REMARK Name = BDB030981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.295 0.637 0.022 0.00 0.00 +0.047 A ATOM 2 C LIG 1 4.049 0.335 -1.343 0.00 0.00 +0.063 A ATOM 3 C LIG 1 2.778 -0.201 -1.659 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.793 -0.463 -0.708 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.666 -1.017 -1.392 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.971 -1.030 -2.737 0.00 0.00 +0.093 A ATOM 7 C LIG 1 2.073 -0.172 0.637 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.246 -0.552 -2.885 0.00 0.00 -0.360 N ATOM 9 H LIG 1 2.723 -0.426 -3.770 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.314 0.376 0.984 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.615 -1.437 -0.848 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.122 -2.706 -1.006 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.358 -2.900 -0.435 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.032 -1.951 0.243 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.444 -0.758 0.370 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.257 -0.465 -0.159 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.432 -3.805 -1.724 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -1.006 -5.024 -1.497 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.454 -3.653 -3.078 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.874 -3.962 -1.377 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.059 0.265 1.069 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.576 1.120 0.815 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.516 0.312 1.005 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.026 0.663 -0.423 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -6.344 1.322 -0.491 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -6.204 2.333 -0.511 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -7.161 0.986 0.672 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -6.534 1.510 1.966 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -5.009 1.371 1.998 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 6.020 1.540 1.607 0.00 0.00 +0.404 C ATOM 31 N LIG 1 5.533 1.222 0.370 0.00 0.00 -0.251 N ATOM 32 H LIG 1 6.152 1.520 -0.376 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 5.513 1.335 2.698 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 7.864 2.537 2.651 0.00 0.00 +0.282 C ATOM 35 O LIG 1 7.229 2.142 1.434 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 5.113 0.487 -2.397 0.00 0.00 +0.375 C ATOM 37 F LIG 1 4.611 0.595 -3.662 0.00 0.00 -0.204 F ATOM 38 F LIG 1 5.902 1.586 -2.220 0.00 0.00 -0.204 F ENDBRANCH 2 36 TORSDOF 7