REMARK Name = BDB017883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.950 -0.330 -0.058 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.940 -1.240 0.307 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.617 -0.832 0.236 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.592 -1.590 0.541 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.681 -0.792 0.215 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.271 0.589 -0.105 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.595 -2.712 1.009 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.233 0.439 -0.159 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.210 1.343 -0.515 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.893 2.582 -0.909 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.558 0.970 -0.462 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.630 1.641 0.962 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.752 1.307 2.326 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.049 2.281 3.285 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.208 3.608 2.900 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.567 4.806 4.080 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.061 3.973 1.566 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.765 2.998 0.609 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.234 -0.207 -1.184 0.00 0.00 +0.048 C ATOM 20 C LIG 1 4.433 -0.728 0.023 0.00 0.00 +0.101 C BRANCH 20 21 ATOM 21 O LIG 1 4.491 -2.163 -0.004 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 5.357 -2.413 -0.364 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 5.018 -0.196 1.376 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 N LIG 1 6.477 -0.367 1.594 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 6.840 -1.773 1.896 0.00 0.00 +0.099 C ATOM 26 C LIG 1 8.190 -1.938 2.646 0.00 0.00 +0.096 C ATOM 27 N LIG 1 9.100 -0.804 2.424 0.00 0.00 -0.314 NA ATOM 28 H LIG 1 9.165 -0.683 1.411 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 8.458 0.419 2.942 0.00 0.00 +0.096 C ATOM 30 C LIG 1 6.928 0.499 2.705 0.00 0.00 +0.099 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 O LIG 1 -1.635 0.929 -1.445 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.020 1.011 -1.748 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -3.212 1.883 -2.973 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.621 2.392 -3.229 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -3.555 3.349 -2.777 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -2.349 1.478 -4.150 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -2.691 2.209 -5.324 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -2.074 1.920 -6.017 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 39 ATOM 39 C LIG 1 -3.035 -1.177 0.601 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -3.778 -2.059 -0.397 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -5.192 -2.055 -0.491 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -5.858 -2.874 -1.415 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -5.125 -3.725 -2.236 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -5.943 -4.731 -3.367 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -3.741 -3.773 -2.144 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -3.076 -2.952 -1.231 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -6.151 -0.990 0.575 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -6.063 0.331 -0.014 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -5.686 -1.242 1.926 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -7.841 -1.510 0.509 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 13