REMARK Name = BDB004392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.769 -2.655 -2.082 0.00 0.00 +0.130 A ATOM 2 C LIG 1 1.179 -1.787 -1.060 0.00 0.00 +0.072 A ATOM 3 C LIG 1 2.441 -1.936 -0.480 0.00 0.00 +0.072 A ATOM 4 C LIG 1 3.282 -2.951 -0.954 0.00 0.00 +0.145 A ATOM 5 F LIG 1 4.500 -3.106 -0.409 0.00 0.00 -0.204 F ATOM 6 C LIG 1 2.891 -3.806 -1.979 0.00 0.00 +0.044 A ATOM 7 C LIG 1 1.629 -3.653 -2.549 0.00 0.00 +0.049 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.943 -1.120 0.557 0.00 0.00 -0.283 N ATOM 9 H LIG 1 3.901 -1.321 0.831 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.305 -0.074 1.198 0.00 0.00 +0.222 C ATOM 11 O LIG 1 1.151 0.297 1.001 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 3.161 0.590 2.268 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 4.481 1.119 1.754 0.00 0.00 -0.038 A ATOM 14 C LIG 1 5.693 0.664 2.293 0.00 0.00 +0.016 A ATOM 15 C LIG 1 6.923 1.147 1.815 0.00 0.00 +0.055 A ATOM 16 C LIG 1 6.924 2.112 0.798 0.00 0.00 +0.012 A ATOM 17 C LIG 1 5.723 2.577 0.263 0.00 0.00 +0.001 A ATOM 18 C LIG 1 4.508 2.086 0.739 0.00 0.00 +0.004 A BRANCH 15 19 ATOM 19 C LIG 1 8.220 0.665 2.417 0.00 0.00 +0.417 C ATOM 20 F LIG 1 8.165 -0.638 2.816 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.576 1.378 3.521 0.00 0.00 -0.166 F ATOM 22 F LIG 1 9.276 0.745 1.560 0.00 0.00 -0.166 F ENDBRANCH 15 19 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 O LIG 1 -0.444 -2.562 -2.733 0.00 0.00 -0.455 OA BRANCH 23 32 ATOM 24 C LIG 1 -2.143 -0.897 -2.452 0.00 0.00 +0.110 A ATOM 25 C LIG 1 -3.261 -0.428 -1.737 0.00 0.00 +0.062 A ATOM 26 C LIG 1 -3.757 -1.126 -0.630 0.00 0.00 +0.082 A ATOM 27 N LIG 1 -4.861 -0.562 -0.015 0.00 0.00 -0.225 NA ATOM 28 C LIG 1 -5.199 0.542 -0.633 0.00 0.00 +0.165 A ATOM 29 C LIG 1 -3.125 -2.323 -0.232 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -2.014 -2.796 -0.934 0.00 0.00 +0.050 A ATOM 31 S LIG 1 -4.247 0.971 -1.971 0.00 0.00 -0.051 S ATOM 32 C LIG 1 -1.518 -2.076 -2.020 0.00 0.00 +0.147 A BRANCH 28 33 ATOM 33 N LIG 1 -6.266 1.284 -0.198 0.00 0.00 -0.264 N ATOM 34 H LIG 1 -6.715 0.890 0.614 0.00 0.00 +0.157 HD ATOM 35 C LIG 1 -6.747 2.448 -0.741 0.00 0.00 +0.222 C ATOM 36 O LIG 1 -6.321 3.041 -1.720 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 -7.931 3.041 -0.039 0.00 0.00 +0.075 C ATOM 38 C LIG 1 -8.104 2.986 1.462 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -9.025 2.197 0.574 0.00 0.00 +0.013 C ENDBRANCH 35 37 ENDBRANCH 28 33 BRANCH 24 41 ATOM 40 N LIG 1 -1.290 0.431 -4.504 0.00 0.00 -0.191 NA ATOM 41 C LIG 1 -1.674 -0.160 -3.582 0.00 0.00 +0.104 C ENDBRANCH 24 41 ENDBRANCH 23 32 ENDBRANCH 1 23 TORSDOF 9