REMARK Name = BDB017943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.524 -0.372 0.348 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.499 -1.331 0.232 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.189 -0.896 0.098 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.028 -1.690 0.010 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.110 -0.819 0.032 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.671 0.589 -0.121 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.067 -2.901 -0.127 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.170 0.440 0.037 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.823 1.388 0.154 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.531 2.693 0.120 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.159 0.994 0.297 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.273 1.471 0.986 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.006 2.637 0.699 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.557 3.417 1.721 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.381 3.045 3.050 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.067 3.999 4.305 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.656 1.901 3.367 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.107 1.121 2.345 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.086 0.939 -1.445 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.328 1.907 -2.151 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.989 -0.829 0.468 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 4.526 -1.225 -0.953 0.00 0.00 +0.030 C ATOM 23 C LIG 1 4.498 -0.076 -1.980 0.00 0.00 +0.035 C ATOM 24 C LIG 1 5.387 -0.412 -3.169 0.00 0.00 +0.160 C ATOM 25 O LIG 1 6.761 -0.536 -2.809 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 7.006 -0.977 -1.475 0.00 0.00 +0.160 C ATOM 27 C LIG 1 5.920 -1.900 -0.938 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 4.557 0.453 2.660 0.00 0.00 +0.007 C ATOM 29 C LIG 1 4.928 0.168 1.204 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 4.002 -2.037 1.250 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 3.445 -1.895 2.034 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -3.435 -1.348 -0.346 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -4.614 -0.484 0.078 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.118 -0.615 1.387 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -6.180 0.176 1.834 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.755 1.108 0.976 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -8.050 2.096 1.528 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -6.278 1.252 -0.323 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.211 0.465 -0.767 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.447 -1.844 -1.807 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -3.915 -3.274 -1.870 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -4.998 -3.607 -2.328 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.027 -4.172 -1.389 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -2.200 -3.792 -0.999 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 11