REMARK Name = BDB038343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.755 1.783 -0.915 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.452 1.875 -0.592 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.777 0.745 -0.273 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.395 -0.498 -0.269 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.736 -0.594 -0.641 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.416 0.568 -0.989 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.417 0.901 0.056 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.510 -0.092 0.337 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.395 -1.304 0.364 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.781 0.591 0.613 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.004 0.041 0.949 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.083 0.913 1.161 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.889 2.309 1.026 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.636 2.854 0.681 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.587 1.963 0.478 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.164 2.232 0.100 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.433 4.338 0.531 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.554 5.070 0.779 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.032 4.681 -0.723 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.478 4.818 1.373 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.445 0.357 1.528 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.019 -0.487 0.472 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 7.187 -1.228 0.950 0.00 0.00 +0.088 C ATOM 24 C LIG 1 7.559 -2.332 -0.062 0.00 0.00 +0.000 C ATOM 25 C LIG 1 8.962 -2.862 0.236 0.00 0.00 +0.009 C ATOM 26 C LIG 1 7.439 -1.856 -1.521 0.00 0.00 +0.006 C ATOM 27 C LIG 1 7.441 -0.336 -1.608 0.00 0.00 +0.016 C ATOM 28 C LIG 1 6.327 0.279 -0.749 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.424 -1.887 -0.652 0.00 0.00 +0.079 A ATOM 30 N LIG 1 -4.024 -2.963 -1.418 0.00 0.00 -0.266 N ATOM 31 C LIG 1 -2.921 -3.023 -2.352 0.00 0.00 +0.173 C ATOM 32 N LIG 1 -4.797 -4.057 -1.262 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -5.722 -3.667 -0.387 0.00 0.00 +0.146 A ATOM 34 C LIG 1 -5.553 -2.332 0.025 0.00 0.00 +0.064 A BRANCH 34 35 ATOM 35 C LIG 1 -6.417 -1.503 1.031 0.00 0.00 +0.167 A ATOM 36 N LIG 1 -7.526 -1.901 1.733 0.00 0.00 -0.316 N ATOM 37 C LIG 1 -8.166 -3.186 1.746 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -7.934 -0.819 2.455 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -7.133 0.192 2.225 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.176 -0.241 1.340 0.00 0.00 -0.129 NA ENDBRANCH 34 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -4.398 2.995 -1.193 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -3.676 3.696 -1.037 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -6.082 4.642 -0.581 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.563 3.232 -0.339 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8