REMARK Name = BDB044100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.314 -2.513 -0.106 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.251 -3.343 -0.263 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.132 -1.310 -0.603 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.548 -0.281 -0.589 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.560 -1.338 -1.187 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.040 0.043 -1.202 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.335 0.775 -1.210 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.379 0.338 -1.096 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.231 -0.549 -1.020 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.743 1.834 -1.152 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.194 1.947 -1.109 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.726 1.212 -0.658 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.882 2.990 -1.635 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.368 3.934 -2.212 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.201 2.803 -1.410 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.176 3.765 -1.889 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.169 3.845 -3.419 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.534 3.209 -1.435 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.964 5.135 -1.238 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.048 2.686 -0.076 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.307 2.252 1.348 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -2.370 1.469 2.038 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.615 1.067 3.353 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.794 1.447 3.992 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.731 2.227 3.316 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.489 2.627 2.002 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.593 -1.929 -2.604 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.354 -3.398 -2.646 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -0.310 -3.977 -3.325 0.00 0.00 -0.348 N ATOM 30 H LIG 1 0.381 -3.505 -3.895 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -0.373 -5.324 -3.110 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -1.405 -5.639 -2.362 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.044 -4.459 -2.097 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.611 -2.689 0.558 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.754 -2.958 -0.474 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 3.652 -3.986 -0.055 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 4.345 -4.094 -0.727 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.549 -1.703 -0.860 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 4.242 -1.015 0.305 0.00 0.00 +0.216 C ATOM 40 N LIG 1 4.974 0.085 -0.078 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.928 0.406 -1.039 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.165 -1.380 1.470 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.718 0.905 0.882 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 5.003 2.263 1.090 0.00 0.00 +0.233 C ATOM 45 N LIG 1 3.623 2.178 1.112 0.00 0.00 -0.313 N ATOM 46 H LIG 1 3.217 1.248 1.119 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.605 3.310 1.317 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 2.766 3.295 1.474 0.00 0.00 +0.119 C BRANCH 48 49 ATOM 49 C LIG 1 2.413 4.201 0.278 0.00 0.00 +0.096 C BRANCH 49 50 ATOM 50 N LIG 1 3.569 4.873 -0.325 0.00 0.00 -0.329 NA ATOM 51 H LIG 1 4.246 4.153 -0.594 0.00 0.00 +0.118 HD ATOM 52 H LIG 1 4.074 5.372 0.415 0.00 0.00 +0.118 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 53 ATOM 53 C LIG 1 7.169 1.102 0.417 0.00 0.00 +0.034 C BRANCH 53 54 ATOM 54 C LIG 1 7.985 -0.203 0.284 0.00 0.00 -0.015 C ATOM 55 C LIG 1 9.364 0.103 -0.303 0.00 0.00 +0.007 C ATOM 56 C LIG 1 8.147 -0.927 1.622 0.00 0.00 +0.007 C ENDBRANCH 53 54 ENDBRANCH 43 53 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 57 ATOM 57 C LIG 1 1.502 -3.698 1.728 0.00 0.00 +0.028 C BRANCH 57 59 ATOM 58 C LIG 1 0.719 -5.820 2.817 0.00 0.00 +0.007 C ATOM 59 C LIG 1 0.758 -5.033 1.499 0.00 0.00 -0.015 C ATOM 60 C LIG 1 1.357 -5.910 0.404 0.00 0.00 +0.007 C ENDBRANCH 57 59 ENDBRANCH 34 57 ENDBRANCH 1 34 TORSDOF 24