REMARK Name = BDB032177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.579 1.050 0.229 0.00 0.00 +0.126 A ATOM 2 C LIG 1 -2.421 -0.044 0.295 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.567 -0.409 -0.588 0.00 0.00 +0.148 C ATOM 4 N LIG 1 -3.986 -1.700 -0.049 0.00 0.00 -0.281 N ATOM 5 C LIG 1 -3.300 -2.025 1.112 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -3.482 -2.975 1.848 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -2.276 -0.993 1.304 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -1.306 -0.906 2.283 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -0.436 0.191 2.236 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.586 1.164 1.212 0.00 0.00 +0.053 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -5.230 -2.360 -0.424 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -6.468 -1.591 0.070 0.00 0.00 +0.240 C ATOM 13 O LIG 1 -6.440 -0.673 0.885 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -7.667 -1.998 -0.473 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -8.474 -1.478 -0.157 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -7.832 -2.641 -1.674 0.00 0.00 +0.219 C ATOM 17 O LIG 1 -8.919 -2.651 -2.243 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -6.620 -3.346 -2.235 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -5.345 -2.573 -1.930 0.00 0.00 +0.041 C ENDBRANCH 4 11 BRANCH 1 21 ATOM 20 C LIG 1 -0.922 3.029 -0.905 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -1.802 1.916 -0.800 0.00 0.00 -0.495 OA ENDBRANCH 1 21 BRANCH 9 22 ATOM 22 C LIG 1 0.642 0.354 3.282 0.00 0.00 +0.269 C BRANCH 22 23 ATOM 23 O LIG 1 1.888 0.540 2.604 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 2.937 0.789 3.420 0.00 0.00 +0.405 C ATOM 25 N LIG 1 4.135 1.007 2.794 0.00 0.00 -0.251 N ATOM 26 H LIG 1 4.856 1.225 3.470 0.00 0.00 +0.158 HD ATOM 27 O LIG 1 2.857 0.842 4.643 0.00 0.00 -0.226 OA BRANCH 25 28 ATOM 28 C LIG 1 4.508 1.013 1.435 0.00 0.00 +0.040 A ATOM 29 C LIG 1 5.840 1.358 1.153 0.00 0.00 +0.069 A ATOM 30 C LIG 1 6.315 1.401 -0.165 0.00 0.00 +0.132 A ATOM 31 C LIG 1 5.444 1.125 -1.228 0.00 0.00 -0.008 A ATOM 32 C LIG 1 5.913 1.198 -2.655 0.00 0.00 +0.047 C ATOM 33 C LIG 1 4.121 0.769 -0.946 0.00 0.00 +0.009 A ATOM 34 C LIG 1 3.660 0.707 0.373 0.00 0.00 +0.024 A BRANCH 30 35 ATOM 35 O LIG 1 7.595 1.746 -0.511 0.00 0.00 -0.434 OA BRANCH 35 36 ATOM 36 C LIG 1 8.600 1.437 0.440 0.00 0.00 +0.541 C ATOM 37 F LIG 1 8.611 2.396 1.399 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.795 1.512 -0.197 0.00 0.00 -0.166 F ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 8