REMARK Name = BDB010075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.073 -2.389 0.972 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.189 -1.322 1.024 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.013 -1.733 0.484 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.196 -3.068 0.188 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.737 -3.883 -0.323 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.911 -3.265 -0.504 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.199 -1.967 -0.252 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.252 -1.147 0.237 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.468 -3.457 0.487 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.713 -0.474 0.909 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.710 -1.444 1.460 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.396 -1.458 0.969 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.455 -2.376 1.454 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.858 -3.321 2.405 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.167 -3.326 2.889 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.088 -2.390 2.420 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.050 -4.082 -1.055 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.186 -3.695 -1.278 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.719 -5.369 -1.309 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 3.544 -5.765 -1.656 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.516 0.192 0.475 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.703 0.777 0.319 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.744 0.842 0.000 0.00 0.00 +0.072 C ATOM 24 C LIG 1 2.859 0.853 -1.527 0.00 0.00 +0.022 C ATOM 25 C LIG 1 4.100 1.623 -1.981 0.00 0.00 +0.007 C ATOM 26 C LIG 1 5.380 1.090 -1.314 0.00 0.00 +0.015 C ATOM 27 C LIG 1 5.245 1.097 0.216 0.00 0.00 +0.007 C ATOM 28 C LIG 1 4.013 0.322 0.684 0.00 0.00 +0.022 C BRANCH 26 29 ATOM 29 C LIG 1 6.612 1.895 -1.741 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 O LIG 1 6.777 1.825 -3.150 0.00 0.00 -0.395 OA ATOM 31 H LIG 1 7.603 2.290 -3.366 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 32 ATOM 32 C LIG 1 -1.431 -0.054 1.701 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.891 1.075 0.800 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.887 1.017 -0.602 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -2.311 2.110 -1.365 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.740 3.292 -0.748 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -2.749 3.354 0.651 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -2.325 2.262 1.413 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -3.223 4.460 -1.573 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.618 4.541 -2.790 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.008 5.663 -0.971 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.560 4.399 -1.821 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10