REMARK Name = BDB007961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.917 -1.050 -0.730 0.00 0.00 -0.286 N ATOM 2 C LIG 1 0.200 -1.467 0.013 0.00 0.00 +0.230 C ATOM 3 O LIG 1 0.508 -2.659 0.067 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.080 -2.220 -2.918 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.647 -2.091 -1.497 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -3.161 -1.927 -1.422 0.00 0.00 -0.027 A ATOM 7 C LIG 1 -3.910 -1.281 -2.420 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -5.289 -1.107 -2.274 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -5.926 -1.578 -1.134 0.00 0.00 +0.123 A ATOM 10 F LIG 1 -7.245 -1.393 -0.991 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.213 -2.230 -0.138 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.836 -2.406 -0.282 0.00 0.00 +0.008 A ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 13 ATOM 13 C LIG 1 1.004 -0.367 0.752 0.00 0.00 +0.180 C BRANCH 13 14 ATOM 14 N LIG 1 1.921 -0.910 1.780 0.00 0.00 -0.294 NA ATOM 15 C LIG 1 2.393 0.132 2.694 0.00 0.00 +0.085 C ATOM 16 C LIG 1 3.502 1.009 2.115 0.00 0.00 +0.027 C ATOM 17 C LIG 1 4.677 0.185 1.554 0.00 0.00 +0.063 C ATOM 18 C LIG 1 4.417 -1.322 1.670 0.00 0.00 +0.027 C ATOM 19 C LIG 1 3.014 -1.690 1.173 0.00 0.00 +0.085 C BRANCH 17 20 ATOM 20 C LIG 1 4.964 0.550 0.094 0.00 0.00 +0.166 C ATOM 21 O LIG 1 4.062 0.859 -0.686 0.00 0.00 -0.292 OA BRANCH 20 22 ATOM 22 C LIG 1 6.370 0.516 -0.421 0.00 0.00 +0.018 A ATOM 23 C LIG 1 7.430 -0.065 0.291 0.00 0.00 +0.014 A ATOM 24 C LIG 1 8.721 -0.065 -0.247 0.00 0.00 +0.039 A ATOM 25 C LIG 1 8.952 0.510 -1.491 0.00 0.00 +0.123 A ATOM 26 F LIG 1 10.190 0.507 -2.000 0.00 0.00 -0.205 F ATOM 27 C LIG 1 7.915 1.085 -2.213 0.00 0.00 +0.039 A ATOM 28 C LIG 1 6.624 1.087 -1.680 0.00 0.00 +0.014 A ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 1 29 ATOM 29 C LIG 1 -1.230 0.367 -0.991 0.00 0.00 +0.182 C BRANCH 29 30 ATOM 30 C LIG 1 -2.453 0.867 -0.228 0.00 0.00 +0.127 A ATOM 31 N LIG 1 -2.606 0.406 1.051 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -2.028 -0.348 1.392 0.00 0.00 +0.170 HD ATOM 33 C LIG 1 -3.716 0.685 1.792 0.00 0.00 +0.257 A ATOM 34 O LIG 1 -3.947 0.134 2.861 0.00 0.00 -0.267 OA ATOM 35 C LIG 1 -4.629 1.673 1.198 0.00 0.00 +0.064 A ATOM 36 C LIG 1 -5.826 2.094 1.984 0.00 0.00 +0.202 C ATOM 37 O LIG 1 -6.475 3.240 1.408 0.00 0.00 -0.375 OA ATOM 38 C LIG 1 -6.649 3.095 -0.004 0.00 0.00 +0.166 C ATOM 39 C LIG 1 -5.288 3.090 -0.699 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -4.344 2.121 -0.035 0.00 0.00 +0.056 A ATOM 41 N LIG 1 -3.258 1.722 -0.777 0.00 0.00 -0.237 NA ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 8