REMARK Name = BDB019958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.872 -0.231 1.284 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.655 -1.360 0.483 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.623 -1.772 -0.446 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.814 -1.038 -0.552 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -3.056 0.081 0.260 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.072 0.479 1.176 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.386 -2.940 -1.302 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.823 -4.238 -0.982 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -1.585 -5.308 -1.806 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -0.910 -5.094 -2.954 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -0.445 -3.855 -3.345 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.688 -2.770 -2.509 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -2.589 -4.495 0.312 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.910 -5.808 0.512 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.893 -4.125 1.427 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.777 -3.824 0.370 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.457 0.007 1.936 0.00 0.00 -0.305 N ATOM 18 H LIG 1 1.678 -0.235 0.980 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.139 0.224 2.276 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -0.213 0.780 3.309 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 2.709 -0.360 4.034 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.545 0.491 2.770 0.00 0.00 +0.100 C BRANCH 22 23 ATOM 23 C LIG 1 3.823 0.549 1.948 0.00 0.00 -0.027 A ATOM 24 C LIG 1 4.490 -0.615 1.537 0.00 0.00 +0.006 A ATOM 25 C LIG 1 5.650 -0.537 0.761 0.00 0.00 +0.013 A ATOM 26 C LIG 1 6.169 0.707 0.375 0.00 0.00 +0.055 A ATOM 27 C LIG 1 5.493 1.871 0.767 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.334 1.792 1.544 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 7.407 0.786 -0.483 0.00 0.00 +0.417 C ATOM 30 F LIG 1 8.307 -0.200 -0.213 0.00 0.00 -0.166 F ATOM 31 F LIG 1 7.122 0.678 -1.810 0.00 0.00 -0.166 F ATOM 32 F LIG 1 8.087 1.959 -0.341 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -4.340 0.871 0.128 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -4.232 1.867 -0.915 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -3.776 3.168 -0.693 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -3.433 3.681 0.433 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -3.144 4.648 0.286 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -3.791 3.758 -1.962 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -3.456 5.133 -2.235 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -4.254 2.841 -2.897 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -4.516 1.690 -2.263 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8