REMARK Name = BDB064612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.238 0.996 0.294 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.912 1.410 0.920 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.200 0.997 1.805 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.667 1.533 -0.728 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.182 0.573 1.234 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.317 -0.316 0.634 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.882 -0.256 0.923 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -0.284 -1.513 0.274 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -1.492 -2.394 -0.028 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.619 -1.398 -0.289 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.762 1.389 2.064 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -1.800 -3.200 1.111 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -2.007 -2.606 1.855 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.678 0.551 0.816 0.00 0.00 +0.165 C BRANCH 14 17 ATOM 15 C LIG 1 -6.784 -0.791 2.488 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -6.329 0.617 2.753 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -5.448 1.186 1.886 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -5.109 2.091 2.197 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -6.741 1.259 3.717 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.957 1.304 -0.486 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -5.198 0.502 -1.754 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -6.351 1.184 -1.083 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -4.273 2.645 -0.632 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.626 2.619 0.522 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 2.501 3.065 1.707 0.00 0.00 +0.231 C ATOM 26 O LIG 1 2.693 2.369 2.703 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 3.075 4.301 1.610 0.00 0.00 -0.328 N ATOM 28 H LIG 1 3.554 4.627 2.441 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 2.695 5.010 0.995 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.435 2.463 -0.779 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.346 1.256 -0.825 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.585 1.260 -0.176 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.407 0.128 -0.209 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.019 -1.036 -0.892 0.00 0.00 -0.018 A ATOM 35 C LIG 1 3.778 -1.025 -1.548 0.00 0.00 +0.009 A ATOM 36 C LIG 1 2.953 0.104 -1.517 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 5.885 -2.228 -0.917 0.00 0.00 -0.018 A ATOM 38 C LIG 1 6.225 -2.854 -2.128 0.00 0.00 +0.008 A ATOM 39 C LIG 1 7.048 -3.984 -2.151 0.00 0.00 +0.001 A ATOM 40 C LIG 1 7.547 -4.508 -0.962 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.222 -3.905 0.251 0.00 0.00 +0.001 A ATOM 42 C LIG 1 6.398 -2.776 0.272 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10