REMARK Name = BDB027319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.882 -0.187 -1.018 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.023 -0.560 0.030 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.641 -1.124 1.147 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.969 -1.358 1.287 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.781 -1.010 0.263 0.00 0.00 +0.074 A ATOM 6 C LIG 1 2.265 -0.435 -0.897 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.214 -1.293 0.465 0.00 0.00 +0.036 A ATOM 8 C LIG 1 5.232 -0.487 -0.066 0.00 0.00 +0.136 A ATOM 9 F LIG 1 4.929 0.606 -0.784 0.00 0.00 -0.205 F ATOM 10 C LIG 1 6.590 -0.764 0.134 0.00 0.00 +0.084 A ATOM 11 C LIG 1 6.970 -1.869 0.889 0.00 0.00 +0.130 A ATOM 12 C LIG 1 5.979 -2.691 1.426 0.00 0.00 +0.046 A ATOM 13 C LIG 1 4.624 -2.405 1.223 0.00 0.00 +0.016 A BRANCH 11 14 ATOM 14 O LIG 1 8.249 -2.262 1.160 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 9.279 -1.329 0.876 0.00 0.00 +0.541 C ATOM 16 F LIG 1 9.426 -1.222 -0.467 0.00 0.00 -0.166 F ATOM 17 F LIG 1 10.438 -1.847 1.354 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 -1.343 -0.353 -0.044 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.050 0.365 1.025 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -3.154 -0.489 1.749 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -2.975 -1.984 1.398 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -2.906 -2.271 -0.101 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.143 -1.220 -0.907 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -2.989 -0.376 3.228 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -2.882 0.607 3.490 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -2.107 -0.816 3.502 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -4.575 0.070 1.398 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -5.737 -0.709 2.031 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -5.903 -1.912 1.425 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -6.889 -0.018 1.784 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -4.769 0.173 -0.024 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -5.724 0.317 -0.170 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 0.384 0.518 -2.261 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -2.807 4.160 -2.313 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -1.627 3.487 -1.954 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -0.570 3.834 -1.135 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 0.245 2.801 -1.189 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.250 1.795 -1.978 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -1.442 2.225 -2.494 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -2.264 1.573 -3.335 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -3.366 2.306 -3.590 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -3.685 3.536 -3.130 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -3.127 5.432 -1.854 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -4.121 5.612 -1.890 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -2.622 5.696 -1.016 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 11