REMARK Name = BDB037604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 -0.998 -1.515 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.730 -1.265 -1.226 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.055 -0.750 -1.679 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -4.001 -0.626 -0.471 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -4.022 -1.929 0.364 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.819 -2.665 0.505 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -5.030 -2.206 1.025 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.708 -2.266 -0.264 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.395 -2.731 -0.254 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.433 -1.807 -0.798 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.904 0.451 -2.592 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -3.159 0.292 -3.971 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.060 1.370 -4.854 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.707 2.620 -4.369 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.609 3.654 -5.216 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.448 2.810 -3.018 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.548 1.731 -2.134 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 0.150 -4.002 0.061 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.482 -4.094 0.487 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.042 -5.343 0.763 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.285 -6.500 0.588 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.025 -6.415 0.120 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.590 -5.168 -0.154 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.684 0.441 0.486 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -2.854 0.340 1.058 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.529 1.514 0.670 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -5.511 1.735 -0.029 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.155 2.465 1.749 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.417 3.828 1.553 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -4.080 4.769 2.542 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -3.497 4.316 3.738 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -3.251 2.956 3.940 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.580 2.029 2.949 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -4.370 6.235 2.323 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -4.040 6.660 1.071 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.687 6.532 2.487 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.692 7.051 3.181 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -2.774 -3.587 1.646 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -3.624 -4.841 1.464 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 0.254 0.003 -2.461 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 2.497 0.743 -1.800 0.00 0.00 +0.241 C ATOM 42 N LIG 1 1.695 -0.152 -2.463 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.013 -1.112 -2.480 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.123 1.829 -1.376 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.553 -0.364 -2.546 0.00 0.00 +0.019 C ATOM 46 C LIG 1 3.886 0.252 -1.550 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 4.395 0.552 -0.157 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 5.780 0.096 0.109 0.00 0.00 -0.292 NA ATOM 49 C LIG 1 6.753 1.123 -0.357 0.00 0.00 +0.121 C ATOM 50 C LIG 1 6.901 1.618 1.070 0.00 0.00 +0.097 C ATOM 51 O LIG 1 6.502 2.941 1.461 0.00 0.00 -0.371 OA ATOM 52 C LIG 1 7.867 3.229 1.867 0.00 0.00 +0.163 C ATOM 53 C LIG 1 8.308 1.787 1.589 0.00 0.00 +0.065 C ATOM 54 C LIG 1 6.140 0.386 1.523 0.00 0.00 +0.121 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11