REMARK Name = BDB035447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.328 0.834 -0.514 0.00 0.00 -0.032 A ATOM 2 C LIG 1 1.963 0.490 -0.329 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.963 1.419 0.008 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.351 2.749 0.171 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.681 3.133 0.001 0.00 0.00 +0.002 A ATOM 6 C LIG 1 3.651 2.190 -0.337 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.387 1.004 0.172 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.476 1.819 0.500 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -1.548 3.016 0.711 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.658 0.951 0.565 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.966 1.296 0.853 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.928 0.279 0.851 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.537 -1.050 0.551 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.200 -1.385 0.262 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -2.268 -0.351 0.276 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.798 -0.386 0.008 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 -2.794 -2.796 -0.069 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -2.373 -2.919 -1.357 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.758 -3.226 0.704 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -3.788 -3.709 0.095 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.379 0.590 1.145 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -7.179 0.455 -0.071 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -6.842 1.126 -0.761 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.623 0.546 0.191 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -9.120 -0.770 0.854 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -10.247 -0.802 -0.199 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -9.342 0.061 -1.104 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -9.096 1.878 0.741 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 4.404 -0.300 -0.913 0.00 0.00 +0.057 C ATOM 30 C LIG 1 4.634 -1.424 0.183 0.00 0.00 +0.028 C ATOM 31 C LIG 1 5.893 -0.684 0.559 0.00 0.00 -0.001 C ATOM 32 C LIG 1 7.079 -1.443 1.085 0.00 0.00 +0.093 C ATOM 33 N LIG 1 6.705 -0.951 2.443 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 5.901 0.140 1.824 0.00 0.00 +0.093 C ATOM 35 C LIG 1 5.949 -0.001 -0.778 0.00 0.00 +0.028 C BRANCH 29 38 ATOM 36 C LIG 1 4.371 1.133 -3.794 0.00 0.00 +0.151 C ATOM 37 N LIG 1 4.040 -0.241 -3.535 0.00 0.00 -0.320 N ATOM 38 C LIG 1 4.040 -0.895 -2.333 0.00 0.00 +0.144 A ATOM 39 N LIG 1 3.638 -2.134 -2.525 0.00 0.00 -0.134 NA ATOM 40 N LIG 1 3.387 -2.297 -3.866 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 3.630 -1.152 -4.458 0.00 0.00 +0.224 A ENDBRANCH 29 38 BRANCH 33 42 ATOM 42 C LIG 1 7.881 -0.397 3.150 0.00 0.00 +0.198 C BRANCH 42 43 ATOM 43 C LIG 1 8.875 -1.430 3.705 0.00 0.00 +0.402 C ATOM 44 F LIG 1 8.294 -2.287 4.571 0.00 0.00 -0.169 F ATOM 45 F LIG 1 9.875 -0.800 4.369 0.00 0.00 -0.169 F ATOM 46 F LIG 1 9.449 -2.154 2.717 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 1 29 TORSDOF 9