REMARK Name = BDB032781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.711 -1.505 -1.973 0.00 0.00 +0.405 C ATOM 2 N LIG 1 1.685 -0.760 -1.373 0.00 0.00 -0.251 N ATOM 3 H LIG 1 1.330 0.075 -0.928 0.00 0.00 +0.158 HD ATOM 4 O LIG 1 0.830 -2.554 -2.586 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 3.064 -1.017 -1.298 0.00 0.00 +0.040 A ATOM 6 C LIG 1 3.677 -2.144 -1.847 0.00 0.00 +0.069 A ATOM 7 C LIG 1 5.060 -2.338 -1.737 0.00 0.00 +0.129 A ATOM 8 C LIG 1 5.834 -1.397 -1.057 0.00 0.00 +0.051 A ATOM 9 C LIG 1 5.239 -0.257 -0.494 0.00 0.00 -0.028 A ATOM 10 C LIG 1 3.853 -0.076 -0.625 0.00 0.00 +0.028 A BRANCH 7 11 ATOM 11 O LIG 1 5.521 -3.489 -2.316 0.00 0.00 -0.434 OA BRANCH 11 12 ATOM 12 C LIG 1 6.925 -3.611 -2.462 0.00 0.00 +0.541 C ATOM 13 F LIG 1 7.482 -3.860 -1.252 0.00 0.00 -0.166 F ATOM 14 F LIG 1 7.159 -4.708 -3.228 0.00 0.00 -0.166 F ENDBRANCH 11 12 ENDBRANCH 7 11 BRANCH 9 15 ATOM 15 C LIG 1 6.082 0.767 0.240 0.00 0.00 +0.120 C BRANCH 15 16 ATOM 16 N LIG 1 6.836 0.173 1.342 0.00 0.00 -0.291 NA ATOM 17 C LIG 1 7.842 1.079 1.955 0.00 0.00 +0.085 C ATOM 18 C LIG 1 7.219 2.292 2.672 0.00 0.00 +0.179 C ATOM 19 O LIG 1 6.527 1.710 3.808 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 6.796 0.284 3.690 0.00 0.00 +0.134 C ATOM 21 C LIG 1 8.218 0.246 3.168 0.00 0.00 +0.054 C ATOM 22 C LIG 1 5.982 -0.235 2.490 0.00 0.00 +0.116 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 O LIG 1 -0.475 -0.871 -1.781 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.592 -1.557 -2.351 0.00 0.00 +0.269 C BRANCH 24 32 ATOM 25 N LIG 1 -6.456 1.010 0.194 0.00 0.00 -0.282 N ATOM 26 C LIG 1 -5.536 0.009 0.460 0.00 0.00 +0.248 C ATOM 27 O LIG 1 -5.490 -0.724 1.428 0.00 0.00 -0.270 OA ATOM 28 C LIG 1 -4.624 -0.045 -0.687 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -5.055 0.888 -1.628 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -4.369 1.042 -2.819 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -3.246 0.236 -3.044 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.820 -0.721 -2.091 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -3.522 -0.856 -0.884 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.268 1.601 -1.127 0.00 0.00 +0.144 C BRANCH 25 41 ATOM 35 O LIG 1 -11.602 2.118 1.793 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 -10.420 1.830 1.629 0.00 0.00 +0.219 C ATOM 37 N LIG 1 -9.465 2.807 1.514 0.00 0.00 -0.255 N ATOM 38 H LIG 1 -9.820 3.754 1.508 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 -8.184 2.657 1.031 0.00 0.00 +0.240 C ATOM 40 O LIG 1 -7.548 3.644 0.668 0.00 0.00 -0.273 OA ATOM 41 C LIG 1 -7.641 1.219 1.021 0.00 0.00 +0.163 C ATOM 42 C LIG 1 -8.762 0.259 0.616 0.00 0.00 +0.041 C ATOM 43 C LIG 1 -9.934 0.402 1.573 0.00 0.00 +0.098 C ENDBRANCH 25 41 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9