REMARK Name = BDB045193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.205 -2.115 1.174 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.817 -0.817 0.847 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.516 -0.418 1.004 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.480 -1.311 1.487 0.00 0.00 -0.047 A ATOM 5 C LIG 1 1.084 -2.610 1.822 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.246 -3.005 1.664 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.464 -2.638 1.077 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.514 -1.812 0.568 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.145 -0.984 1.685 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -4.171 2.378 1.733 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -5.108 1.371 1.206 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -5.133 -0.006 1.168 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -6.281 -0.426 0.534 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.907 0.692 0.215 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.241 1.829 0.595 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.181 0.871 -0.477 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -8.714 2.143 -0.737 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.935 2.284 -1.403 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -10.640 1.155 -1.815 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.125 -0.115 -1.564 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.904 -0.255 -0.899 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 2.917 -0.874 1.648 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 3.891 -1.613 0.707 0.00 0.00 +0.026 C ATOM 24 C LIG 1 3.689 -1.237 -0.776 0.00 0.00 +0.120 C ATOM 25 C LIG 1 4.556 0.009 -0.991 0.00 0.00 +0.123 C ATOM 26 N LIG 1 5.452 0.037 0.159 0.00 0.00 -0.299 N ATOM 27 C LIG 1 5.337 -1.163 0.967 0.00 0.00 +0.112 C BRANCH 26 28 ATOM 28 C LIG 1 6.665 0.670 0.060 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.835 1.584 -0.906 0.00 0.00 -0.210 NA ATOM 30 C LIG 1 8.030 2.226 -0.991 0.00 0.00 +0.149 A ATOM 31 C LIG 1 9.056 1.972 -0.103 0.00 0.00 +0.052 A ATOM 32 C LIG 1 8.795 1.026 0.854 0.00 0.00 +0.116 A ATOM 33 N LIG 1 7.624 0.374 0.950 0.00 0.00 -0.223 NA BRANCH 30 34 ATOM 34 C LIG 1 8.229 3.277 -2.067 0.00 0.00 +0.434 C ATOM 35 F LIG 1 7.345 3.197 -3.102 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.468 3.209 -2.640 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.126 4.548 -1.581 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 BRANCH 24 38 ATOM 38 C LIG 1 4.142 -2.340 -1.700 0.00 0.00 +0.310 C ATOM 39 O LIG 1 4.700 -3.380 -1.395 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 3.836 -2.086 -2.989 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 4.157 -2.876 -3.472 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11