REMARK Name = BDB000887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.548 0.418 -0.687 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -2.088 -0.872 -0.379 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -0.750 -1.052 -0.026 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.151 0.045 0.021 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.329 1.331 -0.258 0.00 0.00 +0.080 A ATOM 6 N LIG 1 0.440 2.420 -0.201 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 1.716 2.241 0.150 0.00 0.00 +0.223 A ATOM 8 N LIG 1 2.298 1.073 0.435 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.527 -0.031 0.334 0.00 0.00 +0.135 A ATOM 10 C LIG 1 -1.663 1.495 -0.610 0.00 0.00 +0.078 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 -3.017 -1.877 -0.451 0.00 0.00 -0.491 OA ATOM 12 C LIG 1 -2.599 -3.202 -0.159 0.00 0.00 +0.277 C ENDBRANCH 2 11 BRANCH 9 13 ATOM 13 N LIG 1 2.113 -1.300 0.604 0.00 0.00 -0.284 N ATOM 14 H LIG 1 1.727 -2.017 -0.002 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.381 -1.512 1.042 0.00 0.00 +0.120 A ATOM 16 N LIG 1 4.184 -0.519 1.536 0.00 0.00 -0.264 N ATOM 17 H LIG 1 3.944 0.465 1.605 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 5.417 -0.937 1.883 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.386 -2.253 1.625 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.135 -2.658 1.103 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 6.601 -3.083 1.857 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.580 -2.971 0.699 0.00 0.00 +0.223 C ATOM 23 N LIG 1 7.932 -1.666 0.402 0.00 0.00 -0.283 N ATOM 24 H LIG 1 7.419 -0.937 0.908 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 8.013 -3.980 0.146 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 8.830 -1.208 -0.583 0.00 0.00 +0.072 A ATOM 27 C LIG 1 8.957 0.177 -0.744 0.00 0.00 +0.179 A ATOM 28 F LIG 1 8.235 1.003 0.028 0.00 0.00 -0.201 F ATOM 29 C LIG 1 9.820 0.709 -1.696 0.00 0.00 +0.160 A ATOM 30 F LIG 1 9.923 2.037 -1.844 0.00 0.00 -0.202 F ATOM 31 C LIG 1 10.576 -0.127 -2.507 0.00 0.00 +0.041 A ATOM 32 C LIG 1 10.465 -1.509 -2.355 0.00 0.00 +0.005 A ATOM 33 C LIG 1 9.595 -2.049 -1.396 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 34 ATOM 34 O LIG 1 -3.868 0.509 -1.040 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.445 1.774 -1.363 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -4.924 2.515 -0.113 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -5.924 1.710 0.729 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -7.178 1.486 -0.009 0.00 0.00 -0.300 NA BRANCH 38 40 ATOM 39 C LIG 1 -7.842 -0.716 1.095 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -7.478 0.052 -0.173 0.00 0.00 +0.081 C ENDBRANCH 38 40 BRANCH 38 41 ATOM 41 C LIG 1 -8.322 2.229 0.548 0.00 0.00 +0.112 C BRANCH 41 42 ATOM 42 C LIG 1 -8.218 3.750 0.368 0.00 0.00 +0.171 C BRANCH 42 43 ATOM 43 O LIG 1 -9.394 4.373 0.879 0.00 0.00 -0.394 OA ATOM 44 H LIG 1 -9.307 5.325 0.702 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 15