REMARK Name = BDB051084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.543 -1.532 -1.395 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.566 -2.548 -1.434 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.545 -0.951 -0.776 0.00 0.00 +0.231 C ATOM 4 O LIG 1 0.528 0.199 -0.340 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.845 -0.875 -1.377 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 -3.679 -0.476 0.201 0.00 0.00 -0.307 N ATOM 7 H LIG 1 -3.746 0.432 -0.241 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -2.591 -1.272 -0.085 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.279 -2.254 0.585 0.00 0.00 -0.274 OA BRANCH 6 11 ATOM 10 C LIG 1 -5.392 -1.927 1.233 0.00 0.00 +0.033 C ATOM 11 C LIG 1 -4.496 -0.693 1.385 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 -5.296 0.565 1.678 0.00 0.00 -0.027 A ATOM 13 C LIG 1 -6.370 0.964 0.865 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -7.074 2.138 1.139 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.710 2.933 2.223 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.640 2.558 3.032 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.935 1.384 2.760 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 5 8 BRANCH 5 18 ATOM 18 C LIG 1 -2.668 -1.226 -2.613 0.00 0.00 +0.152 C BRANCH 18 19 ATOM 19 C LIG 1 -3.285 -2.592 -2.529 0.00 0.00 +0.307 C ATOM 20 O LIG 1 -4.479 -2.838 -2.568 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.377 -3.581 -2.432 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -2.919 -4.398 -2.372 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 1.755 -1.879 -0.634 0.00 0.00 +0.200 C BRANCH 23 24 ATOM 24 N LIG 1 2.975 -1.099 -0.585 0.00 0.00 -0.303 N ATOM 25 H LIG 1 3.027 -0.413 0.159 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.692 -0.853 -1.737 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.432 -1.384 -2.812 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.802 0.139 -1.640 0.00 0.00 +0.039 A ATOM 29 C LIG 1 5.420 0.453 -0.419 0.00 0.00 +0.038 A ATOM 30 C LIG 1 6.467 1.381 -0.351 0.00 0.00 +0.043 A ATOM 31 C LIG 1 6.860 2.013 -1.545 0.00 0.00 +0.026 A ATOM 32 C LIG 1 6.264 1.698 -2.768 0.00 0.00 +0.003 A ATOM 33 C LIG 1 5.240 0.757 -2.816 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 N LIG 1 7.081 1.788 0.852 0.00 0.00 -0.327 N ATOM 35 H LIG 1 7.948 2.286 0.701 0.00 0.00 +0.169 HD BRANCH 34 36 ATOM 36 C LIG 1 6.957 1.268 2.103 0.00 0.00 +0.192 C ATOM 37 N LIG 1 6.240 0.273 2.482 0.00 0.00 -0.269 NA ATOM 38 H LIG 1 6.374 0.096 3.478 0.00 0.00 +0.190 HD BRANCH 36 39 ATOM 39 N LIG 1 7.716 1.954 2.994 0.00 0.00 -0.370 N ATOM 40 H LIG 1 7.689 2.958 2.849 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 7.516 1.742 3.964 0.00 0.00 +0.159 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 13