REMARK Name = BDB033854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.105 -0.363 -0.300 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.243 -0.489 0.467 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.641 -1.415 0.564 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.336 0.725 -0.671 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.144 0.646 0.697 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 3.300 0.480 -0.331 0.00 0.00 +0.234 C ATOM 7 N LIG 1 4.573 0.804 0.086 0.00 0.00 -0.303 N ATOM 8 H LIG 1 4.765 0.875 1.073 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.084 0.095 -1.483 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 5.726 0.444 -0.733 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 6.906 1.399 -0.516 0.00 0.00 -0.023 A ATOM 12 C LIG 1 6.713 2.707 -0.028 0.00 0.00 +0.008 A ATOM 13 C LIG 1 7.792 3.583 0.128 0.00 0.00 +0.038 A ATOM 14 C LIG 1 9.069 3.169 -0.221 0.00 0.00 +0.123 A ATOM 15 F LIG 1 10.101 4.010 -0.072 0.00 0.00 -0.205 F ATOM 16 C LIG 1 9.288 1.899 -0.737 0.00 0.00 +0.038 A ATOM 17 C LIG 1 8.211 1.024 -0.895 0.00 0.00 +0.008 A ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 6.036 -1.031 -0.453 0.00 0.00 -0.023 A ATOM 19 C LIG 1 6.631 -1.447 0.754 0.00 0.00 +0.008 A ATOM 20 C LIG 1 6.857 -2.803 1.001 0.00 0.00 +0.038 A ATOM 21 C LIG 1 6.479 -3.747 0.053 0.00 0.00 +0.123 A ATOM 22 F LIG 1 6.691 -5.047 0.296 0.00 0.00 -0.205 F ATOM 23 C LIG 1 5.877 -3.362 -1.139 0.00 0.00 +0.038 A ATOM 24 C LIG 1 5.654 -2.008 -1.392 0.00 0.00 +0.008 A ENDBRANCH 10 18 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 2.534 0.656 2.182 0.00 0.00 +0.032 C BRANCH 25 26 ATOM 26 C LIG 1 2.952 2.038 2.712 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 C LIG 1 1.760 2.983 2.911 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 2.164 4.388 3.365 0.00 0.00 +0.077 C BRANCH 28 29 ATOM 29 N LIG 1 2.762 4.410 4.693 0.00 0.00 -0.330 NA ATOM 30 H LIG 1 3.608 3.846 4.718 0.00 0.00 +0.118 HD ATOM 31 H LIG 1 2.119 3.994 5.368 0.00 0.00 +0.118 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 -0.584 -1.700 -0.666 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 C LIG 1 0.063 -2.336 -1.905 0.00 0.00 +0.018 C ATOM 34 C LIG 1 -0.752 -3.492 -2.496 0.00 0.00 +0.006 C ATOM 35 C LIG 1 0.232 -4.218 -3.405 0.00 0.00 +0.000 C ATOM 36 C LIG 1 1.616 -3.955 -2.817 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.400 -3.027 -1.625 0.00 0.00 +0.006 C ENDBRANCH 32 33 BRANCH 32 39 ATOM 38 C LIG 1 -2.909 -1.415 0.109 0.00 0.00 +0.234 C ATOM 39 N LIG 1 -1.986 -1.366 -0.915 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -2.140 -0.672 -1.639 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 -2.663 -1.907 1.210 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 -4.258 -0.745 -0.209 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -6.003 -2.455 0.122 0.00 0.00 +0.213 C ATOM 44 N LIG 1 -5.270 -1.399 0.623 0.00 0.00 -0.304 N ATOM 45 H LIG 1 -5.052 -1.439 1.612 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -5.973 -2.804 -1.052 0.00 0.00 -0.276 OA BRANCH 43 48 ATOM 47 C LIG 1 -7.733 -4.223 0.610 0.00 0.00 +0.013 C ATOM 48 C LIG 1 -6.846 -3.134 1.185 0.00 0.00 +0.092 C ENDBRANCH 43 48 ENDBRANCH 42 44 BRANCH 42 49 ATOM 49 C LIG 1 -4.140 0.755 0.100 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -5.340 1.543 -0.369 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -6.413 1.796 0.498 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -7.548 2.503 0.067 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -7.607 2.967 -1.267 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -8.744 3.669 -1.701 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -9.808 3.912 -0.831 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -9.749 3.454 0.482 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -6.532 2.711 -2.130 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -8.627 2.755 0.929 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -5.410 2.006 -1.688 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 42 49 ENDBRANCH 38 42 ENDBRANCH 32 39 ENDBRANCH 1 32 TORSDOF 18