REMARK Name = BDB045335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.040 -3.138 -0.925 0.00 0.00 -0.278 N ATOM 2 H LIG 1 0.227 -4.112 -0.805 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.979 -2.240 -0.676 0.00 0.00 +0.303 C ATOM 4 O LIG 1 0.952 -1.020 -0.694 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -5.697 1.524 -1.646 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -5.239 0.216 -1.573 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -6.010 -0.920 -1.058 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -5.607 -2.226 -1.764 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -4.134 -2.472 -1.593 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -3.276 -1.367 -1.546 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -1.903 -1.579 -1.349 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -1.388 -2.867 -1.195 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -2.252 -3.965 -1.282 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.618 -3.767 -1.485 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.788 0.046 -1.705 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -4.993 2.410 -2.158 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -5.946 -1.050 0.485 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -6.838 -1.976 0.997 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.468 -2.466 0.380 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -5.203 -0.374 1.196 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -6.952 -2.267 2.416 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -8.244 -3.026 2.642 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -8.259 -4.427 2.797 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -9.491 -5.090 2.939 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.694 -4.375 2.915 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.676 -2.991 2.760 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.986 -5.235 2.874 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -5.750 -4.487 2.380 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -9.463 -2.320 2.619 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -5.734 -3.058 2.915 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -7.091 1.907 -1.060 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -8.333 1.775 -2.019 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -7.984 1.210 -3.403 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -9.394 0.850 -1.368 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -9.040 3.139 -2.269 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 36 C LIG 1 -7.129 3.763 0.631 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -6.884 3.293 -0.638 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -6.277 3.833 -1.254 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -7.636 3.083 1.520 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.664 5.229 0.847 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -5.219 5.200 1.337 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 -7.285 7.297 1.983 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -7.610 5.898 1.769 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -7.611 5.368 2.650 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 31 37 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 2.282 -2.970 -0.284 0.00 0.00 +0.300 C ATOM 46 N LIG 1 3.311 -2.163 0.149 0.00 0.00 -0.303 N ATOM 47 H LIG 1 3.199 -1.159 -0.032 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 2.320 -4.193 -0.358 0.00 0.00 -0.265 OA BRANCH 46 49 ATOM 49 C LIG 1 4.623 -2.705 0.491 0.00 0.00 +0.093 C ATOM 50 C LIG 1 5.365 -1.839 1.513 0.00 0.00 +0.131 C ATOM 51 N LIG 1 6.075 -0.846 0.721 0.00 0.00 -0.287 N ATOM 52 C LIG 1 6.915 0.143 1.176 0.00 0.00 +0.237 C ATOM 53 O LIG 1 7.634 0.775 0.397 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 6.158 -1.253 -0.671 0.00 0.00 +0.164 C ATOM 55 C LIG 1 5.571 -2.671 -0.711 0.00 0.00 +0.055 C BRANCH 54 56 ATOM 56 C LIG 1 5.357 -0.284 -1.566 0.00 0.00 +0.234 C ATOM 57 N LIG 1 5.969 -0.043 -2.779 0.00 0.00 -0.307 N ATOM 58 H LIG 1 6.878 -0.449 -2.959 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 4.264 0.177 -1.239 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 5.505 0.957 -3.723 0.00 0.00 +0.103 C ATOM 61 C LIG 1 6.696 1.726 -4.278 0.00 0.00 -0.024 A ATOM 62 C LIG 1 6.848 1.955 -5.657 0.00 0.00 -0.042 A ATOM 63 C LIG 1 7.977 2.638 -6.125 0.00 0.00 +0.004 A ATOM 64 C LIG 1 8.928 3.140 -5.236 0.00 0.00 +0.000 A ATOM 65 C LIG 1 8.757 2.957 -3.869 0.00 0.00 +0.000 A ATOM 66 C LIG 1 5.840 1.432 -6.654 0.00 0.00 +0.035 C ATOM 67 C LIG 1 4.480 1.160 -6.020 0.00 0.00 +0.007 C ATOM 68 C LIG 1 7.648 2.260 -3.394 0.00 0.00 +0.006 A ATOM 69 C LIG 1 4.670 0.256 -4.809 0.00 0.00 +0.027 C ENDBRANCH 57 60 ENDBRANCH 54 56 BRANCH 52 70 ATOM 70 C LIG 1 6.956 0.440 2.700 0.00 0.00 +0.164 C BRANCH 70 71 ATOM 71 N LIG 1 8.381 0.510 3.029 0.00 0.00 -0.302 N ATOM 72 H LIG 1 8.869 1.319 2.656 0.00 0.00 +0.150 HD ATOM 73 C LIG 1 9.107 -0.674 3.097 0.00 0.00 +0.230 C ATOM 74 O LIG 1 8.563 -1.773 3.049 0.00 0.00 -0.274 OA BRANCH 73 75 ATOM 75 C LIG 1 10.634 -0.463 3.114 0.00 0.00 +0.137 C ATOM 76 C LIG 1 11.225 -0.804 1.748 0.00 0.00 +0.034 C BRANCH 75 77 ATOM 77 N LIG 1 11.291 -1.134 4.259 0.00 0.00 -0.309 NA ATOM 78 H LIG 1 12.260 -0.828 4.306 0.00 0.00 +0.122 HD ATOM 79 C LIG 1 11.272 -2.589 4.213 0.00 0.00 +0.101 C ENDBRANCH 75 77 ENDBRANCH 73 75 ENDBRANCH 70 71 BRANCH 70 80 ATOM 80 C LIG 1 6.174 1.732 3.107 0.00 0.00 -0.011 C ATOM 81 C LIG 1 4.669 1.528 2.848 0.00 0.00 +0.013 C ATOM 82 C LIG 1 6.633 2.979 2.328 0.00 0.00 +0.013 C ATOM 83 C LIG 1 6.365 2.009 4.612 0.00 0.00 +0.013 C ENDBRANCH 70 80 ENDBRANCH 52 70 ENDBRANCH 46 49 ENDBRANCH 3 45 TORSDOF 17