REMARK Name = BDB055550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.559 1.115 0.982 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.642 0.644 1.879 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.695 1.448 0.275 0.00 0.00 +0.236 C ATOM 4 O LIG 1 -1.687 2.216 -0.687 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.971 0.750 0.770 0.00 0.00 +0.185 C BRANCH 5 6 ATOM 6 N LIG 1 -4.124 1.536 0.337 0.00 0.00 -0.301 N ATOM 7 H LIG 1 -4.000 2.014 -0.552 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.394 1.200 0.744 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.603 0.353 1.612 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.521 1.996 0.061 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.765 1.255 0.230 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.938 0.881 1.156 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.264 0.486 -0.775 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.974 0.607 -1.953 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.117 -0.420 -0.250 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.783 -1.383 -1.107 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.775 -2.319 -1.786 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.699 -0.688 -2.123 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.656 -2.214 -0.154 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.606 3.438 0.585 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.904 3.572 2.061 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -8.228 3.593 2.521 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.502 3.704 3.885 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.458 3.793 4.802 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.138 3.772 4.356 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.861 3.662 2.993 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -3.008 -0.699 0.254 0.00 0.00 +0.192 C BRANCH 27 28 ATOM 28 O LIG 1 -3.395 -0.714 -1.126 0.00 0.00 -0.373 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.617 -2.033 -1.619 0.00 0.00 +0.196 C BRANCH 29 30 ATOM 30 C LIG 1 -4.391 -1.988 -2.907 0.00 0.00 -0.004 A ATOM 31 C LIG 1 -5.134 -3.093 -3.316 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.849 -3.156 -4.464 0.00 0.00 -0.263 NA ATOM 33 C LIG 1 -5.828 -2.055 -5.246 0.00 0.00 +0.111 A ATOM 34 C LIG 1 -5.114 -0.908 -4.944 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.378 -0.882 -3.763 0.00 0.00 +0.009 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 36 ATOM 36 C LIG 1 0.738 1.737 0.743 0.00 0.00 +0.102 C BRANCH 36 37 ATOM 37 C LIG 1 0.786 3.214 1.208 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 0.765 3.524 2.720 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -0.561 3.176 3.393 0.00 0.00 +0.007 C ATOM 40 C LIG 1 1.054 5.016 2.935 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C LIG 1 1.860 0.864 1.359 0.00 0.00 +0.143 C BRANCH 41 42 ATOM 42 O LIG 1 1.474 0.487 2.694 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 2.278 0.090 3.096 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 2.082 -0.413 0.538 0.00 0.00 +0.129 C BRANCH 44 47 ATOM 45 N LIG 1 3.658 -2.223 0.218 0.00 0.00 -0.304 N ATOM 46 H LIG 1 3.380 -2.137 -0.754 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.300 -1.166 1.028 0.00 0.00 +0.216 C ATOM 48 O LIG 1 3.892 -0.873 2.065 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 C LIG 1 4.945 -2.877 0.431 0.00 0.00 +0.156 C ATOM 50 C LIG 1 4.900 -4.327 -0.028 0.00 0.00 +0.038 C BRANCH 49 53 ATOM 51 N LIG 1 7.296 -2.249 0.084 0.00 0.00 -0.308 N ATOM 52 H LIG 1 7.415 -2.556 1.046 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 6.004 -2.103 -0.378 0.00 0.00 +0.233 C ATOM 54 O LIG 1 5.717 -1.455 -1.384 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 8.392 -1.410 -0.431 0.00 0.00 +0.102 C BRANCH 55 56 ATOM 56 C LIG 1 8.333 -0.024 0.259 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 8.966 1.172 -0.487 0.00 0.00 -0.015 C ATOM 58 C LIG 1 10.487 1.105 -0.585 0.00 0.00 +0.007 C ATOM 59 C LIG 1 8.351 1.395 -1.871 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 55 56 BRANCH 55 60 ATOM 60 C LIG 1 9.754 -2.133 -0.211 0.00 0.00 +0.145 C BRANCH 60 61 ATOM 61 O LIG 1 9.567 -3.258 0.673 0.00 0.00 -0.389 OA ATOM 62 H LIG 1 8.932 -3.853 0.233 0.00 0.00 +0.210 HD ENDBRANCH 60 61 BRANCH 60 63 ATOM 63 C LIG 1 10.334 -2.639 -1.533 0.00 0.00 +0.153 C BRANCH 63 64 ATOM 64 C LIG 1 11.809 -2.916 -1.391 0.00 0.00 +0.309 C ATOM 65 O LIG 1 12.611 -2.151 -0.873 0.00 0.00 -0.251 OA BRANCH 64 67 ATOM 66 C LIG 1 13.507 -4.448 -1.888 0.00 0.00 +0.280 C ATOM 67 O LIG 1 12.121 -4.109 -1.972 0.00 0.00 -0.468 OA ENDBRANCH 64 67 ENDBRANCH 63 64 ENDBRANCH 60 63 ENDBRANCH 55 60 ENDBRANCH 51 55 ENDBRANCH 49 53 ENDBRANCH 45 49 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 29