REMARK Name = BDB015299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.331 -1.114 -1.743 0.00 0.00 +0.245 C ATOM 2 N LIG 1 0.734 -0.335 -2.159 0.00 0.00 -0.298 N ATOM 3 H LIG 1 0.613 0.652 -1.948 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.262 -2.308 -1.493 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -6.868 -1.123 -0.586 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -6.071 -0.468 0.362 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -6.151 1.001 0.391 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -5.405 1.574 -0.827 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -4.080 0.864 -1.062 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -3.760 -0.329 -0.370 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.525 -0.948 -0.604 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -1.626 -0.409 -1.537 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -1.968 0.743 -2.255 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.186 1.380 -2.012 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.720 -0.930 0.642 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -7.655 -0.488 -1.301 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -7.586 1.536 0.653 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -7.784 2.877 0.370 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.143 3.355 -0.240 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.460 0.860 1.200 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.106 3.480 0.504 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.033 4.977 0.755 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -10.198 5.742 0.544 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -10.196 7.121 0.800 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.038 7.743 1.263 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.887 6.995 1.492 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.464 5.035 0.137 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -11.200 4.005 -0.954 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -7.888 5.617 1.254 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -9.919 3.183 -0.772 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -6.908 -2.678 -0.574 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 -8.213 -3.106 1.477 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -8.172 -2.999 0.098 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -9.003 -2.616 -0.337 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -7.196 -3.169 2.167 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -9.636 -3.197 2.081 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -9.757 -2.153 3.190 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -11.177 -4.877 2.998 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -9.827 -4.587 2.544 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -9.152 -4.780 3.291 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -6.787 -3.342 -1.984 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -6.775 -4.878 -1.812 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -7.931 -2.983 -2.946 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -5.456 -2.928 -2.641 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 2 45 ATOM 45 C LIG 1 2.137 -0.780 -2.015 0.00 0.00 +0.105 C ATOM 46 C LIG 1 3.029 0.190 -2.817 0.00 0.00 +0.041 C ATOM 47 C LIG 1 2.385 -2.201 -2.540 0.00 0.00 +0.041 C BRANCH 45 48 ATOM 48 C LIG 1 2.488 -0.566 -0.512 0.00 0.00 +0.236 C ATOM 49 N LIG 1 3.443 -1.388 0.045 0.00 0.00 -0.309 N ATOM 50 H LIG 1 3.796 -2.188 -0.483 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 2.013 0.381 0.123 0.00 0.00 -0.273 OA BRANCH 49 52 ATOM 52 C LIG 1 3.903 -1.172 1.412 0.00 0.00 +0.092 C ATOM 53 C LIG 1 4.891 0.003 1.507 0.00 0.00 +0.131 C ATOM 54 N LIG 1 6.206 -0.591 1.282 0.00 0.00 -0.287 N ATOM 55 C LIG 1 7.413 0.064 1.335 0.00 0.00 +0.237 C ATOM 56 O LIG 1 8.469 -0.585 1.366 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 6.134 -2.056 1.370 0.00 0.00 +0.164 C ATOM 58 C LIG 1 4.738 -2.340 1.931 0.00 0.00 +0.055 C BRANCH 57 59 ATOM 59 C LIG 1 6.342 -2.740 -0.006 0.00 0.00 +0.234 C ATOM 60 N LIG 1 7.370 -2.228 -0.757 0.00 0.00 -0.307 N ATOM 61 H LIG 1 7.988 -1.556 -0.310 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 5.701 -3.733 -0.354 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 7.814 -2.807 -2.011 0.00 0.00 +0.103 C ATOM 64 C LIG 1 8.116 -1.690 -2.989 0.00 0.00 -0.024 A ATOM 65 C LIG 1 9.432 -1.258 -3.241 0.00 0.00 -0.042 A ATOM 66 C LIG 1 9.646 -0.204 -4.141 0.00 0.00 +0.004 A ATOM 67 C LIG 1 8.570 0.432 -4.766 0.00 0.00 +0.000 A ATOM 68 C LIG 1 7.269 0.009 -4.514 0.00 0.00 +0.000 A ATOM 69 C LIG 1 10.627 -1.944 -2.625 0.00 0.00 +0.035 C ATOM 70 C LIG 1 10.284 -2.896 -1.478 0.00 0.00 +0.007 C ATOM 71 C LIG 1 7.042 -1.044 -3.630 0.00 0.00 +0.006 A ATOM 72 C LIG 1 9.032 -3.716 -1.785 0.00 0.00 +0.027 C ENDBRANCH 60 63 ENDBRANCH 57 59 BRANCH 55 73 ATOM 73 C LIG 1 7.440 1.608 1.306 0.00 0.00 +0.164 C BRANCH 73 74 ATOM 74 N LIG 1 8.408 1.959 2.351 0.00 0.00 -0.302 N ATOM 75 H LIG 1 9.338 1.577 2.217 0.00 0.00 +0.150 HD ATOM 76 C LIG 1 7.990 2.125 3.659 0.00 0.00 +0.230 C ATOM 77 O LIG 1 6.797 2.236 3.948 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 C LIG 1 9.137 2.218 4.707 0.00 0.00 +0.137 C ATOM 79 C LIG 1 10.051 0.990 4.682 0.00 0.00 +0.034 C BRANCH 78 80 ATOM 80 N LIG 1 8.591 2.513 6.057 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 7.854 3.212 5.928 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 7.993 1.357 6.723 0.00 0.00 +0.101 C ENDBRANCH 78 80 ENDBRANCH 76 78 ENDBRANCH 73 74 BRANCH 73 83 ATOM 83 C LIG 1 7.824 2.176 -0.101 0.00 0.00 -0.011 C ATOM 84 C LIG 1 6.751 1.797 -1.144 0.00 0.00 +0.013 C ATOM 85 C LIG 1 9.188 1.669 -0.607 0.00 0.00 +0.013 C ATOM 86 C LIG 1 7.883 3.715 -0.021 0.00 0.00 +0.013 C ENDBRANCH 73 83 ENDBRANCH 55 73 ENDBRANCH 49 52 ENDBRANCH 45 48 ENDBRANCH 2 45 TORSDOF 18