REMARK Name = BDB028074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.017 0.653 -1.524 0.00 0.00 +0.056 A ATOM 2 N LIG 1 2.544 -0.591 -1.847 0.00 0.00 -0.255 NA ATOM 3 C LIG 1 1.312 -0.993 -1.435 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.538 -0.120 -0.706 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.826 -0.290 -0.142 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.081 0.993 0.513 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.007 1.858 0.366 0.00 0.00 +0.252 C ATOM 8 O LIG 1 0.181 3.001 0.747 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.026 1.138 -0.403 0.00 0.00 +0.045 A ATOM 10 C LIG 1 2.272 1.567 -0.797 0.00 0.00 +0.038 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.305 1.274 1.177 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.322 0.306 1.235 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.591 0.535 1.822 0.00 0.00 -0.035 A ATOM 14 C LIG 1 -4.789 1.800 2.399 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.789 2.770 2.384 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.560 2.509 1.773 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.746 -0.581 1.766 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.374 -2.048 2.117 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.531 -2.165 2.986 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.661 -0.724 3.012 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.571 -0.446 0.468 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -5.718 -0.546 -0.755 0.00 0.00 +0.138 A ATOM 23 N LIG 1 -5.438 0.477 -1.625 0.00 0.00 -0.260 N ATOM 24 C LIG 1 -4.575 -0.029 -2.546 0.00 0.00 +0.229 A ATOM 25 N LIG 1 -4.314 -1.282 -2.258 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -5.040 -1.611 -1.139 0.00 0.00 -0.134 NA BRANCH 23 27 ATOM 27 C LIG 1 -5.872 1.850 -1.552 0.00 0.00 +0.450 C ATOM 28 F LIG 1 -7.221 1.931 -1.419 0.00 0.00 -0.185 F ATOM 29 F LIG 1 -5.554 2.533 -2.683 0.00 0.00 -0.185 F ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.830 -2.372 -1.808 0.00 0.00 +0.038 C ATOM 31 C LIG 1 0.670 -3.434 -0.744 0.00 0.00 +0.010 C ATOM 32 C LIG 1 1.780 -3.546 -1.744 0.00 0.00 +0.010 C ENDBRANCH 3 30 BRANCH 1 33 ATOM 33 C LIG 1 4.422 1.005 -1.989 0.00 0.00 +0.139 C BRANCH 33 41 ATOM 34 C LIG 1 5.766 -0.929 1.835 0.00 0.00 +0.015 C ATOM 35 C LIG 1 6.535 0.137 1.054 0.00 0.00 +0.069 C ATOM 36 C LIG 1 7.664 -0.497 0.237 0.00 0.00 +0.254 C ATOM 37 F LIG 1 8.768 -0.612 1.023 0.00 0.00 -0.205 F ATOM 38 F LIG 1 7.351 -1.762 -0.147 0.00 0.00 -0.205 F ATOM 39 C LIG 1 8.005 0.314 -0.992 0.00 0.00 +0.091 C ATOM 40 C LIG 1 6.777 0.440 -1.894 0.00 0.00 +0.090 C ATOM 41 N LIG 1 5.498 0.417 -1.168 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 5.609 0.989 0.169 0.00 0.00 +0.093 C ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 8