REMARK Name = BDB044099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 0.922 1.665 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.703 1.343 0.832 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.512 2.005 0.089 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.984 0.853 0.958 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.285 0.005 1.798 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.022 1.467 -0.010 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.940 0.399 -0.390 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.937 0.595 -0.424 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.491 -0.629 -1.202 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.366 -0.622 -1.700 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.520 -1.740 -1.475 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.593 -1.689 -0.480 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.380 -1.244 0.405 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.447 -2.734 -0.305 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.605 -3.657 -1.086 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.052 -2.580 0.893 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.993 -3.569 1.389 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.228 -3.663 0.487 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.319 -4.933 1.581 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.427 -3.036 2.764 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -4.981 -1.697 -2.941 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.520 -0.364 -3.413 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.821 0.038 -3.086 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.327 1.246 -3.565 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.541 2.060 -4.379 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.239 1.681 -4.696 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.729 0.476 -4.213 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.701 2.617 0.742 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -4.833 3.275 0.024 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -4.885 3.520 -1.326 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -4.205 3.253 -2.027 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -6.049 4.190 -1.580 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -6.755 4.359 -0.488 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -6.012 3.798 0.514 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.697 -0.625 1.687 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 -0.188 -1.301 2.588 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -1.102 -1.009 2.375 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 0.628 -1.306 0.315 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 2.006 -1.446 -0.284 0.00 0.00 +0.216 C ATOM 40 N LIG 1 2.458 -0.316 -0.944 0.00 0.00 -0.304 N ATOM 41 H LIG 1 1.987 0.545 -0.717 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.679 -2.467 -0.165 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 3.883 -0.199 -1.248 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 4.577 0.359 0.011 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.902 0.090 0.220 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.221 0.406 1.129 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 3.973 1.085 0.810 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.624 -1.010 -0.383 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 8.062 -1.051 0.053 0.00 0.00 -0.027 A ATOM 50 C LIG 1 8.614 -2.248 0.533 0.00 0.00 +0.050 A ATOM 51 C LIG 1 9.954 -2.325 0.924 0.00 0.00 +0.122 A ATOM 52 C LIG 1 10.755 -1.186 0.839 0.00 0.00 +0.045 A ATOM 53 C LIG 1 10.223 0.008 0.345 0.00 0.00 +0.004 A ATOM 54 C LIG 1 8.887 0.075 -0.051 0.00 0.00 +0.005 A BRANCH 51 55 ATOM 55 O LIG 1 10.337 -3.560 1.364 0.00 0.00 -0.481 OA BRANCH 55 56 ATOM 56 C LIG 1 11.701 -3.763 1.692 0.00 0.00 +0.349 C BRANCH 56 57 ATOM 57 C LIG 1 12.657 -3.841 0.514 0.00 0.00 +0.343 C ATOM 58 O LIG 1 13.743 -3.286 0.441 0.00 0.00 -0.247 OA BRANCH 57 59 ATOM 59 O LIG 1 12.226 -4.638 -0.484 0.00 0.00 -0.478 OA ATOM 60 H LIG 1 12.928 -4.586 -1.165 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 61 ATOM 61 C LIG 1 4.159 0.599 -2.534 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C LIG 1 3.981 2.134 -2.584 0.00 0.00 -0.015 C ATOM 63 C LIG 1 2.619 2.638 -2.114 0.00 0.00 +0.007 C ATOM 64 C LIG 1 5.109 2.899 -1.887 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 43 61 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 65 ATOM 65 C LIG 1 0.317 1.499 3.093 0.00 0.00 +0.028 C BRANCH 65 67 ATOM 66 C LIG 1 -0.030 3.465 4.623 0.00 0.00 +0.007 C ATOM 67 C LIG 1 0.180 3.036 3.169 0.00 0.00 -0.015 C ATOM 68 C LIG 1 1.393 3.764 2.587 0.00 0.00 +0.007 C ENDBRANCH 65 67 ENDBRANCH 1 65 TORSDOF 27