REMARK Name = BDB043857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.663 0.323 0.946 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.853 -0.101 0.192 0.00 0.00 -0.227 N ATOM 3 C LIG 1 -1.988 -1.439 -0.157 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -1.020 -2.147 -0.445 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -3.384 -2.058 0.148 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -4.514 -1.144 0.359 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -4.902 -1.117 1.295 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -5.298 -0.467 -0.522 0.00 0.00 +0.228 C ATOM 9 O LIG 1 -6.322 0.070 -0.091 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -4.972 -0.419 -2.009 0.00 0.00 +0.178 C ATOM 11 N LIG 1 -3.538 -0.473 -2.327 0.00 0.00 -0.298 NA ATOM 12 H LIG 1 -3.453 -0.615 -3.336 0.00 0.00 +0.123 HD ATOM 13 C LIG 1 -2.756 0.745 -1.994 0.00 0.00 +0.142 C ATOM 14 C LIG 1 -2.542 0.919 -0.464 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -2.916 1.922 0.149 0.00 0.00 -0.273 OA BRANCH 5 16 ATOM 16 C LIG 1 -3.691 -3.295 -0.720 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.642 -4.258 -0.039 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.028 -4.134 -0.201 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.896 -5.011 0.450 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.389 -6.017 1.269 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.013 -6.149 1.438 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.142 -5.273 0.789 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 5 16 BRANCH 13 23 ATOM 23 C LIG 1 -3.320 2.022 -2.652 0.00 0.00 +0.031 C BRANCH 23 24 ATOM 24 C LIG 1 -2.328 3.207 -2.705 0.00 0.00 -0.015 C ATOM 25 C LIG 1 -1.195 2.967 -3.705 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -3.075 4.491 -3.080 0.00 0.00 +0.007 C ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 1 2 BRANCH 1 29 ATOM 27 N LIG 1 1.797 0.390 0.550 0.00 0.00 -0.302 N ATOM 28 H LIG 1 1.935 0.033 1.488 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 0.548 0.384 -0.028 0.00 0.00 +0.235 C ATOM 30 O LIG 1 0.405 0.536 -1.242 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.018 0.525 -0.244 0.00 0.00 +0.163 C BRANCH 31 34 ATOM 32 N LIG 1 4.980 -0.903 -0.639 0.00 0.00 -0.314 N ATOM 33 H LIG 1 4.782 -0.729 -1.617 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 3.995 -0.547 0.263 0.00 0.00 +0.234 C ATOM 35 O LIG 1 3.918 -1.009 1.402 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 5.876 -2.004 -0.335 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 C LIG 1 7.039 -2.055 -1.323 0.00 0.00 +0.022 C BRANCH 37 39 ATOM 38 C LIG 1 8.716 -3.164 0.243 0.00 0.00 +0.007 C ATOM 39 C LIG 1 8.024 -3.221 -1.119 0.00 0.00 -0.016 C ATOM 40 C LIG 1 7.361 -4.583 -1.325 0.00 0.00 +0.007 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 34 BRANCH 31 41 ATOM 41 C LIG 1 3.666 1.910 -0.083 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 2.813 3.022 -0.613 0.00 0.00 -0.020 A ATOM 43 C LIG 1 1.836 3.777 0.116 0.00 0.00 +0.003 A ATOM 44 C LIG 1 1.236 4.660 -0.782 0.00 0.00 +0.047 A ATOM 45 C LIG 1 0.205 5.532 -0.413 0.00 0.00 +0.026 A ATOM 46 C LIG 1 -0.227 5.500 0.916 0.00 0.00 +0.002 A ATOM 47 C LIG 1 0.360 4.640 1.840 0.00 0.00 +0.001 A ATOM 48 N LIG 1 1.846 4.475 -2.000 0.00 0.00 -0.360 N ATOM 49 H LIG 1 1.606 4.982 -2.840 0.00 0.00 +0.165 HD ATOM 50 C LIG 1 1.392 3.776 1.455 0.00 0.00 +0.010 A ATOM 51 C LIG 1 2.797 3.494 -1.911 0.00 0.00 +0.087 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 27 31 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 -0.459 -0.548 2.204 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C LIG 1 0.050 0.234 3.426 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C LIG 1 -1.036 1.111 4.063 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C LIG 1 -0.520 1.968 5.222 0.00 0.00 +0.077 C BRANCH 55 56 ATOM 56 N LIG 1 -0.051 1.178 6.354 0.00 0.00 -0.330 NA ATOM 57 H LIG 1 -0.757 0.493 6.617 0.00 0.00 +0.118 HD ATOM 58 H LIG 1 0.780 0.651 6.095 0.00 0.00 +0.118 HD ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 18