REMARK Name = BDB040162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.131 -0.586 0.096 0.00 0.00 -0.031 A ATOM 2 C LIG 1 0.251 -0.890 0.151 0.00 0.00 +0.048 A ATOM 3 C LIG 1 1.207 0.052 0.537 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.838 1.296 0.875 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 -0.465 1.635 0.821 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -1.456 0.737 0.436 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.577 -0.282 0.574 0.00 0.00 -0.248 N ATOM 8 C LIG 1 3.597 0.591 0.951 0.00 0.00 +0.253 C ATOM 9 O LIG 1 3.586 1.748 1.327 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 4.854 -0.160 0.829 0.00 0.00 +0.042 A ATOM 11 C LIG 1 6.144 0.265 1.088 0.00 0.00 +0.013 A ATOM 12 C LIG 1 7.177 -0.651 0.891 0.00 0.00 +0.001 A ATOM 13 C LIG 1 6.899 -1.957 0.445 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.581 -2.377 0.185 0.00 0.00 +0.060 A ATOM 15 C LIG 1 4.564 -1.447 0.387 0.00 0.00 -0.006 A ATOM 16 C LIG 1 3.087 -1.587 0.199 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.273 -3.770 -0.293 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.415 -4.421 0.541 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.673 -3.772 -1.515 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.367 -4.569 -0.407 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 -2.238 -1.729 -0.368 0.00 0.00 +0.049 C ATOM 22 C LIG 1 -1.942 -2.372 -1.760 0.00 0.00 +0.174 C ATOM 23 O LIG 1 -1.267 -3.492 -1.116 0.00 0.00 -0.378 OA ATOM 24 C LIG 1 -1.940 -3.178 0.132 0.00 0.00 +0.174 C BRANCH 21 25 ATOM 25 C LIG 1 -3.674 -1.233 -0.122 0.00 0.00 +0.092 C BRANCH 25 28 ATOM 26 C LIG 1 -5.431 -2.806 1.932 0.00 0.00 +0.151 C ATOM 27 N LIG 1 -5.535 -2.859 0.498 0.00 0.00 -0.320 N ATOM 28 C LIG 1 -4.777 -2.186 -0.427 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -5.220 -2.495 -1.629 0.00 0.00 -0.135 NA ATOM 30 N LIG 1 -6.251 -3.393 -1.492 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 -6.430 -3.600 -0.209 0.00 0.00 +0.224 A ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -0.806 3.063 1.164 0.00 0.00 +0.059 C BRANCH 32 33 ATOM 33 C LIG 1 -0.931 3.947 -0.079 0.00 0.00 -0.005 C ATOM 34 C LIG 1 -1.356 5.374 0.261 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -1.021 6.166 -0.997 0.00 0.00 +0.000 C ATOM 36 C LIG 1 0.138 5.425 -1.663 0.00 0.00 +0.000 C ATOM 37 C LIG 1 0.387 4.176 -0.820 0.00 0.00 +0.004 C ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 7