REMARK Name = BDB040767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.222 1.983 1.739 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -2.541 1.419 2.301 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -3.117 1.672 1.011 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.835 1.674 0.359 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.335 1.182 0.502 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.558 1.098 -0.876 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.772 0.623 -1.374 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -5.932 0.545 -2.703 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.804 0.222 -0.527 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.577 0.318 0.846 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -7.533 -0.061 1.706 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.369 0.792 1.359 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -8.113 -0.286 -1.089 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -9.312 0.525 -0.601 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -9.269 1.733 -0.377 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -10.504 -0.152 -0.491 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -11.295 0.399 -0.188 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -10.777 -1.448 -0.850 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -11.921 -1.892 -0.805 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.618 -2.259 -1.371 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -8.303 -1.776 -0.781 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.131 1.262 1.359 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -0.014 1.219 2.098 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.051 0.680 2.950 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.271 1.883 0.318 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.077 0.503 1.960 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 5.084 0.340 0.515 0.00 0.00 +0.058 C ATOM 28 C LIG 1 4.334 1.620 1.091 0.00 0.00 +0.064 C ATOM 29 C LIG 1 3.330 0.474 1.318 0.00 0.00 +0.118 C ATOM 30 C LIG 1 4.556 -0.354 1.808 0.00 0.00 +0.064 C ATOM 31 C LIG 1 3.692 -0.011 -0.111 0.00 0.00 +0.064 C BRANCH 27 34 ATOM 32 C LIG 1 6.547 -2.095 -0.075 0.00 0.00 +0.138 C ATOM 33 N LIG 1 7.129 -0.798 -0.401 0.00 0.00 -0.274 N ATOM 34 C LIG 1 6.448 0.403 -0.100 0.00 0.00 +0.226 C ATOM 35 O LIG 1 6.941 1.529 -0.276 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 8.471 -0.798 -0.937 0.00 0.00 +0.036 A ATOM 37 C LIG 1 8.955 0.253 -1.730 0.00 0.00 +0.023 A ATOM 38 C LIG 1 10.252 0.233 -2.257 0.00 0.00 +0.002 A ATOM 39 C LIG 1 11.094 -0.844 -2.005 0.00 0.00 +0.000 A ATOM 40 C LIG 1 10.638 -1.901 -1.226 0.00 0.00 +0.002 A ATOM 41 C LIG 1 9.341 -1.878 -0.701 0.00 0.00 +0.023 A ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 7