REMARK Name = BDB055248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.202 1.631 -0.112 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.496 2.506 0.307 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.780 0.888 0.503 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.066 -0.260 0.163 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.489 1.610 1.671 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.754 0.928 1.942 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.648 -0.027 2.268 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.828 1.178 1.104 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.856 2.153 0.350 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.966 0.133 1.168 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -6.073 0.640 0.359 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -5.881 0.776 -0.630 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -7.051 1.449 0.887 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -7.205 1.613 2.095 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -8.033 2.034 -0.155 0.00 0.00 +0.162 C ATOM 16 N LIG 1 -7.485 2.007 -1.520 0.00 0.00 -0.290 N ATOM 17 C LIG 1 -6.679 2.958 -2.107 0.00 0.00 +0.213 C ATOM 18 O LIG 1 -6.356 2.891 -3.295 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 -6.218 4.104 -1.243 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -8.107 0.968 -2.325 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -8.938 0.154 -1.342 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -9.288 1.164 -0.255 0.00 0.00 +0.033 C ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -4.460 -1.218 0.627 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -5.514 -2.293 0.462 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -5.510 -3.093 -0.691 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -6.458 -4.105 -0.858 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.416 -4.338 0.126 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.420 -3.562 1.283 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.472 -2.550 1.454 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 -0.578 1.701 2.908 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -0.446 0.427 3.679 0.00 0.00 +0.038 A ATOM 32 N LIG 1 -0.842 0.309 4.988 0.00 0.00 -0.348 N ATOM 33 H LIG 1 -1.269 1.025 5.561 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -0.603 -0.976 5.379 0.00 0.00 +0.196 A ATOM 35 N LIG 1 -0.059 -1.678 4.412 0.00 0.00 -0.244 NA ATOM 36 C LIG 1 0.048 -0.819 3.354 0.00 0.00 +0.133 A ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 1.034 1.105 -1.200 0.00 0.00 +0.091 C BRANCH 37 38 ATOM 38 C LIG 1 2.122 0.149 -0.645 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 N LIG 1 2.943 -0.451 -1.703 0.00 0.00 -0.304 NA ATOM 40 H LIG 1 3.583 0.264 -2.069 0.00 0.00 +0.123 HD BRANCH 39 41 ATOM 41 C LIG 1 3.795 -1.558 -1.205 0.00 0.00 +0.145 C BRANCH 41 44 ATOM 42 N LIG 1 5.508 -2.028 0.496 0.00 0.00 -0.314 N ATOM 43 H LIG 1 5.021 -2.914 0.572 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 4.916 -1.037 -0.269 0.00 0.00 +0.230 C ATOM 45 O LIG 1 5.252 0.145 -0.211 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 6.477 -1.698 1.525 0.00 0.00 +0.107 C BRANCH 46 47 ATOM 47 C LIG 1 7.401 -2.879 1.867 0.00 0.00 +0.003 C ATOM 48 C LIG 1 6.617 -4.011 2.547 0.00 0.00 +0.009 C BRANCH 47 50 ATOM 49 C LIG 1 9.554 -1.507 2.131 0.00 0.00 +0.004 C ATOM 50 C LIG 1 8.556 -2.447 2.793 0.00 0.00 +0.001 C ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 51 ATOM 51 C LIG 1 4.399 -2.375 -2.370 0.00 0.00 +0.063 C BRANCH 51 52 ATOM 52 C LIG 1 5.239 -1.586 -3.351 0.00 0.00 -0.045 A ATOM 53 C LIG 1 4.639 -0.941 -4.445 0.00 0.00 +0.004 A ATOM 54 C LIG 1 5.408 -0.186 -5.334 0.00 0.00 +0.000 A ATOM 55 C LIG 1 6.783 -0.074 -5.143 0.00 0.00 +0.000 A ATOM 56 C LIG 1 7.392 -0.716 -4.064 0.00 0.00 +0.000 A ATOM 57 C LIG 1 6.624 -1.465 -3.170 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 41 51 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 BRANCH 37 58 ATOM 58 C LIG 1 1.566 2.257 -2.089 0.00 0.00 +0.058 C BRANCH 58 59 ATOM 59 C LIG 1 2.247 3.393 -1.353 0.00 0.00 -0.046 A ATOM 60 C LIG 1 1.541 4.577 -1.081 0.00 0.00 +0.004 A ATOM 61 C LIG 1 2.148 5.624 -0.385 0.00 0.00 +0.000 A ATOM 62 C LIG 1 3.471 5.500 0.042 0.00 0.00 +0.000 A ATOM 63 C LIG 1 4.182 4.334 -0.232 0.00 0.00 +0.000 A ATOM 64 C LIG 1 3.577 3.287 -0.929 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 37 58 ENDBRANCH 1 37 TORSDOF 21