REMARK Name = BDB010206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.258 -0.766 -0.397 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.123 -0.160 -0.901 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.968 -0.844 -0.412 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.406 -1.855 0.351 0.00 0.00 +0.185 A ATOM 5 N LIG 1 1.111 -2.801 0.991 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.428 -2.666 0.786 0.00 0.00 +0.203 A ATOM 7 N LIG 1 3.064 -1.718 0.072 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 2.353 -0.750 -0.534 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.954 -1.780 0.377 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.272 -3.689 1.442 0.00 0.00 +0.220 A ATOM 11 N LIG 1 2.685 -4.654 2.171 0.00 0.00 -0.269 N ATOM 12 H LIG 1 1.699 -4.776 2.335 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 3.663 -5.434 2.647 0.00 0.00 +0.440 A ATOM 14 O LIG 1 3.517 -6.417 3.354 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.866 -4.941 2.204 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.562 -3.787 1.410 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 19 ATOM 17 C LIG 1 -4.656 -1.123 0.004 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -3.457 -0.261 0.427 0.00 0.00 +0.111 C ATOM 19 N LIG 1 -2.500 -0.306 -0.703 0.00 0.00 -0.301 N ATOM 20 C LIG 1 -3.155 -1.014 -1.823 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -4.643 -0.956 -1.506 0.00 0.00 +0.024 C BRANCH 17 22 ATOM 22 C LIG 1 -5.945 -0.698 0.718 0.00 0.00 +0.008 C BRANCH 22 24 ATOM 23 C LIG 1 -8.123 -1.583 1.616 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -7.170 -1.585 0.416 0.00 0.00 -0.017 C ATOM 25 C LIG 1 -7.938 -1.117 -0.822 0.00 0.00 +0.007 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 8 26 ATOM 26 N LIG 1 2.975 0.266 -1.241 0.00 0.00 -0.324 N ATOM 27 H LIG 1 2.489 1.144 -1.096 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 4.433 0.463 -1.197 0.00 0.00 +0.072 C ATOM 29 C LIG 1 5.199 -0.695 -1.830 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 4.940 0.896 0.184 0.00 0.00 +0.009 C ATOM 31 C LIG 1 5.374 -0.115 1.287 0.00 0.00 +0.005 C ATOM 32 C LIG 1 6.433 0.922 1.715 0.00 0.00 +0.001 C ATOM 33 C LIG 1 6.392 1.452 0.268 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 -0.114 0.950 -1.844 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 0.229 2.282 -1.211 0.00 0.00 -0.028 A ATOM 36 C LIG 1 1.049 3.184 -1.907 0.00 0.00 +0.006 A ATOM 37 C LIG 1 1.371 4.428 -1.359 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.860 4.811 -0.112 0.00 0.00 +0.055 A ATOM 39 C LIG 1 0.026 3.920 0.577 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.296 2.675 0.028 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 1.226 6.146 0.490 0.00 0.00 +0.417 C ATOM 42 F LIG 1 1.397 7.121 -0.446 0.00 0.00 -0.166 F ATOM 43 F LIG 1 2.391 6.092 1.192 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.288 6.622 1.355 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10