REMARK Name = BDB020745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.559 -0.421 0.173 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.723 -1.019 -0.227 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.750 -2.527 -0.241 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.769 -0.187 -0.507 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.560 1.219 -0.375 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.334 1.789 -0.010 0.00 0.00 +0.055 A ATOM 7 C LIG 1 0.452 3.170 -0.025 0.00 0.00 +0.009 A ATOM 8 C LIG 1 1.797 3.465 -0.345 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.444 2.269 -0.551 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.738 0.905 0.290 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.623 4.093 0.281 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.816 4.089 -0.434 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -2.859 4.922 -0.194 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.707 5.813 0.800 0.00 0.00 +0.116 A ATOM 15 C LIG 1 -1.545 5.913 1.555 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -0.489 5.040 1.293 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -3.772 6.681 1.025 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -4.521 6.401 0.397 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -4.065 6.667 1.995 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 -2.426 -1.603 -0.716 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -2.027 -1.345 -1.607 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -1.782 -1.229 0.439 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -2.153 -1.487 1.574 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 -3.656 -2.368 -0.694 0.00 0.00 +0.145 C BRANCH 24 31 ATOM 25 C LIG 1 -8.366 0.692 0.910 0.00 0.00 +0.063 C ATOM 26 C LIG 1 -7.212 -0.163 0.472 0.00 0.00 +0.017 A ATOM 27 N LIG 1 -6.291 0.396 -0.382 0.00 0.00 -0.362 N ATOM 28 H LIG 1 -6.398 1.380 -0.615 0.00 0.00 +0.165 HD ATOM 29 C LIG 1 -5.137 -0.246 -0.798 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -4.260 0.560 -1.720 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -4.864 -1.517 -0.416 0.00 0.00 +0.035 A ATOM 32 C LIG 1 -5.911 -2.212 0.411 0.00 0.00 +0.187 A ATOM 33 O LIG 1 -5.843 -3.410 0.676 0.00 0.00 -0.287 OA ATOM 34 C LIG 1 -7.076 -1.429 0.890 0.00 0.00 +0.072 A ENDBRANCH 24 31 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 3.146 -0.701 -0.971 0.00 0.00 +0.101 C ATOM 36 C LIG 1 3.327 -0.338 -2.462 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 4.263 -0.261 -0.097 0.00 0.00 -0.292 NA ATOM 38 C LIG 1 4.143 -0.811 1.280 0.00 0.00 +0.100 C ATOM 39 C LIG 1 4.846 -2.175 1.542 0.00 0.00 +0.100 C ATOM 40 N LIG 1 5.096 -2.934 0.309 0.00 0.00 -0.292 NA ATOM 41 C LIG 1 5.915 -2.145 -0.628 0.00 0.00 +0.100 C ATOM 42 C LIG 1 5.601 -0.623 -0.608 0.00 0.00 +0.100 C BRANCH 40 43 ATOM 43 C LIG 1 5.627 -4.297 0.549 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 6.902 -4.525 1.387 0.00 0.00 +0.402 C ATOM 45 F LIG 1 7.199 -5.846 1.438 0.00 0.00 -0.169 F ATOM 46 F LIG 1 6.750 -4.098 2.660 0.00 0.00 -0.169 F ATOM 47 F LIG 1 7.974 -3.893 0.862 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 9