REMARK Name = BDB018613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.541 0.190 0.155 0.00 0.00 +0.072 A ATOM 2 C LIG 1 0.558 1.562 0.388 0.00 0.00 +0.135 A ATOM 3 F LIG 1 1.585 2.317 -0.027 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.492 2.173 1.065 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -1.584 1.409 1.485 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.643 0.032 1.214 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -0.563 -0.574 0.554 0.00 0.00 +0.020 A ENDROOT BRANCH 1 16 ATOM 8 C LIG 1 6.430 -1.175 -1.381 0.00 0.00 +0.032 C ATOM 9 C LIG 1 5.323 -0.186 -1.001 0.00 0.00 +0.105 C ATOM 10 N LIG 1 5.566 0.487 0.265 0.00 0.00 -0.301 N ATOM 11 C LIG 1 4.662 0.522 1.300 0.00 0.00 +0.152 A ATOM 12 N LIG 1 5.184 1.185 2.308 0.00 0.00 -0.132 NA ATOM 13 N LIG 1 6.390 1.690 1.891 0.00 0.00 -0.123 NA ATOM 14 C LIG 1 3.310 -0.078 1.219 0.00 0.00 +0.184 C ATOM 15 N LIG 1 2.951 -0.308 -0.184 0.00 0.00 -0.288 N ATOM 16 C LIG 1 1.627 -0.468 -0.595 0.00 0.00 +0.250 C ATOM 17 O LIG 1 1.303 -1.147 -1.568 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 6.581 1.324 0.641 0.00 0.00 +0.195 A ATOM 19 I LIG 1 8.179 2.055 -0.477 0.00 0.00 +0.001 I ATOM 20 C LIG 1 3.984 -0.959 -0.984 0.00 0.00 +0.133 C ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 C LIG 1 -2.830 -0.796 1.652 0.00 0.00 +0.093 C BRANCH 21 22 ATOM 22 C LIG 1 -4.171 -0.204 1.235 0.00 0.00 +0.074 A ATOM 23 C LIG 1 -4.641 -0.336 -0.169 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -5.870 0.242 -0.483 0.00 0.00 +0.050 A ATOM 25 C LIG 1 -6.383 0.167 -1.784 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -5.661 -0.492 -2.777 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.431 -1.073 -2.470 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.628 0.936 0.569 0.00 0.00 +0.272 A ATOM 29 O LIG 1 -7.714 1.457 0.339 0.00 0.00 -0.266 OA ATOM 30 N LIG 1 -6.050 0.962 1.814 0.00 0.00 -0.242 N ATOM 31 H LIG 1 -6.561 1.435 2.553 0.00 0.00 +0.192 HD ATOM 32 C LIG 1 -3.920 -0.998 -1.170 0.00 0.00 +0.010 A ATOM 33 N LIG 1 -4.853 0.414 2.154 0.00 0.00 -0.175 NA ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 3