REMARK Name = BDB044405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 -0.630 -0.551 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.532 -0.012 0.067 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.370 0.893 0.497 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.818 -0.471 -0.105 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.078 -1.546 -0.644 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.907 0.497 0.390 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.193 0.064 -0.142 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.372 -0.935 -0.112 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.191 0.953 -0.455 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.026 2.170 -0.384 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.528 0.302 -0.872 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.536 1.347 -1.014 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.349 2.074 -1.693 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.165 1.833 0.095 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.182 1.282 1.185 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.733 3.021 -0.212 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.363 3.823 0.818 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.868 5.075 0.085 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.563 3.106 1.445 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.341 4.254 1.877 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.408 -0.571 -2.133 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.889 0.127 -3.370 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.768 0.799 -4.229 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.288 1.443 -5.370 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.926 1.417 -5.665 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.043 0.750 -4.819 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.520 0.106 -3.677 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.921 0.666 1.918 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -3.535 -0.492 2.674 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -4.890 -0.458 3.036 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.468 -1.528 3.721 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.697 -2.639 4.055 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.349 -2.683 3.699 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.771 -1.617 3.010 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.012 0.151 -1.840 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -0.025 0.095 -2.983 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -0.184 -1.316 -3.555 0.00 0.00 +0.007 C ATOM 38 C LIG 1 0.392 1.052 -4.104 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 39 ATOM 39 C LIG 1 1.836 -0.590 0.438 0.00 0.00 +0.213 C BRANCH 39 40 ATOM 40 C LIG 1 1.795 -1.779 1.423 0.00 0.00 +0.349 C ATOM 41 F LIG 1 0.654 -1.764 2.161 0.00 0.00 -0.192 F ATOM 42 F LIG 1 1.780 -2.946 0.708 0.00 0.00 -0.192 F BRANCH 40 45 ATOM 43 N LIG 1 3.983 -2.698 2.076 0.00 0.00 -0.304 N ATOM 44 H LIG 1 3.797 -3.368 1.337 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 3.047 -1.703 2.306 0.00 0.00 +0.286 C ATOM 46 O LIG 1 3.229 -0.776 3.097 0.00 0.00 -0.269 OA BRANCH 43 47 ATOM 47 C LIG 1 5.299 -2.670 2.687 0.00 0.00 +0.096 C BRANCH 47 49 ATOM 48 C LIG 1 6.002 -1.075 0.793 0.00 0.00 -0.015 C ATOM 49 C LIG 1 6.194 -1.676 1.984 0.00 0.00 -0.008 C BRANCH 48 50 ATOM 50 C LIG 1 6.883 0.010 0.204 0.00 0.00 +0.124 C BRANCH 50 51 ATOM 51 C LIG 1 8.197 -0.608 -0.264 0.00 0.00 +0.314 C ATOM 52 O LIG 1 9.156 -0.853 0.457 0.00 0.00 -0.250 OA BRANCH 51 54 ATOM 53 C LIG 1 9.332 -1.463 -2.124 0.00 0.00 +0.280 C ATOM 54 O LIG 1 8.135 -0.888 -1.600 0.00 0.00 -0.468 OA ENDBRANCH 51 54 ENDBRANCH 50 51 BRANCH 50 55 ATOM 55 C LIG 1 7.140 1.170 1.185 0.00 0.00 +0.054 C BRANCH 55 56 ATOM 56 C LIG 1 7.625 2.422 0.489 0.00 0.00 -0.046 A ATOM 57 C LIG 1 6.708 3.330 -0.057 0.00 0.00 +0.003 A ATOM 58 C LIG 1 7.156 4.482 -0.706 0.00 0.00 +0.000 A ATOM 59 C LIG 1 8.523 4.734 -0.818 0.00 0.00 +0.000 A ATOM 60 C LIG 1 9.442 3.835 -0.281 0.00 0.00 +0.000 A ATOM 61 C LIG 1 8.997 2.683 0.370 0.00 0.00 +0.003 A ENDBRANCH 55 56 ENDBRANCH 50 55 ENDBRANCH 48 50 ENDBRANCH 47 49 BRANCH 47 62 ATOM 62 C LIG 1 5.900 -4.079 2.859 0.00 0.00 +0.029 C BRANCH 62 63 ATOM 63 C LIG 1 6.123 -4.948 1.600 0.00 0.00 -0.015 C ATOM 64 C LIG 1 6.423 -6.389 2.037 0.00 0.00 +0.007 C ATOM 65 C LIG 1 7.266 -4.460 0.711 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 47 62 ENDBRANCH 43 47 ENDBRANCH 40 45 ENDBRANCH 39 40 BRANCH 39 66 ATOM 66 O LIG 1 1.859 0.714 1.071 0.00 0.00 -0.383 OA ATOM 67 H LIG 1 2.469 0.670 1.837 0.00 0.00 +0.210 HD ENDBRANCH 39 66 ENDBRANCH 1 39 TORSDOF 26