REMARK Name = BDB043167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.585 0.073 -0.891 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.198 -0.788 0.118 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -0.076 -2.021 0.140 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.075 -0.286 1.023 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -1.403 -1.045 1.612 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -1.804 0.984 1.216 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -3.234 0.912 0.603 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -3.379 1.365 -0.850 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -3.056 2.506 -1.179 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -3.948 0.540 -1.764 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -4.449 -0.802 -1.517 0.00 0.00 +0.190 C ATOM 12 C LIG 1 -4.646 -1.502 -2.882 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -3.424 -1.562 -3.809 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -2.259 -2.398 -3.267 0.00 0.00 +0.121 C ATOM 15 C LIG 1 -1.014 -1.582 -3.009 0.00 0.00 +0.307 C ATOM 16 O LIG 1 0.124 -1.945 -3.275 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 -1.331 -0.424 -2.375 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 -0.257 0.488 -2.099 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 2.927 -0.735 -0.673 0.00 0.00 +0.234 C ATOM 20 N LIG 1 1.729 -0.724 -1.350 0.00 0.00 -0.300 N ATOM 21 H LIG 1 1.511 -1.493 -1.984 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 3.144 -0.004 0.293 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 3.965 -1.737 -1.221 0.00 0.00 +0.163 C BRANCH 23 25 ATOM 24 C LIG 1 6.018 -0.405 -1.531 0.00 0.00 +0.215 C ATOM 25 N LIG 1 5.297 -1.314 -0.786 0.00 0.00 -0.304 N ATOM 26 H LIG 1 5.405 -1.259 0.222 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 5.723 -0.101 -2.683 0.00 0.00 -0.276 OA BRANCH 24 28 ATOM 28 C LIG 1 7.253 0.110 -0.807 0.00 0.00 +0.117 C BRANCH 28 30 ATOM 29 C LIG 1 9.149 1.734 -0.587 0.00 0.00 +0.027 C ATOM 30 C LIG 1 7.886 1.391 -1.397 0.00 0.00 +0.019 C ATOM 31 C LIG 1 6.912 2.577 -1.321 0.00 0.00 +0.027 C BRANCH 30 32 ATOM 32 N LIG 1 8.306 1.217 -2.795 0.00 0.00 -0.325 NA ATOM 33 H LIG 1 7.473 0.976 -3.347 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 8.918 0.407 -2.880 0.00 0.00 +0.119 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 35 ATOM 35 C LIG 1 3.635 -3.182 -0.808 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 3.932 -3.521 0.637 0.00 0.00 -0.045 A ATOM 37 C LIG 1 5.161 -4.096 0.991 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.450 -4.390 2.324 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.514 -4.112 3.318 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.288 -3.543 2.977 0.00 0.00 +0.000 A ATOM 41 C LIG 1 2.997 -3.250 1.644 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 42 ATOM 42 O LIG 1 -4.161 1.655 1.410 0.00 0.00 -0.379 OA ATOM 43 H LIG 1 -4.112 2.589 1.129 0.00 0.00 +0.211 HD ENDBRANCH 7 42 BRANCH 6 44 ATOM 44 C LIG 1 -0.950 2.248 1.017 0.00 0.00 +0.029 C BRANCH 44 45 ATOM 45 C LIG 1 -1.505 3.575 1.580 0.00 0.00 -0.009 C ATOM 46 C LIG 1 -0.542 4.723 1.217 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -1.017 6.065 1.764 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -1.238 6.008 3.271 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -2.192 4.881 3.650 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -1.727 3.533 3.101 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 6 44 BRANCH 11 51 ATOM 51 C LIG 1 -5.813 -0.720 -0.775 0.00 0.00 +0.129 C BRANCH 51 52 ATOM 52 N LIG 1 -6.393 -2.029 -0.443 0.00 0.00 -0.295 NA ATOM 53 C LIG 1 -7.842 -1.900 -0.165 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -8.378 -3.102 0.627 0.00 0.00 +0.175 C ATOM 55 O LIG 1 -7.790 -3.213 1.931 0.00 0.00 -0.377 OA ATOM 56 C LIG 1 -6.478 -2.643 2.007 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -5.710 -2.713 0.676 0.00 0.00 +0.112 C ENDBRANCH 51 52 ENDBRANCH 11 51 TORSDOF 13