.816 -2.205 0.00 0.00 +0.007 C ATOM 73 C LIG 1 8.876 5.010 -0.046 0.00 0.00 +0.006 A ATOM 74 C LIG 1 11.408 2.844 -1.705 0.00 0.00 +0.027 C ENDBRANCH 62 65 ENDBRANCH 59 61 BRANCH 57 75 ATOM 75 C LIG 1 9.958 -1.639 -0.353 0.00 0.00 +0.164 C BRANCH 75 76 ATOM 76 C LIG 1 9.979 -2.447 -1.704 0.00 0.00 -0.011 C ATOM 77 C LIG 1 8.937 -1.932 -2.712 0.00 0.00 +0.013 C ATOM 78 C LIG 1 9.710 -3.957 -1.517 0.00 0.00 +0.013 C ATOM 79 C LIG 1 11.367 -2.291 -2.367 0.00 0.00 +0.013 C ENDBRANCH 75 76 BRANCH 75 80 ATOM 80 N LIG 1 10.942 -2.199 0.586 0.00 0.00 -0.302 N ATOM 81 H LIG 1 11.449 -3.040 0.336 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 11.325 -1.548 1.735 0.00 0.00 +0.230 C ATOM 83 O LIG 1 10.813 -0.499 2.116 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 12.396 -2.280 2.577 0.00 0.00 +0.137 C ATOM 85 C LIG 1 13.642 -2.594 1.761 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 11.829 -3.524 3.152 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 11.209 -3.953 2.463 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 11.015 -3.217 4.336 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 75 80 ENDBRANCH 57 75 ENDBRANCH 51 54 ENDBRANCH 48 50 ENDBRANCH 2 45 TORSDOF 18