REMARK Name = BDB043602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.356 -0.096 0.726 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.679 1.298 0.066 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.682 1.180 -0.058 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.151 0.119 0.508 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.941 -0.822 0.661 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.250 2.717 0.182 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.463 3.178 1.641 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 1.431 4.697 1.899 0.00 0.00 -0.015 C ATOM 9 C LIG 1 1.582 4.959 3.401 0.00 0.00 +0.007 C ATOM 10 C LIG 1 2.527 5.450 1.142 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -0.154 2.983 -0.435 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 -1.171 2.996 0.576 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 -1.219 3.881 0.974 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -0.289 4.239 -1.289 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 0.253 3.612 -3.647 0.00 0.00 -0.304 N ATOM 16 H LIG 1 0.953 3.730 -4.377 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.607 4.251 -2.504 0.00 0.00 +0.216 C ATOM 18 O LIG 1 1.671 4.870 -2.486 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 -0.704 2.515 -3.882 0.00 0.00 +0.159 C BRANCH 19 20 ATOM 20 C LIG 1 0.133 1.270 -4.286 0.00 0.00 +0.234 C ATOM 21 N LIG 1 1.216 1.032 -3.464 0.00 0.00 -0.310 N ATOM 22 H LIG 1 1.188 1.412 -2.529 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -0.150 0.540 -5.231 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 2.097 -0.094 -3.681 0.00 0.00 +0.139 C BRANCH 24 25 ATOM 25 C LIG 1 3.362 0.061 -2.877 0.00 0.00 -0.030 A ATOM 26 C LIG 1 4.156 1.214 -3.007 0.00 0.00 +0.005 A ATOM 27 C LIG 1 5.317 1.369 -2.246 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.702 0.374 -1.353 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.933 -0.782 -1.226 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.769 -0.938 -1.982 0.00 0.00 +0.005 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 20 BRANCH 19 31 ATOM 31 C LIG 1 -1.692 2.877 -5.003 0.00 0.00 +0.034 C BRANCH 31 33 ATOM 32 C LIG 1 -3.677 3.629 -3.593 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -2.651 4.031 -4.655 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -3.382 4.490 -5.919 0.00 0.00 +0.007 C ENDBRANCH 31 33 ENDBRANCH 19 31 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 N LIG 1 -0.703 -1.343 0.026 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -0.143 -2.151 0.285 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -1.140 -1.293 -1.286 0.00 0.00 +0.217 C ATOM 38 O LIG 1 -1.467 -0.226 -1.806 0.00 0.00 -0.275 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.097 -2.624 -2.057 0.00 0.00 +0.084 C BRANCH 39 40 ATOM 40 C LIG 1 -1.858 -3.771 -1.342 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -1.083 -4.537 -0.279 0.00 0.00 -0.039 A ATOM 42 C LIG 1 0.050 -5.345 -0.582 0.00 0.00 -0.015 A ATOM 43 C LIG 1 0.713 -6.016 0.478 0.00 0.00 -0.018 A ATOM 44 C LIG 1 1.843 -6.806 0.215 0.00 0.00 +0.008 A ATOM 45 C LIG 1 2.322 -6.967 -1.085 0.00 0.00 +0.001 A ATOM 46 C LIG 1 1.674 -6.338 -2.139 0.00 0.00 +0.001 A ATOM 47 C LIG 1 0.230 -5.906 1.788 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -0.910 -5.162 2.067 0.00 0.00 +0.001 A ATOM 49 C LIG 1 0.550 -5.547 -1.890 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -1.562 -4.485 1.042 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 39 40 BRANCH 39 51 ATOM 51 C LIG 1 -1.527 -2.412 -3.547 0.00 0.00 +0.048 C BRANCH 51 52 ATOM 52 C LIG 1 -2.792 -3.113 -4.025 0.00 0.00 -0.039 A ATOM 53 C LIG 1 -4.104 -2.640 -3.735 0.00 0.00 -0.015 A ATOM 54 C LIG 1 -5.217 -3.426 -4.138 0.00 0.00 -0.018 A ATOM 55 C LIG 1 -6.524 -3.006 -3.839 0.00 0.00 +0.008 A ATOM 56 C LIG 1 -6.758 -1.815 -3.156 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -5.687 -1.022 -2.774 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -5.015 -4.625 -4.835 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -3.731 -5.064 -5.142 0.00 0.00 +0.001 A ATOM 60 C LIG 1 -4.381 -1.427 -3.066 0.00 0.00 +0.009 A ATOM 61 C LIG 1 -2.630 -4.314 -4.744 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 39 51 ENDBRANCH 37 39 ENDBRANCH 1 35 BRANCH 1 62 ATOM 62 C LIG 1 -0.775 -0.050 2.201 0.00 0.00 +0.032 C BRANCH 62 63 ATOM 63 C LIG 1 -0.820 -1.365 2.985 0.00 0.00 +0.004 C BRANCH 63 64 ATOM 64 C LIG 1 0.526 -2.005 3.333 0.00 0.00 +0.019 C BRANCH 64 65 ATOM 65 C LIG 1 1.376 -1.176 4.297 0.00 0.00 +0.107 C BRANCH 65 66 ATOM 66 N LIG 1 0.715 -1.051 5.582 0.00 0.00 -0.281 N ATOM 67 H LIG 1 0.206 -1.844 5.944 0.00 0.00 +0.152 HD ATOM 68 C LIG 1 0.930 -0.081 6.513 0.00 0.00 +0.401 C ATOM 69 O LIG 1 0.408 -0.132 7.618 0.00 0.00 -0.226 OA BRANCH 68 70 ATOM 70 O LIG 1 1.749 0.907 6.079 0.00 0.00 -0.446 OA BRANCH 70 71 ATOM 71 C LIG 1 2.004 1.898 7.079 0.00 0.00 +0.269 C BRANCH 71 72 ATOM 72 C LIG 1 3.101 2.837 6.636 0.00 0.00 -0.010 A ATOM 73 C LIG 1 4.181 2.391 5.863 0.00 0.00 +0.007 A ATOM 74 C LIG 1 5.227 3.252 5.531 0.00 0.00 +0.000 A ATOM 75 C LIG 1 5.210 4.573 5.979 0.00 0.00 +0.000 A ATOM 76 C LIG 1 4.145 5.032 6.751 0.00 0.00 +0.000 A ATOM 77 C LIG 1 3.102 4.167 7.086 0.00 0.00 +0.007 A ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 68 70 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 1 62 TORSDOF 28