REMARK Name = BDB055370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.026 1.575 2.654 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.177 0.241 1.638 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.920 0.609 2.742 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.024 -0.087 3.474 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.301 0.821 0.560 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.845 -0.892 1.887 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 1.889 -0.956 -0.382 0.00 0.00 +0.230 C ATOM 8 N LIG 1 1.134 -1.544 0.618 0.00 0.00 -0.303 N ATOM 9 H LIG 1 0.410 -2.184 0.291 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.555 0.064 -0.213 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 1.762 -1.697 -1.740 0.00 0.00 +0.138 C BRANCH 11 12 ATOM 12 N LIG 1 0.415 -1.469 -2.299 0.00 0.00 -0.320 NA ATOM 13 H LIG 1 0.277 -0.470 -2.457 0.00 0.00 +0.119 HD ATOM 14 H LIG 1 -0.312 -1.727 -1.628 0.00 0.00 +0.119 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 2.889 -1.313 -2.714 0.00 0.00 +0.032 C BRANCH 15 16 ATOM 16 C LIG 1 2.758 0.075 -3.356 0.00 0.00 +0.032 C BRANCH 16 18 ATOM 17 C LIG 1 4.104 0.466 -5.423 0.00 0.00 +0.007 C ATOM 18 C LIG 1 4.015 0.503 -4.084 0.00 0.00 -0.080 C ATOM 19 C LIG 1 5.154 0.999 -3.236 0.00 0.00 +0.038 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 20 ATOM 20 C LIG 1 2.041 -0.332 2.672 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 3.239 -1.279 2.791 0.00 0.00 +0.023 C BRANCH 21 22 ATOM 22 C LIG 1 4.332 -0.729 3.714 0.00 0.00 +0.115 C BRANCH 22 23 ATOM 23 N LIG 1 4.727 0.608 3.332 0.00 0.00 -0.356 N ATOM 24 H LIG 1 4.193 1.362 3.748 0.00 0.00 +0.162 HD BRANCH 23 25 ATOM 25 C LIG 1 5.634 1.026 2.432 0.00 0.00 +0.188 C ATOM 26 N LIG 1 5.724 2.270 2.110 0.00 0.00 -0.269 NA ATOM 27 H LIG 1 6.523 2.303 1.458 0.00 0.00 +0.190 HD BRANCH 25 28 ATOM 28 N LIG 1 6.462 0.116 1.890 0.00 0.00 -0.370 N ATOM 29 H LIG 1 5.929 -0.635 1.463 0.00 0.00 +0.159 HD ATOM 30 H LIG 1 6.974 -0.361 2.629 0.00 0.00 +0.159 HD ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -3.200 0.876 1.934 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -3.054 0.734 0.566 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.098 0.837 0.221 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.138 0.385 2.560 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -3.876 -0.234 -0.160 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 C LIG 1 -3.250 -1.640 0.034 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -4.160 -2.667 -0.003 0.00 0.00 -0.301 N ATOM 38 H LIG 1 -5.137 -2.469 -0.220 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -2.038 -1.824 0.178 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -3.806 -4.077 0.143 0.00 0.00 +0.179 C ATOM 41 C LIG 1 -3.601 -4.442 1.605 0.00 0.00 +0.040 C BRANCH 40 42 ATOM 42 C LIG 1 -4.941 -4.918 -0.444 0.00 0.00 +0.327 C ATOM 43 O LIG 1 -6.073 -4.491 -0.646 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O LIG 1 -4.520 -6.188 -0.697 0.00 0.00 -0.467 OA ATOM 45 C LIG 1 -5.522 -7.018 -1.285 0.00 0.00 +0.280 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 C LIG 1 -3.916 0.116 -1.653 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -4.963 -0.650 -2.423 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -6.322 -0.339 -2.270 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -7.295 -1.066 -2.957 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.922 -2.107 -3.803 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.573 -2.420 -3.970 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.596 -1.694 -3.285 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 35 46 ENDBRANCH 32 35 ENDBRANCH 1 31 BRANCH 1 53 ATOM 53 C LIG 1 -1.648 2.948 2.068 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -0.548 3.646 2.884 0.00 0.00 +0.000 C BRANCH 54 55 ATOM 55 C LIG 1 0.453 4.451 2.037 0.00 0.00 -0.018 C BRANCH 55 56 ATOM 56 C LIG 1 1.333 3.526 1.187 0.00 0.00 -0.076 C BRANCH 56 57 ATOM 57 N LIG 1 2.622 4.177 0.674 0.00 0.00 +0.374 N ATOM 58 C LIG 1 3.370 3.092 -0.125 0.00 0.00 -0.093 C ATOM 59 C LIG 1 2.337 5.348 -0.241 0.00 0.00 -0.093 C ATOM 60 C LIG 1 3.536 4.603 1.820 0.00 0.00 -0.093 C ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 27