REMARK Name = BDB042086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.409 -2.202 0.451 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.802 -1.549 0.640 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.024 -2.349 0.648 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -3.209 -1.603 1.288 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.509 -0.268 0.716 0.00 0.00 -0.288 NA ATOM 6 C LIG 1 -2.358 0.272 -0.037 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -0.995 -0.096 0.580 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.491 -3.400 0.189 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.868 0.130 -0.608 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.373 0.541 0.622 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.903 1.250 1.454 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 4.044 -0.063 0.767 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.818 -0.883 -0.338 0.00 0.00 -0.017 A ATOM 14 C LIG 1 2.631 -1.585 -0.454 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.671 -1.431 0.559 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.926 -0.621 1.687 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.128 0.083 1.794 0.00 0.00 +0.014 A ATOM 18 C LIG 1 5.010 -0.868 -1.234 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 11.295 1.084 -0.684 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 10.081 0.906 -0.734 0.00 0.00 +0.219 C ATOM 21 N LIG 1 9.509 -0.222 -0.202 0.00 0.00 -0.255 N ATOM 22 H LIG 1 10.141 -0.866 0.254 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 8.200 -0.634 -0.303 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.870 -1.752 0.091 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 7.249 0.320 -1.041 0.00 0.00 +0.163 C ATOM 26 C LIG 1 7.738 1.763 -0.923 0.00 0.00 +0.041 C ATOM 27 C LIG 1 9.158 1.859 -1.457 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 15 BRANCH 5 28 ATOM 28 C LIG 1 -4.781 -0.233 -0.051 0.00 0.00 +0.123 C BRANCH 28 29 ATOM 29 C LIG 1 -6.030 -0.650 0.733 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.239 -0.319 2.078 0.00 0.00 +0.128 A ATOM 31 F LIG 1 -5.318 0.360 2.775 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -7.402 -0.698 2.748 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -8.392 -1.414 2.079 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -8.213 -1.749 0.740 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.046 -1.368 0.071 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.045 1.080 -0.793 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -5.159 2.308 -0.132 0.00 0.00 +0.128 A ATOM 38 F LIG 1 -5.006 2.389 1.196 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -5.415 3.489 -0.828 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -5.566 3.462 -2.212 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -5.459 2.253 -2.895 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.202 1.071 -2.193 0.00 0.00 +0.008 A ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 5