REMARK Name = BDB010459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.763 -1.307 1.225 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.755 -0.703 0.488 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.405 -0.750 1.234 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.037 -1.420 2.386 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.876 -1.725 3.386 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 2.132 -1.318 3.130 0.00 0.00 +0.219 A ATOM 7 N LIG 1 2.583 -0.661 2.040 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 1.724 -0.342 1.054 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.285 -1.749 2.374 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.551 -4.444 0.399 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.987 -3.054 0.359 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.679 -2.808 0.795 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.146 -1.512 0.784 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.960 -0.448 0.377 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -5.281 -0.669 -0.035 0.00 0.00 -0.050 A ATOM 16 C LIG 1 -6.134 0.476 -0.497 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -5.781 -1.977 -0.053 0.00 0.00 +0.006 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 3.150 -1.633 4.203 0.00 0.00 +0.279 C ATOM 19 O LIG 1 4.333 -1.321 4.136 0.00 0.00 -0.267 OA ATOM 20 N LIG 1 2.668 -2.308 5.301 0.00 0.00 -0.323 N ATOM 21 H LIG 1 3.303 -2.546 6.049 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 1.689 -2.566 5.356 0.00 0.00 +0.145 HD ENDBRANCH 6 18 BRANCH 8 23 ATOM 23 N LIG 1 2.148 0.357 -0.075 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.502 1.117 -0.267 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.552 0.797 -0.108 0.00 0.00 +0.072 C ATOM 26 C LIG 1 3.639 2.011 -1.040 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 4.460 -0.355 -0.561 0.00 0.00 +0.009 C ATOM 28 C LIG 1 5.952 -0.099 -0.925 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.826 -1.264 -1.931 0.00 0.00 +0.001 C ATOM 30 C LIG 1 4.314 -0.957 -1.989 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -0.853 -0.264 -0.899 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.860 1.240 -1.085 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -1.176 2.151 -0.066 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.163 3.529 -0.309 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.836 4.030 -1.576 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.540 3.123 -2.601 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.553 1.747 -2.358 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.847 5.516 -1.842 0.00 0.00 +0.417 C ATOM 39 F LIG 1 0.036 5.890 -2.809 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.530 6.257 -0.744 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.066 5.958 -2.255 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8