REMARK Name = BDB006048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.230 2.871 -2.059 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.694 2.627 -1.669 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -2.376 1.596 -2.569 0.00 0.00 +0.106 C BRANCH 3 15 ATOM 4 C LIG 1 -6.731 -1.809 0.188 0.00 0.00 +0.176 C ATOM 5 C LIG 1 -7.996 -1.063 0.693 0.00 0.00 +0.238 C ATOM 6 O LIG 1 -9.111 -1.560 0.463 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 -7.936 0.084 1.449 0.00 0.00 -0.285 N ATOM 8 C LIG 1 -6.840 1.028 1.667 0.00 0.00 +0.078 C ATOM 9 C LIG 1 -7.384 2.027 2.716 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -8.605 1.338 3.313 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -6.391 1.798 0.411 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -6.239 0.992 -0.878 0.00 0.00 +0.111 C ATOM 13 N LIG 1 -5.181 -0.016 -0.815 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -3.853 0.307 -1.107 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -3.704 1.253 -2.092 0.00 0.00 -0.299 N ATOM 16 H LIG 1 -4.416 1.190 -2.807 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -2.895 -0.222 -0.549 0.00 0.00 -0.253 OA ATOM 18 C LIG 1 -9.143 0.516 2.149 0.00 0.00 +0.162 C ATOM 19 C LIG 1 -5.354 -1.148 0.106 0.00 0.00 +0.141 C BRANCH 4 21 ATOM 20 C LIG 1 -7.139 -3.782 -1.290 0.00 0.00 +0.230 C ATOM 21 N LIG 1 -7.080 -2.412 -1.109 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -7.547 -1.813 -1.779 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -6.764 -4.567 -0.424 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -7.736 -4.188 -2.662 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -9.253 -4.016 -2.662 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 -7.853 -6.646 -2.415 0.00 0.00 +0.101 C ATOM 27 N LIG 1 -7.274 -5.513 -3.128 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -7.497 -5.612 -4.118 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 4 21 BRANCH 18 29 ATOM 29 C LIG 1 -10.077 1.347 1.242 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -11.384 1.410 1.698 0.00 0.00 -0.311 N ATOM 31 H LIG 1 -11.645 0.791 2.459 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -9.691 1.948 0.240 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -12.438 2.110 0.930 0.00 0.00 +0.074 C ATOM 34 C LIG 1 -13.857 1.939 1.518 0.00 0.00 +0.030 C ATOM 35 C LIG 1 -14.054 0.727 0.565 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -12.937 1.343 -0.318 0.00 0.00 +0.030 C BRANCH 35 37 ATOM 37 C LIG 1 -15.488 0.472 -0.065 0.00 0.00 -0.044 A ATOM 38 C LIG 1 -16.217 1.479 -0.733 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -17.479 1.240 -1.284 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -18.055 -0.024 -1.186 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -17.368 -1.040 -0.535 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -16.107 -0.790 0.017 0.00 0.00 +0.004 A ENDBRANCH 35 37 ENDBRANCH 30 33 ENDBRANCH 18 29 ENDBRANCH 3 15 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 0.725 1.735 -1.665 0.00 0.00 +0.002 C BRANCH 43 44 ATOM 44 C LIG 1 1.015 1.704 -0.161 0.00 0.00 +0.019 C BRANCH 44 45 ATOM 45 C LIG 1 1.739 0.433 0.282 0.00 0.00 +0.106 C BRANCH 45 46 ATOM 46 N LIG 1 3.038 0.241 -0.330 0.00 0.00 -0.299 N ATOM 47 H LIG 1 3.046 -0.094 -1.279 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 4.145 0.926 0.096 0.00 0.00 +0.302 C ATOM 49 N LIG 1 5.349 0.510 -0.469 0.00 0.00 -0.283 N ATOM 50 C LIG 1 6.551 1.267 -0.087 0.00 0.00 +0.141 C ATOM 51 C LIG 1 7.096 0.832 1.283 0.00 0.00 +0.176 C ATOM 52 C LIG 1 8.426 0.065 1.133 0.00 0.00 +0.238 C ATOM 53 O LIG 1 9.515 0.587 1.411 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 8.385 -1.235 0.670 0.00 0.00 -0.285 N ATOM 55 C LIG 1 7.223 -1.946 0.117 0.00 0.00 +0.078 C ATOM 56 C LIG 1 7.694 -3.409 0.035 0.00 0.00 +0.025 C ATOM 57 C LIG 1 8.723 -3.514 1.150 0.00 0.00 +0.034 C ATOM 58 C LIG 1 6.825 -1.423 -1.272 0.00 0.00 +0.041 C ATOM 59 C LIG 1 9.446 -2.173 1.058 0.00 0.00 +0.162 C ATOM 60 C LIG 1 5.481 -0.693 -1.293 0.00 0.00 +0.111 C ATOM 61 O LIG 1 4.085 1.818 0.936 0.00 0.00 -0.253 OA BRANCH 51 62 ATOM 62 N LIG 1 7.339 1.979 2.165 0.00 0.00 -0.301 N ATOM 63 H LIG 1 7.863 2.755 1.788 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 7.392 1.786 3.541 0.00 0.00 +0.230 C ATOM 65 O LIG 1 7.179 0.687 4.045 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 7.804 3.062 4.321 0.00 0.00 +0.137 C ATOM 67 C LIG 1 9.313 3.281 4.228 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 7.269 3.097 5.697 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 7.346 4.044 6.060 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 7.921 2.188 6.630 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 51 62 BRANCH 59 71 ATOM 71 C LIG 1 10.634 -2.192 0.070 0.00 0.00 +0.234 C ATOM 72 N LIG 1 11.213 -0.952 -0.145 0.00 0.00 -0.311 N ATOM 73 H LIG 1 10.833 -0.188 0.420 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 11.099 -3.227 -0.403 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 12.529 -0.813 -0.782 0.00 0.00 +0.074 C ATOM 76 C LIG 1 12.921 0.638 -1.134 0.00 0.00 +0.030 C ATOM 77 C LIG 1 13.607 0.071 -2.415 0.00 0.00 +0.022 C ATOM 78 C LIG 1 12.577 -1.099 -2.298 0.00 0.00 +0.030 C BRANCH 77 79 ATOM 79 C LIG 1 15.162 -0.319 -2.394 0.00 0.00 -0.044 A ATOM 80 C LIG 1 16.078 0.191 -1.451 0.00 0.00 +0.004 A ATOM 81 C LIG 1 17.430 -0.173 -1.453 0.00 0.00 +0.000 A ATOM 82 C LIG 1 17.914 -1.057 -2.410 0.00 0.00 +0.000 A ATOM 83 C LIG 1 17.046 -1.571 -3.367 0.00 0.00 +0.000 A ATOM 84 C LIG 1 15.695 -1.204 -3.355 0.00 0.00 +0.004 A ENDBRANCH 77 79 ENDBRANCH 72 75 ENDBRANCH 59 71 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19