REMARK Name = BDB052689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.113 -0.049 1.739 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.410 0.200 0.824 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.071 0.496 0.770 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.746 1.280 0.212 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.886 -0.566 1.663 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.287 0.924 -0.218 0.00 0.00 +0.162 C BRANCH 6 8 ATOM 7 C LIG 1 -5.438 -0.826 -1.502 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -5.434 0.057 -0.465 0.00 0.00 -0.270 N ATOM 9 H LIG 1 -5.925 -0.293 0.349 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.681 -0.786 -2.458 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -6.406 -1.744 -1.284 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -5.382 -3.744 -2.291 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -6.615 -2.837 -2.215 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.780 -3.640 -1.617 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -7.032 -2.322 -3.597 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -4.777 2.278 0.309 0.00 0.00 +0.033 C BRANCH 16 17 ATOM 17 C LIG 1 -3.748 3.412 0.270 0.00 0.00 +0.026 C BRANCH 17 18 ATOM 18 C LIG 1 -3.291 3.768 -1.145 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 N LIG 1 -2.405 4.924 -1.094 0.00 0.00 -0.253 NA ATOM 20 C LIG 1 -2.875 6.106 -1.196 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 N LIG 1 -2.035 7.162 -1.130 0.00 0.00 -0.370 N ATOM 22 H LIG 1 -1.113 6.836 -0.856 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 -2.364 7.865 -0.480 0.00 0.00 +0.159 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 N LIG 1 -4.144 6.542 -1.351 0.00 0.00 -0.370 N ATOM 25 H LIG 1 -4.194 7.352 -1.958 0.00 0.00 +0.159 HD ATOM 26 H LIG 1 -4.801 5.832 -1.645 0.00 0.00 +0.159 HD ENDBRANCH 20 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 0.111 0.901 1.776 0.00 0.00 +0.234 C ATOM 28 N LIG 1 1.321 0.374 2.174 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.517 -0.559 1.821 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -0.024 2.107 1.546 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.503 1.239 2.203 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 3.073 1.447 0.779 0.00 0.00 +0.234 C ATOM 33 N LIG 1 3.947 2.511 0.667 0.00 0.00 -0.310 N ATOM 34 H LIG 1 4.212 3.037 1.487 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 2.782 0.727 -0.174 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 4.591 2.838 -0.584 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 C LIG 1 5.984 2.270 -0.637 0.00 0.00 -0.030 A ATOM 38 C LIG 1 6.198 0.974 -1.128 0.00 0.00 +0.005 A ATOM 39 C LIG 1 7.483 0.431 -1.160 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.566 1.175 -0.696 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.364 2.461 -0.197 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.079 3.007 -0.164 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 3.572 0.722 3.184 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 4.127 -0.647 2.863 0.00 0.00 -0.045 A ATOM 45 C LIG 1 3.492 -1.804 3.335 0.00 0.00 +0.004 A ATOM 46 C LIG 1 3.984 -3.067 3.003 0.00 0.00 +0.000 A ATOM 47 C LIG 1 5.117 -3.187 2.201 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.765 -2.043 1.739 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.274 -0.780 2.070 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 50 ATOM 50 C LIG 1 -0.841 -1.549 1.544 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 0.012 -1.954 0.378 0.00 0.00 -0.020 A ATOM 52 C LIG 1 0.753 -3.180 0.285 0.00 0.00 +0.003 A ATOM 53 C LIG 1 1.471 -3.151 -0.910 0.00 0.00 +0.047 A ATOM 54 C LIG 1 2.325 -4.186 -1.309 0.00 0.00 +0.026 A ATOM 55 C LIG 1 2.441 -5.293 -0.464 0.00 0.00 +0.002 A ATOM 56 C LIG 1 1.732 -5.358 0.733 0.00 0.00 +0.001 A ATOM 57 N LIG 1 1.168 -1.963 -1.530 0.00 0.00 -0.360 N ATOM 58 H LIG 1 1.567 -1.651 -2.405 0.00 0.00 +0.165 HD ATOM 59 C LIG 1 0.890 -4.309 1.120 0.00 0.00 +0.010 A ATOM 60 C LIG 1 0.263 -1.255 -0.785 0.00 0.00 +0.087 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20