REMARK Name = BDB015296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.544 2.122 -0.875 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.707 2.644 -0.221 0.00 0.00 +0.109 A ATOM 3 N LIG 1 -1.733 4.002 -0.071 0.00 0.00 -0.234 N ATOM 4 C LIG 1 -2.855 4.365 0.605 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -3.620 3.240 0.869 0.00 0.00 +0.060 A ATOM 6 N LIG 1 -0.803 4.848 -0.531 0.00 0.00 -0.155 NA ATOM 7 C LIG 1 0.173 4.271 -1.158 0.00 0.00 +0.245 A ATOM 8 C LIG 1 -2.914 2.132 0.262 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -3.423 0.735 0.135 0.00 0.00 +0.047 C ATOM 10 N LIG 1 0.351 2.926 -1.334 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.440 -0.014 -1.770 0.00 0.00 +0.249 C ATOM 12 N LIG 1 -0.407 0.753 -0.982 0.00 0.00 -0.265 N ATOM 13 H LIG 1 -1.185 0.197 -0.675 0.00 0.00 +0.157 HD ATOM 14 O LIG 1 0.086 -1.131 -2.141 0.00 0.00 -0.270 OA BRANCH 11 22 ATOM 15 C LIG 1 7.109 0.415 -0.353 0.00 0.00 +0.237 C ATOM 16 N LIG 1 6.308 1.231 -1.135 0.00 0.00 -0.284 N ATOM 17 C LIG 1 6.674 1.366 -2.566 0.00 0.00 +0.167 C ATOM 18 C LIG 1 5.575 1.967 -3.471 0.00 0.00 +0.067 C ATOM 19 C LIG 1 4.218 1.454 -3.071 0.00 0.00 -0.040 A ATOM 20 C LIG 1 3.941 1.373 -1.691 0.00 0.00 -0.026 A ATOM 21 C LIG 1 2.699 0.903 -1.258 0.00 0.00 +0.018 A ATOM 22 C LIG 1 1.739 0.535 -2.207 0.00 0.00 +0.037 A ATOM 23 C LIG 1 2.020 0.599 -3.577 0.00 0.00 +0.013 A ATOM 24 C LIG 1 3.255 1.075 -4.011 0.00 0.00 +0.005 A ATOM 25 C LIG 1 5.024 1.802 -0.728 0.00 0.00 +0.144 C ATOM 26 O LIG 1 8.047 -0.222 -0.863 0.00 0.00 -0.274 OA BRANCH 17 27 ATOM 27 C LIG 1 7.907 2.285 -2.648 0.00 0.00 +0.234 C ATOM 28 N LIG 1 8.995 1.720 -3.281 0.00 0.00 -0.307 N ATOM 29 H LIG 1 8.909 0.791 -3.677 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 7.919 3.418 -2.168 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 10.259 2.429 -3.444 0.00 0.00 +0.103 C ATOM 32 C LIG 1 11.453 1.493 -3.401 0.00 0.00 -0.024 A ATOM 33 C LIG 1 12.681 1.963 -3.906 0.00 0.00 -0.042 A ATOM 34 C LIG 1 13.818 1.149 -3.868 0.00 0.00 +0.004 A ATOM 35 C LIG 1 13.750 -0.126 -3.311 0.00 0.00 +0.000 A ATOM 36 C LIG 1 12.553 -0.580 -2.765 0.00 0.00 +0.000 A ATOM 37 C LIG 1 12.767 3.379 -4.403 0.00 0.00 +0.035 C ATOM 38 C LIG 1 11.563 3.749 -5.263 0.00 0.00 +0.007 C ATOM 39 C LIG 1 11.412 0.227 -2.800 0.00 0.00 +0.006 A ATOM 40 C LIG 1 10.217 3.205 -4.771 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 17 27 BRANCH 15 41 ATOM 41 C LIG 1 6.920 0.366 1.191 0.00 0.00 +0.164 C BRANCH 41 42 ATOM 42 C LIG 1 7.734 1.461 1.958 0.00 0.00 -0.011 C ATOM 43 C LIG 1 9.226 1.464 1.568 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.156 2.863 1.673 0.00 0.00 +0.013 C ATOM 45 C LIG 1 7.626 1.215 3.479 0.00 0.00 +0.013 C ENDBRANCH 41 42 BRANCH 41 47 ATOM 46 C LIG 1 6.418 -2.001 1.698 0.00 0.00 +0.230 C ATOM 47 N LIG 1 7.345 -0.982 1.584 0.00 0.00 -0.302 N ATOM 48 H LIG 1 8.263 -1.254 1.242 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 5.201 -1.813 1.655 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 7.045 -3.394 1.878 0.00 0.00 +0.137 C ATOM 51 C LIG 1 7.260 -4.017 0.503 0.00 0.00 +0.034 C BRANCH 50 53 ATOM 52 C LIG 1 6.123 -3.895 4.072 0.00 0.00 +0.101 C ATOM 53 N LIG 1 6.170 -4.285 2.669 0.00 0.00 -0.309 NA ATOM 54 H LIG 1 5.230 -4.216 2.276 0.00 0.00 +0.122 HD ENDBRANCH 50 53 ENDBRANCH 46 50 ENDBRANCH 41 47 ENDBRANCH 15 41 ENDBRANCH 11 22 ENDBRANCH 1 12 BRANCH 5 55 ATOM 55 C LIG 1 -4.883 3.332 1.607 0.00 0.00 +0.246 C ATOM 56 N LIG 1 -5.274 2.199 2.282 0.00 0.00 -0.307 N ATOM 57 H LIG 1 -4.736 1.356 2.199 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 -5.516 4.384 1.682 0.00 0.00 -0.270 OA BRANCH 56 59 ATOM 59 C LIG 1 -6.364 2.239 3.249 0.00 0.00 +0.093 C ATOM 60 C LIG 1 -6.317 1.042 4.198 0.00 0.00 +0.131 C ATOM 61 N LIG 1 -7.182 0.036 3.606 0.00 0.00 -0.287 N ATOM 62 C LIG 1 -7.162 -1.269 4.045 0.00 0.00 +0.237 C ATOM 63 O LIG 1 -6.329 -1.645 4.877 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 -7.914 0.577 2.455 0.00 0.00 +0.164 C ATOM 65 C LIG 1 -7.735 2.092 2.585 0.00 0.00 +0.055 C BRANCH 64 66 ATOM 66 C LIG 1 -7.326 0.050 1.120 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -8.067 0.375 0.005 0.00 0.00 -0.307 N ATOM 68 H LIG 1 -8.839 1.024 0.081 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 -6.303 -0.632 1.069 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 -7.720 -0.085 -1.334 0.00 0.00 +0.103 C ATOM 71 C LIG 1 -8.967 -0.380 -2.155 0.00 0.00 -0.024 A ATOM 72 C LIG 1 -9.051 -0.028 -3.518 0.00 0.00 -0.042 A ATOM 73 C LIG 1 -10.229 -0.294 -4.230 0.00 0.00 +0.004 A ATOM 74 C LIG 1 -11.312 -0.913 -3.606 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -11.212 -1.316 -2.280 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -7.926 0.695 -4.220 0.00 0.00 +0.035 C ATOM 77 C LIG 1 -6.602 0.612 -3.473 0.00 0.00 +0.007 C ATOM 78 C LIG 1 -10.044 -1.066 -1.564 0.00 0.00 +0.006 A ATOM 79 C LIG 1 -6.808 0.953 -2.011 0.00 0.00 +0.027 C ENDBRANCH 67 70 ENDBRANCH 64 66 BRANCH 62 80 ATOM 80 C LIG 1 -8.228 -2.259 3.507 0.00 0.00 +0.164 C BRANCH 80 81 ATOM 81 C LIG 1 -9.361 -2.566 4.540 0.00 0.00 -0.011 C ATOM 82 C LIG 1 -8.831 -3.233 5.828 0.00 0.00 +0.013 C ATOM 83 C LIG 1 -10.090 -1.266 4.932 0.00 0.00 +0.013 C ATOM 84 C LIG 1 -10.400 -3.515 3.908 0.00 0.00 +0.013 C ENDBRANCH 80 81 BRANCH 80 85 ATOM 85 N LIG 1 -7.496 -3.468 3.119 0.00 0.00 -0.302 N ATOM 86 H LIG 1 -6.721 -3.715 3.721 0.00 0.00 +0.150 HD ATOM 87 C LIG 1 -7.573 -3.986 1.849 0.00 0.00 +0.230 C ATOM 88 O LIG 1 -8.404 -3.572 1.037 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 C LIG 1 -6.644 -5.192 1.550 0.00 0.00 +0.137 C ATOM 90 C LIG 1 -5.258 -5.095 2.182 0.00 0.00 +0.034 C BRANCH 89 91 ATOM 91 N LIG 1 -6.595 -5.443 0.084 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 -7.555 -5.377 -0.253 0.00 0.00 +0.122 HD ATOM 93 C LIG 1 -5.812 -4.449 -0.649 0.00 0.00 +0.101 C ENDBRANCH 89 91 ENDBRANCH 87 89 ENDBRANCH 80 85 ENDBRANCH 62 80 ENDBRANCH 56 59 ENDBRANCH 5 55 TORSDOF 18