REMARK Name = BDB020748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.026 0.827 0.469 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.209 -0.292 -0.022 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.917 -1.622 -0.106 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.092 -0.051 -0.359 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.571 1.288 -0.251 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.802 2.353 0.233 0.00 0.00 +0.055 A ATOM 7 C LIG 1 1.576 3.502 0.246 0.00 0.00 +0.009 A ATOM 8 C LIG 1 2.835 3.157 -0.296 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.806 1.813 -0.591 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.546 2.076 0.592 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.123 4.802 0.702 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.210 5.920 -0.119 0.00 0.00 +0.121 A ATOM 13 N LIG 1 0.820 7.168 0.243 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 0.324 7.318 1.481 0.00 0.00 +0.116 A ATOM 15 C LIG 1 0.212 6.267 2.381 0.00 0.00 +0.044 A ATOM 16 C LIG 1 0.617 4.993 1.986 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -0.052 8.607 1.848 0.00 0.00 -0.343 N ATOM 18 H LIG 1 0.077 9.193 1.026 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -1.008 8.634 2.182 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 -3.315 0.822 -0.195 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -2.935 0.960 -1.127 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -2.453 0.666 0.861 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -2.784 0.425 2.014 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 -4.731 0.561 -0.085 0.00 0.00 +0.150 C BRANCH 24 32 ATOM 25 C LIG 1 -5.607 -1.849 -0.407 0.00 0.00 +0.220 A ATOM 26 N LIG 1 -5.675 -2.781 -1.430 0.00 0.00 -0.256 N ATOM 27 C LIG 1 -6.694 -3.810 -1.526 0.00 0.00 +0.174 C ATOM 28 N LIG 1 -5.355 -2.100 -2.609 0.00 0.00 -0.261 N ATOM 29 H LIG 1 -4.922 -2.601 -3.376 0.00 0.00 +0.190 HD ATOM 30 C LIG 1 -4.813 -0.876 -2.246 0.00 0.00 +0.273 A ATOM 31 O LIG 1 -4.204 -0.099 -2.962 0.00 0.00 -0.266 OA ATOM 32 C LIG 1 -5.061 -0.687 -0.798 0.00 0.00 +0.096 A BRANCH 25 34 ATOM 33 C LIG 1 -7.271 -1.589 1.175 0.00 0.00 +0.279 C ATOM 34 O LIG 1 -6.007 -2.165 0.862 0.00 0.00 -0.480 OA ENDBRANCH 25 34 ENDBRANCH 24 32 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 2.092 -1.131 -0.819 0.00 0.00 +0.101 C ATOM 36 C LIG 1 1.859 -1.365 -2.324 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 2.040 -2.370 0.007 0.00 0.00 -0.292 NA ATOM 38 C LIG 1 2.834 -3.488 -0.534 0.00 0.00 +0.100 C ATOM 39 C LIG 1 4.371 -3.270 -0.534 0.00 0.00 +0.100 C ATOM 40 N LIG 1 4.843 -2.309 0.482 0.00 0.00 -0.292 NA ATOM 41 C LIG 1 4.004 -2.381 1.687 0.00 0.00 +0.100 C ATOM 42 C LIG 1 2.498 -2.116 1.399 0.00 0.00 +0.100 C BRANCH 40 43 ATOM 43 C LIG 1 6.283 -2.474 0.799 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 7.297 -2.359 -0.357 0.00 0.00 +0.402 C ATOM 45 F LIG 1 7.169 -1.195 -1.032 0.00 0.00 -0.169 F ATOM 46 F LIG 1 8.563 -2.414 0.122 0.00 0.00 -0.169 F ATOM 47 F LIG 1 7.162 -3.372 -1.243 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 10