REMARK Name = BDB044098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.081 0.634 -1.351 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.678 0.778 -0.016 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.715 1.708 0.390 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.454 -0.214 0.547 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.515 -1.355 0.091 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.230 0.201 1.814 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.274 -0.802 2.051 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.951 -1.765 1.993 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.555 -0.585 1.568 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.901 0.493 1.090 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.536 -1.750 1.826 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.422 -1.322 2.917 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.049 -1.367 3.856 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.434 -0.407 2.840 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.869 0.119 3.854 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.864 -0.187 1.579 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.844 0.841 1.290 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.068 0.749 -0.227 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.177 0.577 2.000 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.283 2.234 1.614 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.236 -2.204 0.539 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.411 -3.228 -0.209 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.671 -4.599 -0.052 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.886 -5.547 -0.711 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.832 -5.135 -1.524 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.567 -3.777 -1.687 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.355 -2.826 -1.037 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.301 0.312 3.032 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -1.672 1.661 3.148 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -2.365 2.786 3.528 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -3.343 2.842 3.783 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -1.495 3.838 3.482 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -0.295 3.453 3.115 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -0.383 2.100 2.938 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 -0.827 2.048 -1.936 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -0.607 2.098 -3.469 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -1.406 3.249 -4.104 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -0.916 4.634 -3.677 0.00 0.00 +0.000 C ATOM 39 C LIG 1 0.596 4.704 -3.472 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.327 3.627 -4.259 0.00 0.00 +0.000 C ATOM 41 C LIG 1 0.883 2.217 -3.857 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 42 ATOM 42 C LIG 1 0.131 -0.341 -1.349 0.00 0.00 +0.143 C BRANCH 42 43 ATOM 43 O LIG 1 0.517 -0.616 -2.701 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 1.108 -1.399 -2.654 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 1.336 0.173 -0.552 0.00 0.00 +0.129 C BRANCH 45 48 ATOM 46 N LIG 1 3.627 -0.357 0.002 0.00 0.00 -0.304 N ATOM 47 H LIG 1 3.626 0.527 0.504 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 2.471 -0.831 -0.563 0.00 0.00 +0.216 C ATOM 49 O LIG 1 2.374 -1.949 -1.061 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 C LIG 1 4.864 -1.129 0.069 0.00 0.00 +0.159 C BRANCH 50 51 ATOM 51 C LIG 1 5.567 -0.759 1.393 0.00 0.00 +0.234 C ATOM 52 N LIG 1 6.609 -1.595 1.739 0.00 0.00 -0.310 N ATOM 53 H LIG 1 6.912 -2.296 1.077 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 5.228 0.214 2.067 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 7.522 -1.265 2.809 0.00 0.00 +0.139 C BRANCH 55 56 ATOM 56 C LIG 1 8.777 -0.645 2.251 0.00 0.00 -0.030 A ATOM 57 C LIG 1 9.914 -1.428 1.988 0.00 0.00 +0.010 A ATOM 58 C LIG 1 11.074 -0.856 1.442 0.00 0.00 -0.033 A ATOM 59 C LIG 1 11.072 0.513 1.139 0.00 0.00 +0.005 A ATOM 60 C LIG 1 9.945 1.296 1.386 0.00 0.00 +0.001 A ATOM 61 C LIG 1 8.803 0.721 1.938 0.00 0.00 +0.005 A BRANCH 58 62 ATOM 62 C LIG 1 12.289 -1.704 1.148 0.00 0.00 +0.113 C BRANCH 62 63 ATOM 63 N LIG 1 13.495 -1.152 1.751 0.00 0.00 -0.326 NA ATOM 64 H LIG 1 14.270 -1.796 1.610 0.00 0.00 +0.119 HD ATOM 65 H LIG 1 13.356 -1.077 2.757 0.00 0.00 +0.119 HD ENDBRANCH 62 63 ENDBRANCH 58 62 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 66 ATOM 66 C LIG 1 5.799 -0.803 -1.112 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 67 C LIG 1 5.372 -2.891 -2.512 0.00 0.00 +0.007 C ATOM 68 C LIG 1 5.358 -1.360 -2.482 0.00 0.00 -0.015 C ATOM 69 C LIG 1 6.281 -0.823 -3.580 0.00 0.00 +0.007 C ENDBRANCH 66 68 ENDBRANCH 50 66 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 25