REMARK Name = BDB044805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 0.028 -1.295 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.017 0.571 -0.728 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.940 1.016 0.176 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.200 0.728 -1.421 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -2.423 0.292 -2.542 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.245 1.481 -0.615 0.00 0.00 +0.098 C BRANCH 6 7 ATOM 7 C LIG 1 -4.478 1.810 -1.456 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 -5.425 2.832 -0.809 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -6.463 3.114 -1.759 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -6.046 3.351 -2.604 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -6.059 2.348 0.522 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -6.984 1.252 0.271 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -7.611 1.357 -0.520 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -7.379 0.373 1.229 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.873 0.278 2.335 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.428 -0.338 0.760 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.104 -1.310 1.597 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.217 -1.883 0.705 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.750 -0.637 2.814 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.165 -2.450 2.003 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.714 3.490 1.345 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -7.998 4.084 0.814 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -9.236 3.519 1.152 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.424 4.063 0.661 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.388 5.180 -0.169 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.165 5.758 -0.505 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.976 5.214 -0.015 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 0.048 -1.333 -2.006 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -0.654 -2.432 -1.170 0.00 0.00 -0.009 C ATOM 30 C LIG 1 0.081 -2.790 0.134 0.00 0.00 +0.003 C ATOM 31 C LIG 1 1.393 -3.533 -0.111 0.00 0.00 +0.000 C ATOM 32 C LIG 1 1.177 -4.783 -0.959 0.00 0.00 +0.000 C ATOM 33 C LIG 1 0.444 -4.475 -2.260 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -0.856 -3.707 -2.012 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 35 ATOM 35 C LIG 1 0.970 1.097 -2.163 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.230 1.398 -3.349 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.596 2.206 -3.745 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.374 0.675 -2.599 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.159 -0.644 -1.649 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.353 -0.892 -2.614 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.276 0.385 -1.423 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.230 1.019 -0.374 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.229 -0.943 -0.695 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 6.418 -0.086 -1.171 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.642 1.043 -0.415 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.097 1.188 0.427 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 7.037 -0.339 -2.201 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 7.759 1.920 -0.668 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 9.008 1.419 0.011 0.00 0.00 -0.030 A ATOM 50 C LIG 1 9.272 1.722 1.356 0.00 0.00 +0.010 A ATOM 51 C LIG 1 10.421 1.225 1.994 0.00 0.00 -0.033 A ATOM 52 C LIG 1 11.314 0.427 1.265 0.00 0.00 +0.005 A ATOM 53 C LIG 1 11.056 0.113 -0.068 0.00 0.00 +0.001 A ATOM 54 C LIG 1 9.907 0.601 -0.689 0.00 0.00 +0.005 A BRANCH 51 55 ATOM 55 C LIG 1 10.714 1.579 3.429 0.00 0.00 +0.113 C BRANCH 55 56 ATOM 56 N LIG 1 11.514 2.795 3.522 0.00 0.00 -0.326 NA ATOM 57 H LIG 1 11.033 3.541 3.022 0.00 0.00 +0.119 HD ATOM 58 H LIG 1 12.385 2.648 3.013 0.00 0.00 +0.119 HD ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 59 ATOM 59 C LIG 1 5.553 -2.444 -0.730 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 6.393 -4.495 0.454 0.00 0.00 +0.007 C ATOM 61 C LIG 1 6.224 -2.976 0.554 0.00 0.00 -0.015 C ATOM 62 C LIG 1 7.578 -2.327 0.842 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 43 59 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 25