REMARK Name = BDB017500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.006 -2.630 -0.701 0.00 0.00 +0.200 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.011 -0.439 -0.232 0.00 0.00 -0.284 N ATOM 3 H LIG 1 0.223 -0.135 -0.800 0.00 0.00 +0.155 HD ATOM 4 C LIG 1 1.075 -1.794 0.025 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.962 -2.357 0.664 0.00 0.00 -0.274 OA BRANCH 2 13 ATOM 6 C LIG 1 7.042 3.183 1.984 0.00 0.00 +0.240 C ATOM 7 N LIG 1 5.913 2.650 1.399 0.00 0.00 -0.280 N ATOM 8 C LIG 1 5.593 1.227 1.150 0.00 0.00 +0.193 C ATOM 9 C LIG 1 4.139 1.293 0.756 0.00 0.00 -0.012 A ATOM 10 C LIG 1 3.777 2.622 0.503 0.00 0.00 -0.025 A ATOM 11 C LIG 1 2.522 2.936 0.016 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.622 1.889 -0.209 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.971 0.547 0.070 0.00 0.00 +0.034 A ATOM 14 C LIG 1 3.242 0.250 0.566 0.00 0.00 +0.029 A ATOM 15 C LIG 1 4.928 3.536 0.786 0.00 0.00 +0.144 C ATOM 16 O LIG 1 7.229 4.407 1.980 0.00 0.00 -0.273 OA BRANCH 8 17 ATOM 17 C LIG 1 6.407 0.648 -0.041 0.00 0.00 +0.242 C ATOM 18 N LIG 1 6.539 -0.732 0.039 0.00 0.00 -0.279 N ATOM 19 H LIG 1 6.441 -1.154 0.959 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 6.836 1.369 -0.938 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 7.108 -1.596 -0.929 0.00 0.00 +0.105 A ATOM 22 C LIG 1 7.270 -1.321 -2.288 0.00 0.00 +0.147 A ATOM 23 F LIG 1 6.819 -0.189 -2.843 0.00 0.00 -0.203 F ATOM 24 C LIG 1 7.854 -2.255 -3.151 0.00 0.00 +0.040 A ATOM 25 C LIG 1 8.272 -3.493 -2.668 0.00 0.00 +0.006 A ATOM 26 C LIG 1 8.090 -3.801 -1.323 0.00 0.00 +0.040 A ATOM 27 C LIG 1 7.510 -2.858 -0.476 0.00 0.00 +0.147 A ATOM 28 F LIG 1 7.328 -3.184 0.814 0.00 0.00 -0.203 F ENDBRANCH 18 21 ENDBRANCH 8 17 BRANCH 6 29 ATOM 29 C LIG 1 8.084 2.224 2.599 0.00 0.00 +0.188 C BRANCH 29 31 ATOM 30 C LIG 1 9.801 1.421 0.990 0.00 0.00 +0.230 C ATOM 31 N LIG 1 9.317 2.390 1.832 0.00 0.00 -0.301 N ATOM 32 H LIG 1 9.686 3.335 1.825 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 9.366 0.267 1.029 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 10.997 1.835 0.090 0.00 0.00 +0.137 C ATOM 35 C LIG 1 10.875 3.255 -0.471 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 10.264 0.892 -2.074 0.00 0.00 +0.101 C ATOM 37 N LIG 1 11.216 0.804 -0.964 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 11.067 -0.102 -0.505 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 39 ATOM 39 C LIG 1 8.286 2.569 4.094 0.00 0.00 +0.144 C ATOM 40 C LIG 1 8.961 1.402 4.820 0.00 0.00 +0.040 C BRANCH 39 41 ATOM 41 O LIG 1 9.124 3.731 4.222 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 8.884 4.468 5.416 0.00 0.00 +0.194 C ENDBRANCH 39 41 ENDBRANCH 29 39 ENDBRANCH 6 29 ENDBRANCH 2 13 ENDBRANCH 1 4 BRANCH 1 43 ATOM 43 N LIG 1 -1.379 -2.160 -0.692 0.00 0.00 -0.306 N ATOM 44 H LIG 1 -2.062 -2.873 -0.447 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -1.808 -1.180 -1.564 0.00 0.00 +0.225 C ATOM 46 O LIG 1 -1.024 -0.346 -2.011 0.00 0.00 -0.275 OA BRANCH 45 47 ATOM 47 C LIG 1 -3.317 -1.146 -1.871 0.00 0.00 +0.087 C ATOM 48 C LIG 1 -3.857 -2.527 -2.162 0.00 0.00 -0.010 A ATOM 49 C LIG 1 -4.747 -2.949 -1.172 0.00 0.00 +0.041 A ATOM 50 C LIG 1 -5.332 -4.205 -1.240 0.00 0.00 +0.027 A ATOM 51 C LIG 1 -5.017 -5.051 -2.322 0.00 0.00 -0.041 A ATOM 52 C LIG 1 -4.104 -4.616 -3.303 0.00 0.00 +0.004 A ATOM 53 N LIG 1 -4.909 -1.942 -0.194 0.00 0.00 -0.269 N ATOM 54 C LIG 1 -5.739 -2.022 0.916 0.00 0.00 +0.234 C ATOM 55 O LIG 1 -6.325 -3.058 1.253 0.00 0.00 -0.274 OA ATOM 56 C LIG 1 -3.523 -3.351 -3.229 0.00 0.00 +0.007 A ATOM 57 C LIG 1 -4.114 -0.766 -0.605 0.00 0.00 +0.134 C ATOM 58 C LIG 1 -3.617 -0.167 -3.014 0.00 0.00 +0.027 C BRANCH 51 59 ATOM 59 C LIG 1 -5.646 -6.427 -2.414 0.00 0.00 +0.070 C BRANCH 59 60 ATOM 60 C LIG 1 -6.430 -6.654 -3.687 0.00 0.00 -0.043 A ATOM 61 C LIG 1 -5.981 -7.577 -4.646 0.00 0.00 +0.007 A ATOM 62 C LIG 1 -6.693 -7.766 -5.830 0.00 0.00 +0.038 A ATOM 63 C LIG 1 -7.860 -7.044 -6.053 0.00 0.00 +0.123 A ATOM 64 F LIG 1 -8.541 -7.226 -7.193 0.00 0.00 -0.205 F ATOM 65 C LIG 1 -8.329 -6.134 -5.114 0.00 0.00 +0.038 A ATOM 66 C LIG 1 -7.613 -5.935 -3.930 0.00 0.00 +0.007 A ENDBRANCH 59 60 ENDBRANCH 51 59 BRANCH 54 67 ATOM 67 C LIG 1 -5.936 -0.730 1.747 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 N LIG 1 -7.190 -0.050 1.374 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 -7.179 1.405 1.694 0.00 0.00 +0.085 C ATOM 70 C LIG 1 -8.520 1.931 2.290 0.00 0.00 +0.101 C ATOM 71 N LIG 1 -8.961 1.207 3.488 0.00 0.00 -0.311 NA ATOM 72 H LIG 1 -8.365 1.472 4.272 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 -8.928 -0.256 3.291 0.00 0.00 +0.065 C ATOM 74 C LIG 1 -8.154 -0.887 4.449 0.00 0.00 +0.025 C ATOM 75 C LIG 1 -8.399 -0.719 1.901 0.00 0.00 +0.103 C BRANCH 69 76 ATOM 76 C LIG 1 -6.869 2.185 0.378 0.00 0.00 +0.105 C BRANCH 76 77 ATOM 77 N LIG 1 -6.624 3.624 0.587 0.00 0.00 -0.294 NA ATOM 78 C LIG 1 -5.193 4.018 0.540 0.00 0.00 +0.079 C ATOM 79 C LIG 1 -4.356 3.348 1.632 0.00 0.00 +0.026 C ATOM 80 C LIG 1 -5.060 5.557 0.683 0.00 0.00 +0.178 C ATOM 81 O LIG 1 -5.819 6.329 -0.255 0.00 0.00 -0.377 OA ATOM 82 C LIG 1 -6.640 5.530 -1.101 0.00 0.00 +0.175 C ATOM 83 C LIG 1 -7.435 4.473 -0.318 0.00 0.00 +0.113 C ENDBRANCH 76 77 ENDBRANCH 69 76 ENDBRANCH 67 68 ENDBRANCH 54 67 ENDBRANCH 45 47 ENDBRANCH 1 43 TORSDOF 18