REMARK Name = BDB006779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.615 0.664 -0.341 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -2.231 0.381 0.422 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -2.180 1.499 -1.280 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -1.610 2.027 -2.231 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.698 1.659 -1.095 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -4.468 0.541 -1.831 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -5.779 0.417 -0.995 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -5.189 0.579 0.452 0.00 0.00 +0.080 C ATOM 9 N LIG 1 -4.068 1.545 0.351 0.00 0.00 -0.300 NA ATOM 10 H LIG 1 -4.353 2.468 0.684 0.00 0.00 +0.123 HD BRANCH 7 11 ATOM 11 C LIG 1 -6.508 -0.923 -1.215 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -5.899 -2.150 -0.889 0.00 0.00 +0.130 A ATOM 13 F LIG 1 -4.660 -2.176 -0.381 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -6.529 -3.377 -1.090 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -7.800 -3.407 -1.646 0.00 0.00 +0.044 A ATOM 16 CL LIG 1 -8.589 -4.912 -1.905 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -8.435 -2.220 -1.996 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -7.796 -0.991 -1.786 0.00 0.00 +0.009 A ENDBRANCH 7 11 BRANCH 6 19 ATOM 19 C LIG 1 -4.648 0.698 -3.334 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -4.640 -0.451 -4.146 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.461 -1.651 -3.573 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -4.814 -0.372 -5.528 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -4.809 -1.795 -6.496 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -4.996 0.867 -6.134 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -5.008 2.020 -5.350 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.839 1.937 -3.963 0.00 0.00 +0.007 A ENDBRANCH 6 19 BRANCH 7 27 ATOM 27 C LIG 1 -6.655 1.595 -1.271 0.00 0.00 +0.076 C ATOM 28 N LIG 1 -7.319 2.525 -1.483 0.00 0.00 -0.196 NA ENDBRANCH 7 27 BRANCH 8 29 ATOM 29 C LIG 1 -6.218 0.955 1.546 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -5.822 0.675 3.027 0.00 0.00 -0.036 C ATOM 31 C LIG 1 -6.955 1.216 3.925 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -4.514 1.368 3.435 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -5.691 -0.838 3.282 0.00 0.00 +0.010 C ENDBRANCH 29 30 ENDBRANCH 8 29 ENDBRANCH 3 5 BRANCH 1 37 ATOM 34 C LIG 1 2.272 -0.934 -0.036 0.00 0.00 +0.063 A ATOM 35 C LIG 1 1.282 -1.257 0.903 0.00 0.00 +0.062 A ATOM 36 C LIG 1 -0.002 -0.711 0.792 0.00 0.00 +0.142 A ATOM 37 C LIG 1 -0.299 0.173 -0.267 0.00 0.00 +0.076 A ATOM 38 C LIG 1 0.692 0.499 -1.194 0.00 0.00 +0.028 A ATOM 39 C LIG 1 1.973 -0.047 -1.078 0.00 0.00 +0.017 A BRANCH 34 40 ATOM 40 C LIG 1 3.612 -1.571 0.104 0.00 0.00 +0.342 C ATOM 41 O LIG 1 3.853 -2.440 0.927 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 4.463 -1.057 -0.808 0.00 0.00 -0.421 OA BRANCH 42 43 ATOM 43 C LIG 1 5.813 -1.550 -0.841 0.00 0.00 +0.369 C ATOM 44 C LIG 1 5.851 -2.948 -1.450 0.00 0.00 +0.100 C BRANCH 43 45 ATOM 45 O LIG 1 6.485 -1.581 0.420 0.00 0.00 -0.411 OA BRANCH 45 48 ATOM 46 N LIG 1 7.519 -0.541 2.066 0.00 0.00 -0.279 N ATOM 47 H LIG 1 7.711 -1.502 2.308 0.00 0.00 +0.152 HD ATOM 48 C LIG 1 6.840 -0.367 0.899 0.00 0.00 +0.403 C ATOM 49 O LIG 1 6.587 0.704 0.372 0.00 0.00 -0.226 OA BRANCH 46 50 ATOM 50 C LIG 1 8.259 0.530 2.704 0.00 0.00 +0.135 C BRANCH 50 51 ATOM 51 C LIG 1 9.775 0.341 2.576 0.00 0.00 +0.178 C BRANCH 51 52 ATOM 52 O LIG 1 10.158 0.340 1.202 0.00 0.00 -0.376 OA BRANCH 52 53 ATOM 53 C LIG 1 11.572 0.216 1.009 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 C LIG 1 12.285 1.571 1.068 0.00 0.00 +0.187 C BRANCH 54 56 ATOM 55 C LIG 1 12.567 3.610 -0.092 0.00 0.00 +0.194 C ATOM 56 O LIG 1 12.036 2.294 -0.141 0.00 0.00 -0.381 OA ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 34 40 BRANCH 36 57 ATOM 57 O LIG 1 -1.043 -0.969 1.655 0.00 0.00 -0.493 OA ATOM 58 C LIG 1 -0.833 -1.973 2.642 0.00 0.00 +0.277 C ENDBRANCH 36 57 ENDBRANCH 1 37 TORSDOF 19