REMARK Name = BDB058825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.980 -0.329 -0.528 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.310 -1.357 0.377 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.331 -1.827 1.255 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.045 -1.278 1.232 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.288 -0.262 0.336 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -0.682 0.209 -0.546 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.958 1.063 -1.183 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -2.959 0.210 -1.486 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -4.825 1.443 -2.323 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -4.585 1.275 -3.506 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -5.972 2.022 -1.931 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -6.442 2.193 -2.773 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -4.269 1.614 0.188 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 -2.499 3.455 0.227 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -3.977 3.112 0.343 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 -3.597 -1.823 0.318 0.00 0.00 -0.487 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.988 -2.824 1.254 0.00 0.00 +0.264 C BRANCH 17 18 ATOM 18 C LIG 1 -5.449 -3.154 1.049 0.00 0.00 -0.008 A ATOM 19 C LIG 1 -5.979 -3.311 -0.241 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -7.318 -3.648 -0.409 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.813 -3.789 -1.647 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.151 -3.844 0.685 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -7.636 -3.702 1.972 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -6.292 -3.363 2.154 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 25 ATOM 25 O LIG 1 1.579 0.176 0.427 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 1.984 1.205 -0.474 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 3.441 1.505 -0.219 0.00 0.00 -0.010 A ATOM 28 C LIG 1 4.424 0.555 -0.526 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.798 0.807 -0.296 0.00 0.00 +0.042 A ATOM 30 C LIG 1 6.182 2.042 0.258 0.00 0.00 +0.075 A ATOM 31 N LIG 1 7.463 2.358 0.508 0.00 0.00 -0.242 NA ATOM 32 C LIG 1 8.438 1.456 0.210 0.00 0.00 +0.148 A ATOM 33 C LIG 1 8.146 0.207 -0.333 0.00 0.00 +0.078 A ATOM 34 C LIG 1 5.199 2.973 0.563 0.00 0.00 +0.029 A ATOM 35 C LIG 1 6.818 -0.123 -0.592 0.00 0.00 +0.131 A ATOM 36 C LIG 1 3.842 2.721 0.333 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 9.889 1.800 0.515 0.00 0.00 +0.434 C ATOM 38 F LIG 1 10.137 3.133 0.652 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.744 1.368 -0.462 0.00 0.00 -0.164 F ATOM 40 F LIG 1 10.333 1.213 1.664 0.00 0.00 -0.164 F ENDBRANCH 32 37 BRANCH 35 41 ATOM 41 O LIG 1 6.412 -1.321 -1.129 0.00 0.00 -0.494 OA ATOM 42 C LIG 1 7.410 -2.286 -1.438 0.00 0.00 +0.277 C ENDBRANCH 35 41 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 13