REMARK Name = BDB044506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.463 -0.617 -1.654 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.112 -1.298 -1.254 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.011 0.349 -2.473 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.376 1.322 -2.878 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.441 0.022 -2.944 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.400 -0.080 -1.845 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.918 0.770 -1.633 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.625 -1.194 -1.086 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.895 -2.184 -1.156 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.926 -1.162 -0.243 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -5.498 0.180 -0.223 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.835 0.615 -1.072 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.584 0.926 0.913 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.225 0.565 2.021 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.178 2.103 0.612 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.622 2.991 1.673 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -5.478 3.422 2.592 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.155 4.237 0.948 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.775 2.352 2.453 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.905 -2.197 -0.840 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 -7.263 -2.446 -0.123 0.00 0.00 -0.026 C ATOM 22 C LIG 1 -7.856 -3.778 -0.681 0.00 0.00 +0.010 C ATOM 23 C LIG 1 -9.214 -4.104 -0.037 0.00 0.00 -0.010 C ATOM 24 C LIG 1 -10.198 -2.965 -0.341 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -9.661 -1.638 0.221 0.00 0.00 -0.010 C ATOM 26 C LIG 1 -9.473 -1.770 1.744 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -8.488 -2.910 2.059 0.00 0.00 -0.010 C ATOM 28 C LIG 1 -9.036 -4.226 1.486 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -8.297 -1.324 -0.422 0.00 0.00 +0.010 C ATOM 30 C LIG 1 -7.121 -2.596 1.410 0.00 0.00 +0.010 C ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 31 ATOM 31 C LIG 1 -2.922 1.016 -4.009 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -3.329 2.343 -3.454 0.00 0.00 +0.061 A ATOM 33 N LIG 1 -4.370 2.446 -2.546 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 -4.470 3.735 -2.288 0.00 0.00 +0.196 A ATOM 35 N LIG 1 -3.542 4.463 -2.976 0.00 0.00 -0.351 N ATOM 36 H LIG 1 -3.418 5.466 -2.935 0.00 0.00 +0.166 HD ATOM 37 C LIG 1 -2.799 3.587 -3.716 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 0.918 -0.622 -1.159 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 C LIG 1 1.171 0.576 -0.192 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 0.229 0.463 0.889 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -0.166 1.349 1.000 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 2.575 0.576 0.428 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 4.809 1.394 -0.258 0.00 0.00 -0.304 N ATOM 44 H LIG 1 5.334 2.139 -0.711 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 3.467 1.610 -0.228 0.00 0.00 +0.216 C ATOM 46 O LIG 1 3.032 2.659 -0.696 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 5.606 0.348 0.375 0.00 0.00 +0.156 C ATOM 48 C LIG 1 5.748 -0.876 -0.525 0.00 0.00 +0.038 C BRANCH 47 51 ATOM 49 N LIG 1 7.773 0.187 1.528 0.00 0.00 -0.308 N ATOM 50 H LIG 1 7.335 -0.496 2.140 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 7.007 0.923 0.650 0.00 0.00 +0.233 C ATOM 52 O LIG 1 7.426 1.927 0.079 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 9.168 0.540 1.813 0.00 0.00 +0.102 C BRANCH 53 54 ATOM 54 C LIG 1 9.977 -0.733 2.192 0.00 0.00 +0.145 C BRANCH 54 55 ATOM 55 O LIG 1 9.492 -1.239 3.449 0.00 0.00 -0.389 OA ATOM 56 H LIG 1 10.131 -1.894 3.776 0.00 0.00 +0.210 HD ENDBRANCH 54 55 BRANCH 54 57 ATOM 57 C LIG 1 9.872 -1.862 1.168 0.00 0.00 +0.153 C BRANCH 57 58 ATOM 58 C LIG 1 10.174 -1.433 -0.241 0.00 0.00 +0.309 C ATOM 59 O LIG 1 9.447 -1.678 -1.195 0.00 0.00 -0.251 OA BRANCH 58 61 ATOM 60 C LIG 1 11.771 -0.467 -1.646 0.00 0.00 +0.280 C ATOM 61 O LIG 1 11.375 -0.803 -0.310 0.00 0.00 -0.468 OA ENDBRANCH 58 61 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 53 54 BRANCH 53 62 ATOM 62 C LIG 1 9.221 1.640 2.897 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 10.630 2.209 3.192 0.00 0.00 -0.015 C ATOM 64 C LIG 1 11.303 2.771 1.938 0.00 0.00 +0.007 C ATOM 65 C LIG 1 10.532 3.304 4.263 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 53 62 ENDBRANCH 49 53 ENDBRANCH 47 51 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 38 39 BRANCH 38 66 ATOM 66 C LIG 1 1.935 -0.725 -2.320 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 2.093 -2.136 -2.934 0.00 0.00 -0.015 C ATOM 68 C LIG 1 0.800 -2.717 -3.509 0.00 0.00 +0.007 C ATOM 69 C LIG 1 3.169 -2.103 -4.029 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 38 66 ENDBRANCH 1 38 TORSDOF 27