REMARK Name = BDB044555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.193 -1.553 -0.763 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.395 -0.394 -0.877 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.651 -1.533 -0.609 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.075 -2.240 -0.027 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.885 0.610 -1.374 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.869 -0.486 -0.447 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 5.928 0.363 -1.539 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.641 0.559 -1.107 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.321 1.520 -0.973 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 6.452 -0.752 -1.571 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 6.748 1.636 -1.846 0.00 0.00 +0.163 C BRANCH 11 14 ATOM 12 C LIG 1 4.609 4.562 -3.078 0.00 0.00 +0.109 C ATOM 13 C LIG 1 5.042 3.462 -2.147 0.00 0.00 +0.211 C ATOM 14 N LIG 1 6.039 2.658 -2.639 0.00 0.00 -0.304 N ATOM 15 H LIG 1 6.529 2.982 -3.460 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.528 3.304 -1.045 0.00 0.00 -0.276 OA ENDBRANCH 11 14 BRANCH 11 17 ATOM 17 C LIG 1 7.366 2.164 -0.538 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 8.364 3.280 -0.755 0.00 0.00 -0.045 A ATOM 19 C LIG 1 9.651 3.002 -1.237 0.00 0.00 +0.004 A ATOM 20 C LIG 1 10.558 4.039 -1.457 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.190 5.362 -1.200 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.917 5.645 -0.708 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.008 4.609 -0.485 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 24 ATOM 24 C LIG 1 3.953 -0.370 1.083 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 5.280 -0.776 1.630 0.00 0.00 +0.061 A ATOM 26 N LIG 1 6.179 0.170 2.068 0.00 0.00 -0.241 NA ATOM 27 C LIG 1 7.231 -0.502 2.471 0.00 0.00 +0.196 A ATOM 28 N LIG 1 7.057 -1.848 2.315 0.00 0.00 -0.351 N ATOM 29 H LIG 1 7.728 -2.560 2.554 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 5.803 -2.041 1.796 0.00 0.00 +0.107 A ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -0.293 -2.989 -1.070 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 -0.511 -3.940 0.129 0.00 0.00 -0.009 C ATOM 33 C LIG 1 0.800 -4.353 0.825 0.00 0.00 +0.003 C ATOM 34 C LIG 1 0.703 -5.688 1.571 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -0.708 -5.978 2.061 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -1.710 -6.032 0.907 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -1.289 -5.191 -0.305 0.00 0.00 +0.003 C ENDBRANCH 31 32 ENDBRANCH 1 31 BRANCH 1 38 ATOM 38 C LIG 1 -0.512 -0.847 0.440 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 -0.023 0.496 0.593 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 0.345 0.801 -0.261 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -2.036 -0.780 0.283 0.00 0.00 +0.129 C BRANCH 41 42 ATOM 42 C LIG 1 -2.752 -0.638 1.612 0.00 0.00 +0.216 C ATOM 43 N LIG 1 -4.119 -0.595 1.597 0.00 0.00 -0.304 N ATOM 44 H LIG 1 -4.506 -0.327 2.495 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -2.187 -0.613 2.701 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 -5.019 -0.652 0.447 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C LIG 1 -5.311 0.771 -0.082 0.00 0.00 +0.234 C ATOM 48 N LIG 1 -5.998 0.787 -1.284 0.00 0.00 -0.302 N ATOM 49 H LIG 1 -5.929 -0.042 -1.859 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 -4.926 1.796 0.479 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 -6.278 2.023 -2.021 0.00 0.00 +0.163 C BRANCH 51 52 ATOM 52 C LIG 1 -4.964 2.747 -2.374 0.00 0.00 +0.231 C ATOM 53 O LIG 1 -4.274 2.409 -3.338 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -4.505 3.671 -1.475 0.00 0.00 -0.328 N ATOM 55 H LIG 1 -3.533 3.919 -1.595 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 -4.736 3.459 -0.499 0.00 0.00 +0.145 HD ENDBRANCH 51 52 BRANCH 51 57 ATOM 57 C LIG 1 -7.453 2.901 -1.540 0.00 0.00 +0.067 C BRANCH 57 58 ATOM 58 C LIG 1 -7.554 3.296 -0.087 0.00 0.00 -0.045 A ATOM 59 C LIG 1 -8.088 2.411 0.860 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -8.175 2.777 2.205 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -7.740 4.037 2.616 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -7.231 4.934 1.678 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -7.144 4.566 0.333 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 51 57 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 64 ATOM 64 C LIG 1 -6.331 -1.369 0.820 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 -6.248 -2.903 0.992 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -5.399 -3.340 2.182 0.00 0.00 +0.007 C ATOM 67 C LIG 1 -5.780 -3.613 -0.281 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 46 64 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 23