REMARK Name = BDB004202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.088 -0.151 -0.183 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.487 -1.215 0.774 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.926 -0.903 1.186 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.785 -0.873 0.000 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -2.213 -0.364 -1.252 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.029 0.558 -0.969 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.170 -0.984 0.132 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -4.862 -0.805 1.344 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -4.206 -0.467 2.467 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -6.252 -0.932 1.444 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -7.029 -1.252 0.325 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -6.361 -1.449 -0.889 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.966 -1.321 -0.976 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -8.548 -1.359 0.468 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -9.329 -0.055 0.160 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -9.474 0.097 -1.357 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -10.223 -0.976 -1.942 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -9.919 -2.231 -1.490 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -10.470 -3.282 -2.226 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.226 -4.595 -1.840 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -9.446 -4.875 -0.725 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.905 -3.827 0.019 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -9.140 -2.492 -0.354 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -8.817 1.177 0.887 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -9.309 1.467 2.171 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.848 2.578 2.880 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.884 3.411 2.320 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.381 3.135 1.051 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.844 2.026 0.338 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -10.741 -5.650 -2.536 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -11.265 -5.304 -3.277 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 0.961 0.861 0.597 0.00 0.00 +0.088 C BRANCH 32 43 ATOM 33 N LIG 1 10.012 -0.024 0.626 0.00 0.00 -0.281 N ATOM 34 C LIG 1 9.756 0.879 1.645 0.00 0.00 +0.248 C ATOM 35 O LIG 1 10.526 1.287 2.494 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 8.364 1.311 1.490 0.00 0.00 +0.045 A ATOM 37 C LIG 1 7.638 2.198 2.252 0.00 0.00 +0.015 A ATOM 38 C LIG 1 6.321 2.464 1.855 0.00 0.00 +0.027 A ATOM 39 C LIG 1 5.734 1.847 0.722 0.00 0.00 +0.073 A ATOM 40 N LIG 1 4.411 2.126 0.321 0.00 0.00 -0.318 N ATOM 41 C LIG 1 3.880 1.083 -0.590 0.00 0.00 +0.125 C ATOM 42 C LIG 1 2.526 1.521 -1.204 0.00 0.00 +0.110 C ATOM 43 N LIG 1 1.499 1.954 -0.229 0.00 0.00 -0.299 NA ATOM 44 C LIG 1 2.099 3.013 0.618 0.00 0.00 +0.103 C ATOM 45 C LIG 1 4.904 0.840 -1.702 0.00 0.00 +0.252 C ATOM 46 O LIG 1 6.129 0.314 -1.179 0.00 0.00 -0.488 OA ATOM 47 C LIG 1 3.441 2.647 1.300 0.00 0.00 +0.121 C ATOM 48 C LIG 1 6.547 0.966 -0.044 0.00 0.00 +0.147 A ATOM 49 C LIG 1 7.845 0.700 0.356 0.00 0.00 +0.025 A ATOM 50 C LIG 1 8.874 -0.174 -0.277 0.00 0.00 +0.148 C BRANCH 33 57 ATOM 51 O LIG 1 14.450 -1.686 -2.163 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 13.572 -1.330 -1.383 0.00 0.00 +0.219 C ATOM 53 N LIG 1 12.593 -2.200 -0.975 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.622 -3.117 -1.401 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 11.423 -1.892 -0.317 0.00 0.00 +0.240 C ATOM 56 O LIG 1 10.529 -2.732 -0.236 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 11.360 -0.494 0.319 0.00 0.00 +0.163 C ATOM 58 C LIG 1 12.093 0.511 -0.572 0.00 0.00 +0.041 C ATOM 59 C LIG 1 13.526 0.058 -0.794 0.00 0.00 +0.098 C ENDBRANCH 33 57 ENDBRANCH 32 43 ENDBRANCH 1 32 TORSDOF 7