REMARK Name = BDB061274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.690 3.622 -0.629 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 -4.113 2.550 -0.482 0.00 0.00 +0.197 A ATOM 3 C LIG 1 -2.851 2.456 0.264 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -2.240 1.204 0.394 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -1.023 1.066 1.089 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -0.469 2.222 1.667 0.00 0.00 +0.128 A ATOM 7 C LIG 1 -1.079 3.470 1.549 0.00 0.00 +0.092 A ATOM 8 O LIG 1 -2.802 0.065 -0.139 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 -3.981 0.166 -0.855 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.268 3.587 0.842 0.00 0.00 +0.135 A ATOM 11 C LIG 1 -4.653 1.308 -1.048 0.00 0.00 +0.098 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.475 -1.119 -1.384 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -4.925 -1.240 -2.708 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.379 -2.469 -3.193 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.382 -3.581 -2.361 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -4.934 -3.489 -1.049 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -4.478 -2.259 -0.564 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 -5.835 -4.758 -2.877 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -5.799 -5.439 -2.185 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 9 12 BRANCH 6 20 ATOM 20 O LIG 1 0.705 2.186 2.370 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 1.134 1.321 2.180 0.00 0.00 +0.292 HD ENDBRANCH 6 20 BRANCH 10 22 ATOM 22 O LIG 1 -2.817 4.838 0.755 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -3.649 4.776 0.235 0.00 0.00 +0.292 HD ENDBRANCH 10 22 BRANCH 5 24 ATOM 24 C LIG 1 -0.401 -0.305 1.279 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 N LIG 1 1.073 -0.281 1.301 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 1.614 -1.523 1.896 0.00 0.00 +0.100 C ATOM 27 C LIG 1 3.105 -1.804 1.565 0.00 0.00 +0.100 C ATOM 28 N LIG 1 3.837 -0.591 1.179 0.00 0.00 -0.296 NA ATOM 29 C LIG 1 3.200 0.038 0.002 0.00 0.00 +0.100 C ATOM 30 C LIG 1 1.652 -0.092 -0.043 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 5.261 -0.871 0.968 0.00 0.00 +0.120 C BRANCH 31 32 ATOM 32 C LIG 1 6.039 0.409 0.831 0.00 0.00 -0.026 A ATOM 33 C LIG 1 6.141 1.382 1.811 0.00 0.00 +0.050 A ATOM 34 S LIG 1 7.111 2.707 1.336 0.00 0.00 -0.105 S ATOM 35 C LIG 1 7.417 2.004 -0.191 0.00 0.00 +0.045 A ATOM 36 C LIG 1 6.792 0.785 -0.332 0.00 0.00 +0.012 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8