REMARK Name = BDB049112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.221 3.112 -0.742 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -0.641 2.066 0.056 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.810 1.566 -0.479 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -2.030 2.346 -1.607 0.00 0.00 +0.089 A ATOM 5 C LIG 1 -3.152 2.100 -2.409 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -4.029 1.067 -2.047 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -3.810 0.277 -0.905 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.678 0.529 -0.103 0.00 0.00 +0.036 A ATOM 9 N LIG 1 -1.049 3.290 -1.752 0.00 0.00 -0.232 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -4.747 -0.803 -0.549 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -4.294 -2.116 -0.338 0.00 0.00 +0.054 A ATOM 12 C LIG 1 -5.173 -3.151 0.004 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -6.532 -2.875 0.141 0.00 0.00 +0.045 A ATOM 14 C LIG 1 -7.004 -1.577 -0.064 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.120 -0.552 -0.406 0.00 0.00 +0.009 A BRANCH 12 16 ATOM 16 O LIG 1 -4.578 -4.371 0.176 0.00 0.00 -0.495 OA ATOM 17 C LIG 1 -5.432 -5.464 0.488 0.00 0.00 +0.277 C ENDBRANCH 12 16 ENDBRANCH 7 10 BRANCH 1 18 ATOM 18 C LIG 1 1.001 3.938 -0.497 0.00 0.00 +0.074 C BRANCH 18 20 ATOM 19 C LIG 1 1.919 6.018 0.588 0.00 0.00 +0.004 C ATOM 20 C LIG 1 0.677 5.175 0.340 0.00 0.00 +0.004 C ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.011 1.603 1.285 0.00 0.00 +0.158 C BRANCH 21 22 ATOM 22 C LIG 1 1.195 0.727 1.038 0.00 0.00 -0.028 A ATOM 23 C LIG 1 1.132 -0.391 0.195 0.00 0.00 +0.006 A ATOM 24 C LIG 1 2.258 -1.195 -0.009 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.474 -0.909 0.629 0.00 0.00 -0.017 A ATOM 26 C LIG 1 3.526 0.196 1.491 0.00 0.00 +0.009 A ATOM 27 C LIG 1 2.402 1.001 1.697 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 4.660 -1.752 0.410 0.00 0.00 -0.004 A ATOM 29 C LIG 1 5.319 -1.860 -0.832 0.00 0.00 +0.067 A ATOM 30 C LIG 1 6.397 -2.743 -1.001 0.00 0.00 +0.015 A ATOM 31 C LIG 1 6.857 -3.504 0.072 0.00 0.00 +0.001 A ATOM 32 C LIG 1 6.236 -3.394 1.312 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.149 -2.531 1.478 0.00 0.00 +0.009 A BRANCH 29 34 ATOM 34 C LIG 1 4.919 -1.083 -2.023 0.00 0.00 +0.337 C ATOM 35 O LIG 1 4.780 -1.532 -3.146 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 4.810 0.229 -1.760 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 4.543 0.627 -2.613 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9