REMARK Name = BDB051019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.092 -0.428 2.415 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.367 -0.414 2.368 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.780 -0.446 1.429 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.172 -0.029 3.408 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.729 0.242 4.526 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.679 0.055 3.093 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -3.975 1.243 2.296 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -4.662 1.900 2.641 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -3.631 1.400 0.992 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -2.920 0.631 0.367 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.196 2.533 0.524 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.980 2.953 -0.848 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -2.497 3.237 -1.118 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -4.761 4.268 -0.984 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.556 1.935 -1.839 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -4.218 -1.268 2.522 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -5.730 -1.312 2.495 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.452 -1.671 3.642 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.847 -1.690 3.621 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.532 -1.349 2.457 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.823 -0.990 1.311 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.428 -0.973 1.329 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 1.937 -0.554 0.777 0.00 0.00 -0.308 N ATOM 24 H LIG 1 2.498 -0.333 1.592 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 0.626 -0.920 1.050 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.059 -1.581 0.276 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 2.665 -1.105 -0.397 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 4.169 -0.729 -0.220 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 O LIG 1 4.339 0.703 -0.188 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 3.512 1.075 0.175 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 5.183 -1.400 -1.164 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 5.281 -0.803 -2.582 0.00 0.00 +0.244 C ATOM 33 N LIG 1 5.455 0.561 -2.639 0.00 0.00 -0.313 N ATOM 34 H LIG 1 5.179 1.069 -1.797 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 5.287 -1.530 -3.574 0.00 0.00 -0.273 OA BRANCH 33 36 ATOM 36 C LIG 1 5.426 1.264 -3.903 0.00 0.00 +0.105 C BRANCH 36 37 ATOM 37 C LIG 1 5.989 2.674 -3.786 0.00 0.00 +0.030 C BRANCH 37 38 ATOM 38 C LIG 1 7.490 2.676 -3.496 0.00 0.00 +0.122 C BRANCH 38 39 ATOM 39 C LIG 1 8.032 4.078 -3.443 0.00 0.00 +0.305 C ATOM 40 O LIG 1 7.398 5.118 -3.474 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 9.375 4.096 -3.343 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 9.601 5.050 -3.331 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 O LIG 1 4.937 -2.804 -1.210 0.00 0.00 -0.380 OA ATOM 44 H LIG 1 5.288 -3.108 -2.074 0.00 0.00 +0.211 HD ENDBRANCH 31 43 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 45 ATOM 45 C LIG 1 2.051 -0.569 -1.716 0.00 0.00 +0.028 C BRANCH 45 47 ATOM 46 C LIG 1 0.829 -2.659 -2.542 0.00 0.00 +0.007 C ATOM 47 C LIG 1 1.921 -1.629 -2.832 0.00 0.00 -0.015 C ATOM 48 C LIG 1 1.626 -0.943 -4.169 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 27 45 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 0.711 -1.244 3.568 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 0.076 -2.573 3.798 0.00 0.00 +0.038 A ATOM 51 N LIG 1 -0.830 -2.789 4.809 0.00 0.00 -0.348 N ATOM 52 H LIG 1 -1.171 -2.091 5.460 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -1.214 -4.096 4.747 0.00 0.00 +0.196 A ATOM 54 N LIG 1 -0.610 -4.728 3.767 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 0.184 -3.789 3.160 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 23