REMARK Name = BDB038780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.056 0.860 -1.127 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.572 -0.510 -0.612 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.184 -0.936 0.540 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.027 -0.463 0.848 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.281 -1.169 -1.211 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.034 -2.302 1.036 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 -2.279 -3.103 0.614 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -3.306 -2.588 0.173 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.200 -4.459 0.770 0.00 0.00 -0.328 N ATOM 10 H LIG 1 -1.298 -4.918 0.806 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -2.971 -4.989 0.383 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -0.790 -2.353 2.552 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -1.803 -1.590 3.379 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -1.550 -0.261 3.753 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.488 0.458 4.494 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.687 -0.144 4.871 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.948 -1.464 4.507 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.012 -2.185 3.764 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 0.996 2.175 -1.408 0.00 0.00 +0.230 C ATOM 20 N LIG 1 0.021 1.377 -1.974 0.00 0.00 -0.302 N ATOM 21 H LIG 1 0.339 0.723 -2.681 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 0.841 2.768 -0.342 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 2.313 2.249 -2.215 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 3.169 3.327 -1.681 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 3.196 3.219 -0.662 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 2.668 4.210 -1.803 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.058 0.903 -2.213 0.00 0.00 +0.029 C BRANCH 27 28 ATOM 28 C LIG 1 3.419 0.377 -0.816 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 4.129 -0.976 -0.904 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 N LIG 1 4.434 -1.498 0.428 0.00 0.00 -0.346 N ATOM 31 C LIG 1 5.644 -0.959 1.045 0.00 0.00 +0.146 C BRANCH 30 32 ATOM 32 C LIG 1 3.600 -2.349 1.101 0.00 0.00 +0.192 C ATOM 33 N LIG 1 2.352 -2.571 0.854 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 2.054 -1.991 0.062 0.00 0.00 +0.190 HD BRANCH 32 36 ATOM 35 C LIG 1 5.057 -4.105 1.925 0.00 0.00 +0.142 C ATOM 36 N LIG 1 4.115 -3.024 2.163 0.00 0.00 -0.359 N ATOM 37 H LIG 1 3.311 -3.417 2.648 0.00 0.00 +0.162 HD ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 -2.366 0.672 -1.903 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -3.030 1.989 -2.238 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -2.774 2.626 -3.459 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -3.374 3.863 -3.727 0.00 0.00 +0.168 A ATOM 42 C LIG 1 -4.232 4.474 -2.813 0.00 0.00 +0.147 A ATOM 43 C LIG 1 -4.487 3.841 -1.598 0.00 0.00 +0.048 A ATOM 44 C LIG 1 -3.887 2.607 -1.312 0.00 0.00 +0.007 A BRANCH 41 45 ATOM 45 N LIG 1 -3.074 4.505 -4.989 0.00 0.00 +0.060 N ATOM 46 O LIG 1 -2.454 5.577 -4.955 0.00 0.00 -0.126 OA ATOM 47 O LIG 1 -3.404 3.895 -6.018 0.00 0.00 -0.126 OA ENDBRANCH 41 45 BRANCH 42 48 ATOM 48 O LIG 1 -4.836 5.662 -3.101 0.00 0.00 -0.504 OA ATOM 49 H LIG 1 -5.337 5.974 -2.328 0.00 0.00 +0.292 HD ENDBRANCH 42 48 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 18