REMARK Name = BDB040172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.379 -2.879 0.080 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -1.099 -2.315 -0.084 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.738 -1.136 0.565 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.597 -0.478 1.373 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.835 -0.964 1.542 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.237 -2.144 0.923 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.543 -0.568 0.434 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.604 -1.011 -0.340 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.697 -1.953 -1.103 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.723 -0.094 -0.075 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.008 -0.127 -0.584 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.918 0.853 -0.156 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.493 1.815 0.794 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.178 1.844 1.298 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.305 0.861 0.846 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.876 0.615 1.210 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.737 2.881 2.295 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.455 2.345 3.513 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.659 3.857 2.517 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.602 3.523 1.902 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.346 0.810 -0.674 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.987 2.127 -0.643 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.454 2.757 -1.242 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.422 2.082 -0.984 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.003 3.481 -0.620 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.317 2.944 0.790 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.246 1.520 0.207 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.729 1.611 -2.390 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -2.877 -4.297 -0.612 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -4.279 -4.220 -1.316 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.736 -5.460 -0.534 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.532 -5.303 0.406 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -1.750 -4.907 -1.489 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -2.102 -5.305 -4.567 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -2.223 -6.321 -3.557 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -2.061 -6.182 -2.201 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -2.186 -7.371 -1.644 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -2.466 -8.284 -2.632 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -2.481 -7.640 -3.775 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.736 -0.332 2.410 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -4.648 -0.258 1.974 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.283 0.909 3.038 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 -3.364 2.127 2.112 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 C LIG 1 -4.811 2.569 1.860 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 N LIG 1 -4.877 3.750 0.987 0.00 0.00 -0.298 NA ATOM 46 C LIG 1 -4.529 5.013 1.677 0.00 0.00 +0.112 C ATOM 47 C LIG 1 -5.750 5.872 2.050 0.00 0.00 +0.175 C ATOM 48 O LIG 1 -6.564 6.229 0.925 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 -6.487 5.282 -0.148 0.00 0.00 +0.175 C ATOM 50 C LIG 1 -6.209 3.857 0.350 0.00 0.00 +0.112 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 13