REMARK Name = BDB033861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.691 0.770 0.358 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.460 0.151 0.346 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.146 -0.230 1.228 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.023 1.606 -0.486 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.646 0.336 1.496 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 C LIG 1 2.264 0.952 2.853 0.00 0.00 +0.018 C ATOM 7 C LIG 1 3.378 0.876 3.905 0.00 0.00 +0.006 C ATOM 8 C LIG 1 2.647 1.163 5.203 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.337 0.403 5.063 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.092 0.252 3.560 0.00 0.00 +0.006 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 11 C LIG 1 5.069 -0.032 1.040 0.00 0.00 +0.234 C ATOM 12 N LIG 1 3.972 0.795 1.077 0.00 0.00 -0.302 N ATOM 13 H LIG 1 4.000 1.696 0.609 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 5.032 -1.205 1.413 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 6.351 0.625 0.484 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 8.173 0.027 2.030 0.00 0.00 +0.213 C ATOM 17 N LIG 1 7.493 -0.211 0.854 0.00 0.00 -0.304 N ATOM 18 H LIG 1 7.392 -1.188 0.593 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 8.046 1.055 2.687 0.00 0.00 -0.276 OA BRANCH 16 21 ATOM 20 C LIG 1 9.864 -0.827 3.694 0.00 0.00 +0.013 C ATOM 21 C LIG 1 9.106 -1.107 2.408 0.00 0.00 +0.092 C ENDBRANCH 16 21 ENDBRANCH 15 17 BRANCH 15 22 ATOM 22 C LIG 1 6.264 0.870 -1.032 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 6.210 -0.380 -1.881 0.00 0.00 -0.045 A ATOM 24 C LIG 1 7.395 -0.971 -2.347 0.00 0.00 +0.012 A ATOM 25 C LIG 1 7.371 -2.145 -3.117 0.00 0.00 -0.018 A ATOM 26 C LIG 1 6.129 -2.740 -3.431 0.00 0.00 -0.018 A ATOM 27 C LIG 1 6.105 -3.917 -4.197 0.00 0.00 +0.008 A ATOM 28 C LIG 1 7.292 -4.498 -4.648 0.00 0.00 +0.001 A ATOM 29 C LIG 1 8.515 -3.910 -4.341 0.00 0.00 +0.001 A ATOM 30 C LIG 1 4.946 -2.142 -2.968 0.00 0.00 +0.009 A ATOM 31 C LIG 1 8.555 -2.740 -3.581 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.986 -0.974 -2.202 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 11 15 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 33 ATOM 33 C LIG 1 -0.605 0.641 -0.530 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -1.409 1.736 0.213 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -2.374 2.358 -0.544 0.00 0.00 -0.303 N ATOM 36 H LIG 1 -2.467 2.137 -1.526 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -1.180 2.034 1.385 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -3.105 3.517 -0.055 0.00 0.00 +0.134 C BRANCH 38 39 ATOM 39 C LIG 1 -3.514 4.380 -1.246 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -4.695 4.147 -1.971 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -5.021 4.937 -3.077 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.165 5.959 -3.483 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.982 6.191 -2.788 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -2.655 5.405 -1.680 0.00 0.00 +0.006 A ENDBRANCH 38 39 BRANCH 38 45 ATOM 45 C LIG 1 -4.258 3.167 0.881 0.00 0.00 -0.023 A ATOM 46 C LIG 1 -4.663 4.107 1.846 0.00 0.00 +0.006 A ATOM 47 C LIG 1 -5.726 3.836 2.711 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -6.406 2.624 2.620 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.025 1.684 1.665 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -4.960 1.954 0.800 0.00 0.00 +0.006 A ENDBRANCH 38 45 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 51 ATOM 51 C LIG 1 -1.473 -0.515 -1.045 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -2.295 -1.225 0.037 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 -3.023 -2.478 -0.471 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 -3.932 -2.282 -1.693 0.00 0.00 +0.081 C BRANCH 54 55 ATOM 55 N LIG 1 -4.846 -1.147 -1.569 0.00 0.00 -0.313 NA ATOM 56 H LIG 1 -4.928 -0.698 -2.482 0.00 0.00 +0.122 HD BRANCH 55 57 ATOM 57 C LIG 1 -6.211 -1.450 -1.101 0.00 0.00 +0.056 C ATOM 58 C LIG 1 -7.074 -2.104 -2.190 0.00 0.00 +0.034 C ATOM 59 C LIG 1 -8.506 -2.319 -1.686 0.00 0.00 +0.085 C ATOM 60 N LIG 1 -8.599 -3.054 -0.420 0.00 0.00 -0.305 NA ATOM 61 C LIG 1 -8.340 -4.483 -0.586 0.00 0.00 +0.104 C ATOM 62 C LIG 1 -7.755 -2.450 0.620 0.00 0.00 +0.085 C ATOM 63 C LIG 1 -6.295 -2.252 0.203 0.00 0.00 +0.034 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 33 51 ENDBRANCH 2 33 TORSDOF 19