REMARK Name = BDB027345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.354 -1.331 0.374 0.00 0.00 +0.072 A ATOM 2 N LIG 1 1.778 -2.198 -0.487 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.477 -2.000 -0.804 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.328 -0.963 -0.321 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.281 -0.064 0.567 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.634 -0.263 0.911 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.530 -2.117 1.255 0.00 0.00 +0.190 A ATOM 8 C LIG 1 5.950 -2.496 0.044 0.00 0.00 +0.168 A ATOM 9 F LIG 1 6.689 -3.119 -0.887 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.605 -2.247 -0.238 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.775 -1.594 0.688 0.00 0.00 +0.006 A ATOM 12 C LIG 1 4.359 -1.224 1.910 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.709 -1.479 2.182 0.00 0.00 +0.168 A ATOM 14 F LIG 1 6.176 -1.080 3.373 0.00 0.00 -0.202 F BRANCH 7 16 ATOM 15 C LIG 1 8.480 -2.071 2.624 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.857 -2.419 1.394 0.00 0.00 -0.490 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.687 -0.813 -0.667 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.540 -1.814 0.013 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -4.053 -1.473 -0.198 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.314 -1.345 -1.717 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.362 -0.352 -2.386 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.905 -0.732 -2.121 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -4.878 -2.596 0.331 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -5.873 -2.394 0.189 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -4.690 -3.451 -0.195 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -4.404 -0.183 0.619 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -5.774 0.420 0.285 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -6.757 -0.505 0.442 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -6.066 1.444 1.124 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -4.335 -0.520 2.025 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -4.797 -1.381 2.093 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 32 ATOM 32 C LIG 1 -0.473 1.104 1.161 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.019 2.377 0.632 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -0.519 3.038 -0.457 0.00 0.00 +0.166 A ATOM 35 C LIG 1 0.210 4.217 -0.517 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -0.093 5.096 -1.571 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -1.050 4.738 -2.457 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -1.691 3.566 -2.265 0.00 0.00 +0.225 A ATOM 39 N LIG 1 1.128 4.285 0.512 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -1.499 2.651 -1.293 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.940 3.178 1.197 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 0.558 6.309 -1.758 0.00 0.00 -0.341 N ATOM 43 H LIG 1 1.456 6.356 -1.290 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 0.509 6.628 -2.717 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10