REMARK Name = BDB032776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.051 -2.645 1.670 0.00 0.00 -0.445 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.479 -1.521 2.219 0.00 0.00 +0.405 C ATOM 3 N LIG 1 1.798 -1.476 1.871 0.00 0.00 -0.251 N ATOM 4 H LIG 1 2.083 -2.243 1.279 0.00 0.00 +0.158 HD ATOM 5 O LIG 1 -0.147 -0.717 2.891 0.00 0.00 -0.226 OA BRANCH 3 6 ATOM 6 C LIG 1 2.757 -0.499 2.185 0.00 0.00 +0.040 A ATOM 7 C LIG 1 2.511 0.596 3.012 0.00 0.00 +0.069 A ATOM 8 C LIG 1 3.524 1.527 3.254 0.00 0.00 +0.129 A ATOM 9 C LIG 1 4.799 1.356 2.714 0.00 0.00 +0.051 A ATOM 10 C LIG 1 5.063 0.264 1.881 0.00 0.00 -0.028 A ATOM 11 C LIG 1 4.032 -0.659 1.628 0.00 0.00 +0.028 A BRANCH 8 12 ATOM 12 O LIG 1 3.252 2.567 4.101 0.00 0.00 -0.434 OA BRANCH 12 13 ATOM 13 C LIG 1 3.197 3.797 3.385 0.00 0.00 +0.541 C ATOM 14 F LIG 1 4.460 4.214 3.118 0.00 0.00 -0.166 F ATOM 15 F LIG 1 2.655 4.723 4.215 0.00 0.00 -0.166 F ENDBRANCH 12 13 ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 6.443 0.053 1.294 0.00 0.00 +0.120 C BRANCH 16 17 ATOM 17 N LIG 1 6.417 -0.140 -0.164 0.00 0.00 -0.294 NA ATOM 18 C LIG 1 6.102 1.105 -0.904 0.00 0.00 +0.113 C ATOM 19 C LIG 1 7.254 2.124 -0.949 0.00 0.00 +0.175 C ATOM 20 O LIG 1 8.453 1.535 -1.468 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 8.834 0.393 -0.694 0.00 0.00 +0.175 C ATOM 22 C LIG 1 7.711 -0.656 -0.661 0.00 0.00 +0.113 C ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -1.454 -2.849 1.894 0.00 0.00 +0.269 C BRANCH 23 31 ATOM 24 N LIG 1 -5.813 -0.198 -1.377 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -5.525 -0.502 -0.055 0.00 0.00 +0.248 C ATOM 26 O LIG 1 -6.218 -0.308 0.925 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -4.221 -1.173 -0.051 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -3.797 -1.306 -1.372 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -2.604 -1.940 -1.657 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -1.846 -2.434 -0.588 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.272 -2.285 0.754 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -3.494 -1.650 1.022 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.802 -0.702 -2.297 0.00 0.00 +0.144 C BRANCH 24 40 ATOM 34 O LIG 1 -10.311 0.875 -4.344 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -9.402 0.742 -3.533 0.00 0.00 +0.219 C ATOM 36 N LIG 1 -8.281 1.530 -3.592 0.00 0.00 -0.255 N ATOM 37 H LIG 1 -8.246 2.164 -4.380 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 -7.072 1.293 -2.978 0.00 0.00 +0.240 C ATOM 39 O LIG 1 -6.058 1.865 -3.374 0.00 0.00 -0.273 OA ATOM 40 C LIG 1 -7.113 0.315 -1.793 0.00 0.00 +0.163 C ATOM 41 C LIG 1 -8.076 -0.829 -2.116 0.00 0.00 +0.041 C ATOM 42 C LIG 1 -9.458 -0.266 -2.410 0.00 0.00 +0.098 C ENDBRANCH 24 40 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 9