REMARK Name = BDB042005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.295 0.178 -0.621 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.751 -0.523 -1.389 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -1.956 0.358 -1.801 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -2.602 1.107 -0.693 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -1.523 1.829 0.034 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.329 0.948 0.474 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.138 1.049 -1.457 0.00 0.00 +0.120 C BRANCH 7 16 ATOM 8 N LIG 1 4.928 -0.940 -0.147 0.00 0.00 -0.282 N ATOM 9 C LIG 1 3.796 -0.147 -0.243 0.00 0.00 +0.248 C ATOM 10 O LIG 1 3.330 0.564 0.624 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.307 -0.260 -1.632 0.00 0.00 +0.046 A ATOM 12 C LIG 1 4.240 -1.024 -2.339 0.00 0.00 -0.018 A ATOM 13 C LIG 1 4.072 -1.278 -3.689 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.944 -0.751 -4.322 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.004 0.010 -3.604 0.00 0.00 +0.005 A ATOM 16 C LIG 1 2.169 0.268 -2.232 0.00 0.00 -0.021 A ATOM 17 C LIG 1 5.348 -1.453 -1.438 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 4.917 1.322 4.345 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 5.157 0.600 3.379 0.00 0.00 +0.219 C ATOM 20 N LIG 1 6.113 0.959 2.465 0.00 0.00 -0.255 N ATOM 21 H LIG 1 6.532 1.866 2.613 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 6.456 0.328 1.296 0.00 0.00 +0.240 C ATOM 23 O LIG 1 7.221 0.863 0.493 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 5.800 -1.025 1.019 0.00 0.00 +0.163 C ATOM 25 C LIG 1 5.178 -1.660 2.260 0.00 0.00 +0.041 C ATOM 26 C LIG 1 4.411 -0.690 3.140 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 16 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -3.392 0.215 0.210 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.484 -0.582 -0.524 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -4.651 -1.953 -0.250 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.648 -2.689 -0.892 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -6.485 -2.061 -1.806 0.00 0.00 +0.123 A ATOM 32 F LIG 1 -7.440 -2.770 -2.422 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.346 -0.709 -2.090 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -5.351 0.030 -1.449 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.030 0.956 1.396 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -3.943 0.409 2.690 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -4.532 1.059 3.776 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -5.214 2.253 3.576 0.00 0.00 +0.123 A ATOM 39 F LIG 1 -5.778 2.873 4.620 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -5.319 2.812 2.309 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -4.731 2.165 1.221 0.00 0.00 +0.008 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6