REMARK Name = BDB044915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.255 -0.495 -0.635 0.00 0.00 +0.162 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.111 -0.811 -0.021 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.986 -1.730 -0.429 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.076 0.095 -0.124 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.232 1.292 0.117 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.464 -0.410 0.376 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.246 0.167 -0.847 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 3.454 1.124 -1.572 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.837 1.546 -0.937 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.540 0.877 -0.438 0.00 0.00 +0.153 C BRANCH 10 11 ATOM 11 C LIG 1 6.683 0.384 -1.287 0.00 0.00 +0.310 C ATOM 12 O LIG 1 6.965 -0.801 -1.427 0.00 0.00 -0.251 OA BRANCH 11 13 ATOM 13 O LIG 1 7.366 1.427 -1.827 0.00 0.00 -0.465 OA BRANCH 13 15 ATOM 14 C LIG 1 9.728 0.882 -1.890 0.00 0.00 +0.048 C ATOM 15 C LIG 1 8.457 1.083 -2.696 0.00 0.00 +0.229 C ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 4.202 -1.612 1.006 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 3.791 -2.002 2.445 0.00 0.00 -0.015 C ATOM 18 C LIG 1 2.331 -2.433 2.575 0.00 0.00 +0.007 C ATOM 19 C LIG 1 4.113 -0.899 3.457 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -1.345 0.404 -0.267 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -1.251 1.370 -0.567 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -2.158 0.144 0.815 0.00 0.00 +0.235 C ATOM 23 O LIG 1 -2.086 -0.896 1.472 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.192 1.253 1.131 0.00 0.00 +0.167 C BRANCH 24 25 ATOM 25 N LIG 1 -4.420 0.549 1.490 0.00 0.00 -0.269 N ATOM 26 H LIG 1 -4.368 -0.121 2.249 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 -5.328 0.193 0.536 0.00 0.00 +0.401 C ATOM 28 O LIG 1 -5.358 0.633 -0.602 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 -6.160 -0.735 1.060 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -7.217 -1.322 0.256 0.00 0.00 +0.107 C ATOM 31 C LIG 1 -6.649 -2.098 -0.936 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -8.234 -0.264 -0.186 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -7.914 -2.314 1.200 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 -2.733 2.248 2.241 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -2.420 1.543 3.576 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -1.478 3.017 1.790 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -3.851 3.287 2.490 0.00 0.00 +0.013 C ENDBRANCH 24 34 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 -0.202 -0.768 -2.161 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -1.410 -1.618 -2.579 0.00 0.00 +0.010 C BRANCH 38 40 ATOM 40 C LIG 1 -0.106 0.528 -2.995 0.00 0.00 +0.002 C ATOM 41 C LIG 1 0.190 0.275 -4.469 0.00 0.00 +0.004 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 18