REMARK Name = BDB008222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.777 0.393 -0.769 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.670 -0.102 -0.753 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.471 -0.005 -1.434 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.337 -0.681 -2.177 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.811 0.303 0.404 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.862 -0.754 -1.532 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -4.033 -0.591 -0.650 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -3.818 -0.246 0.282 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.311 -1.010 -0.929 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -5.628 -1.554 -1.981 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.302 -0.731 0.200 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -6.486 0.773 0.395 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -7.649 -1.397 -0.077 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 14 C LIG 1 -3.398 1.462 -2.754 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -3.067 -0.021 -2.885 0.00 0.00 +0.032 C ENDBRANCH 6 15 BRANCH 6 16 ATOM 16 C LIG 1 -2.558 -2.253 -1.792 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -2.395 -3.093 -0.529 0.00 0.00 +0.006 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.301 -0.854 -0.001 0.00 0.00 +0.234 C ATOM 19 N LIG 1 2.138 -0.619 1.065 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.494 0.311 1.222 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.029 -1.994 -0.389 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 2.901 -1.688 1.690 0.00 0.00 +0.100 C ATOM 23 C LIG 1 2.968 -1.476 3.203 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 C LIG 1 4.278 -1.761 1.052 0.00 0.00 -0.027 A ATOM 25 C LIG 1 5.228 -0.741 1.226 0.00 0.00 +0.005 A ATOM 26 C LIG 1 6.477 -0.818 0.611 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.793 -1.910 -0.194 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.858 -2.924 -0.389 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.607 -2.848 0.224 0.00 0.00 +0.005 A ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 0.642 1.696 0.035 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 1.906 2.561 -0.046 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 1.870 3.688 0.984 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 3.172 4.326 1.077 0.00 0.00 -0.356 N ATOM 34 H LIG 1 3.371 4.932 0.289 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 4.259 3.764 1.648 0.00 0.00 +0.188 C ATOM 36 N LIG 1 5.470 4.047 1.331 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 5.475 4.758 0.600 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 4.037 2.853 2.614 0.00 0.00 -0.370 N ATOM 39 H LIG 1 3.396 3.204 3.316 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 4.928 2.639 3.055 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 15