REMARK Name = BDB027224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.972 -1.283 -0.148 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.196 -1.621 -1.201 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.971 -1.048 -1.294 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.443 -0.124 -0.391 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.255 0.211 0.705 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.526 -0.383 0.820 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.832 -3.226 -0.004 0.00 0.00 +0.155 A ATOM 8 C LIG 1 5.710 -3.870 -0.531 0.00 0.00 +0.165 A ATOM 9 F LIG 1 5.814 -5.122 -1.003 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.466 -3.243 -0.580 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.295 -1.937 -0.093 0.00 0.00 +0.003 A ATOM 12 C LIG 1 5.432 -1.292 0.428 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.684 -1.926 0.475 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 9.160 -3.309 0.492 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.994 -3.948 -0.011 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -0.825 0.443 -0.533 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -1.912 -0.290 0.152 0.00 0.00 +0.129 C ATOM 18 C LIG 1 -3.135 -0.597 -0.755 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -3.613 0.684 -1.483 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -2.506 1.703 -1.774 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.116 1.085 -1.816 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -2.800 -1.645 -1.756 0.00 0.00 -0.322 NA ATOM 23 H LIG 1 -2.254 -1.253 -2.517 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -3.679 -1.964 -2.175 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -4.283 -1.164 0.129 0.00 0.00 +0.183 C BRANCH 25 26 ATOM 26 O LIG 1 -5.430 -1.444 -0.689 0.00 0.00 -0.369 OA BRANCH 26 27 ATOM 27 C LIG 1 -6.606 -1.775 0.069 0.00 0.00 +0.273 C BRANCH 27 28 ATOM 28 C LIG 1 -6.537 -3.052 0.907 0.00 0.00 +0.413 C ATOM 29 F LIG 1 -7.761 -3.354 1.403 0.00 0.00 -0.168 F ATOM 30 F LIG 1 -5.706 -2.906 1.964 0.00 0.00 -0.168 F ATOM 31 F LIG 1 -6.117 -4.111 0.184 0.00 0.00 -0.168 F ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 0.800 1.186 1.766 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 0.536 2.519 1.251 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -0.574 3.274 1.518 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -0.362 4.464 0.840 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -1.375 5.433 0.935 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -2.482 5.143 1.656 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -2.544 3.946 2.279 0.00 0.00 +0.225 A ATOM 39 N LIG 1 0.849 4.448 0.178 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -1.640 2.945 2.269 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 1.366 3.269 0.458 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.304 6.670 0.310 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -0.640 6.698 -0.456 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.216 7.082 0.165 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11