REMARK Name = BDB000889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.385 0.263 -2.375 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.490 0.433 -1.528 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.282 0.768 -0.184 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.009 0.928 0.348 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.102 0.731 -0.481 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.358 0.895 0.142 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.471 1.264 1.432 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.336 1.431 2.113 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.099 1.269 1.635 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.901 0.408 -1.849 0.00 0.00 +0.062 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 3.541 0.663 -0.618 0.00 0.00 -0.284 N ATOM 12 H LIG 1 3.465 -0.232 -1.091 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 4.771 1.140 -0.293 0.00 0.00 +0.120 A ATOM 14 N LIG 1 5.910 0.578 -0.807 0.00 0.00 -0.264 N ATOM 15 H LIG 1 5.984 -0.210 -1.438 0.00 0.00 +0.190 HD ATOM 16 N LIG 1 7.048 1.170 -0.396 0.00 0.00 -0.177 NA ATOM 17 C LIG 1 6.617 2.164 0.396 0.00 0.00 +0.073 A ATOM 18 C LIG 1 5.206 2.188 0.482 0.00 0.00 +0.068 A BRANCH 17 19 ATOM 19 C LIG 1 7.592 3.075 1.058 0.00 0.00 +0.153 C BRANCH 19 20 ATOM 20 C LIG 1 8.307 2.418 2.228 0.00 0.00 +0.223 C ATOM 21 N LIG 1 8.832 1.174 1.935 0.00 0.00 -0.283 N ATOM 22 H LIG 1 8.610 0.803 1.006 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 8.437 3.017 3.295 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 9.592 0.327 2.767 0.00 0.00 +0.072 A ATOM 25 C LIG 1 9.994 -0.903 2.234 0.00 0.00 +0.179 A ATOM 26 F LIG 1 9.656 -1.224 0.973 0.00 0.00 -0.201 F ATOM 27 C LIG 1 10.752 -1.792 2.988 0.00 0.00 +0.160 A ATOM 28 F LIG 1 11.144 -2.960 2.458 0.00 0.00 -0.202 F ATOM 29 C LIG 1 11.121 -1.479 4.290 0.00 0.00 +0.041 A ATOM 30 C LIG 1 10.713 -0.265 4.841 0.00 0.00 +0.005 A ATOM 31 C LIG 1 9.951 0.634 4.083 0.00 0.00 +0.026 A ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 11 13 ENDBRANCH 6 11 BRANCH 1 33 ATOM 32 C LIG 1 0.416 -0.083 -4.601 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -0.662 -0.051 -3.682 0.00 0.00 -0.491 OA ENDBRANCH 1 33 BRANCH 2 34 ATOM 34 O LIG 1 -2.725 0.271 -2.106 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.870 0.309 -1.247 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -5.101 0.038 -2.102 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -6.447 0.211 -1.384 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -6.987 -1.014 -0.778 0.00 0.00 -0.300 NA BRANCH 38 39 ATOM 39 C LIG 1 -8.449 -0.953 -0.597 0.00 0.00 +0.087 C BRANCH 39 40 ATOM 40 C LIG 1 -9.113 -2.299 -0.971 0.00 0.00 -0.003 C ATOM 41 C LIG 1 -8.900 -2.639 -2.451 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -10.611 -2.252 -0.661 0.00 0.00 +0.008 C ENDBRANCH 39 40 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 C LIG 1 -6.292 -1.479 0.438 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 C LIG 1 -6.223 -0.523 1.643 0.00 0.00 +0.171 C BRANCH 44 45 ATOM 45 O LIG 1 -5.226 0.478 1.465 0.00 0.00 -0.394 OA ATOM 46 H LIG 1 -5.239 1.029 2.267 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 16