REMARK Name = BDB046171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.439 -1.653 1.509 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 -4.805 -1.824 1.363 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -5.986 -1.188 0.957 0.00 0.00 +0.174 A ATOM 4 C LIG 1 -6.061 0.063 0.369 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -7.459 0.265 0.149 0.00 0.00 +0.121 A ATOM 6 N LIG 1 -8.160 -0.807 0.556 0.00 0.00 -0.077 NA ATOM 7 C LIG 1 -4.868 0.769 0.139 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.657 0.178 0.522 0.00 0.00 +0.047 A ATOM 9 O LIG 1 -7.241 -1.699 1.070 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 -3.626 -1.098 1.098 0.00 0.00 +0.127 A BRANCH 5 11 ATOM 11 C LIG 1 -8.132 1.423 -0.436 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -7.745 2.728 -0.100 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -8.392 3.827 -0.669 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -9.433 3.633 -1.575 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -9.834 2.341 -1.909 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -9.188 1.240 -1.340 0.00 0.00 +0.010 A ENDBRANCH 5 11 BRANCH 2 17 ATOM 17 C LIG 1 -4.791 -3.186 2.005 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -5.498 -4.564 -0.024 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -4.436 -4.321 1.040 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 -1.449 -1.750 0.477 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 C LIG 1 -0.197 -1.007 0.932 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 0.914 -1.090 -0.109 0.00 0.00 +0.044 C BRANCH 22 23 ATOM 23 C LIG 1 2.174 -0.361 0.351 0.00 0.00 +0.229 C BRANCH 23 24 ATOM 24 O LIG 1 3.144 -0.476 -0.688 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 4.364 0.099 -0.467 0.00 0.00 +0.121 A ATOM 26 C LIG 1 5.285 -0.063 -1.499 0.00 0.00 +0.046 A ATOM 27 C LIG 1 6.571 0.478 -1.402 0.00 0.00 +0.008 A ATOM 28 C LIG 1 6.979 1.197 -0.264 0.00 0.00 -0.041 A ATOM 29 C LIG 1 6.036 1.353 0.764 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.745 0.811 0.666 0.00 0.00 +0.046 A BRANCH 28 31 ATOM 31 C LIG 1 8.400 1.785 -0.185 0.00 0.00 +0.000 C ATOM 32 C LIG 1 8.713 2.483 1.161 0.00 0.00 +0.016 C ATOM 33 C LIG 1 8.525 2.878 -1.277 0.00 0.00 +0.016 C BRANCH 31 34 ATOM 34 C LIG 1 9.487 0.714 -0.462 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 9.423 -0.493 0.434 0.00 0.00 +0.306 C ATOM 36 O LIG 1 8.944 -1.579 0.152 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 10.003 -0.295 1.632 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 9.888 -1.156 2.088 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14