REMARK Name = BDB040101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.431 -0.351 -0.555 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.607 -1.288 -0.619 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.624 -2.439 -1.012 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.806 -0.635 -0.078 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.083 -1.149 0.062 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.068 -0.322 0.621 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.736 1.000 1.004 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.430 1.508 0.853 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.474 0.658 0.304 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.028 0.906 0.021 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.083 0.345 -1.233 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.732 0.475 -0.827 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.772 -0.543 -0.990 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.191 -1.733 -1.586 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.512 -1.902 -2.001 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.440 -0.879 -1.825 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.156 1.518 -0.996 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.704 2.963 -1.329 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.950 3.229 -2.016 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.203 1.802 -2.105 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.772 1.457 0.409 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.764 1.669 1.312 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 4.896 -0.839 2.367 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.064 -0.820 1.527 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.480 0.170 0.673 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.601 -0.223 0.098 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.912 -1.474 0.567 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.982 -1.820 1.424 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.073 2.911 1.264 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.115 3.616 1.778 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.594 3.646 0.223 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.096 2.933 2.212 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.484 -0.832 0.774 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 -6.192 -0.764 -0.503 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 -6.138 0.189 -0.859 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -7.597 -1.220 -0.426 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -8.600 -0.485 -1.288 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -8.622 -0.303 0.201 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -7.794 -2.711 -0.282 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8