REMARK Name = BDB050795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.462 -1.050 -1.778 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.079 -0.420 -2.994 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.224 -0.524 -3.502 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.365 0.192 -4.741 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -0.794 0.813 -5.141 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.172 -1.275 -2.763 0.00 0.00 +0.129 A ATOM 7 C LIG 1 0.809 -1.935 -1.588 0.00 0.00 +0.046 A ATOM 8 S LIG 1 -2.067 0.546 -4.043 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.486 -1.814 -1.102 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.848 -0.946 -1.176 0.00 0.00 +0.079 C BRANCH 10 11 ATOM 11 C LIG 1 -3.146 0.389 -0.479 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 C LIG 1 -2.215 0.550 0.727 0.00 0.00 +0.334 C ATOM 13 O LIG 1 -2.365 0.085 1.848 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 -1.132 1.309 0.453 0.00 0.00 -0.479 OA ATOM 15 H LIG 1 -0.626 1.315 1.293 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 O LIG 1 -4.524 0.346 -0.083 0.00 0.00 -0.365 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.040 1.633 0.256 0.00 0.00 +0.161 C BRANCH 17 18 ATOM 18 C LIG 1 -6.440 1.467 0.837 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -6.411 0.763 2.199 0.00 0.00 +0.002 C BRANCH 19 20 ATOM 20 C LIG 1 -7.807 0.566 2.800 0.00 0.00 -0.000 C BRANCH 20 22 ATOM 21 C LIG 1 -8.632 -1.200 1.130 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -8.396 -0.833 2.587 0.00 0.00 -0.003 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 23 ATOM 23 O LIG 1 2.460 -1.416 -3.237 0.00 0.00 -0.491 OA BRANCH 23 24 ATOM 24 C LIG 1 3.386 -0.649 -2.448 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 4.562 -1.550 -2.078 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 5.561 -0.854 -1.228 0.00 0.00 +0.086 A ATOM 27 C LIG 1 6.815 -0.375 -1.548 0.00 0.00 +0.126 A ATOM 28 C LIG 1 7.633 -0.343 -2.773 0.00 0.00 +0.088 C ATOM 29 O LIG 1 7.356 0.173 -0.420 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 6.392 -0.002 0.541 0.00 0.00 +0.228 A ATOM 31 N LIG 1 5.301 -0.604 0.101 0.00 0.00 -0.214 NA BRANCH 30 32 ATOM 32 C LIG 1 6.695 0.490 1.883 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.741 0.354 2.902 0.00 0.00 +0.013 A ATOM 34 C LIG 1 6.002 0.814 4.196 0.00 0.00 +0.001 A ATOM 35 C LIG 1 7.223 1.415 4.488 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.182 1.558 3.488 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.920 1.097 2.193 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 15