REMARK Name = BDB040246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.699 -0.462 -1.183 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -2.299 -0.547 -1.074 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.566 0.460 -0.453 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.171 1.548 0.077 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.502 1.669 -0.036 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.283 0.695 -0.644 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.166 0.400 -0.325 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.692 -0.573 -0.813 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.475 -1.583 -1.456 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.049 -0.173 -0.415 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.245 -0.825 -0.653 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.418 -0.237 -0.165 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.343 0.987 0.547 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.116 1.639 0.780 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.969 1.029 0.283 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.540 1.464 0.369 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.040 2.932 1.545 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.427 3.916 0.831 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.321 2.808 2.695 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.251 3.432 1.909 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.761 -0.900 -0.384 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.323 -1.333 0.895 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.713 -2.048 1.289 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.734 -1.750 0.787 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.653 -0.496 0.767 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.663 -0.517 2.309 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.240 -1.998 2.240 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.001 -2.879 -0.187 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 -4.589 -1.626 -1.854 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.641 -1.128 -2.914 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -5.308 -2.361 -3.770 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.949 -2.421 -3.053 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -5.251 -2.492 -0.755 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -4.021 -1.785 2.083 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.764 -2.947 1.275 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.279 -3.286 0.050 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -3.786 -4.460 -0.296 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -2.929 -4.880 0.691 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -2.920 -3.959 1.623 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -4.059 2.807 0.547 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -3.257 3.326 0.905 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.832 3.631 -0.372 0.00 0.00 +0.106 C BRANCH 42 43 ATOM 43 C LIG 1 -5.179 4.908 0.332 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -4.193 6.048 0.389 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -5.436 6.171 -0.450 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 11