REMARK Name = BDB024618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.946 0.900 -1.893 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.221 0.119 -0.977 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.903 -1.083 -0.451 0.00 0.00 +0.082 C ATOM 4 C LIG 1 7.032 -0.708 0.524 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.985 -2.092 0.256 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.647 -2.181 -0.445 0.00 0.00 +0.041 C ATOM 7 C LIG 1 3.028 -0.814 -0.399 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.659 -0.620 -0.121 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.693 -1.554 0.147 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.432 -0.889 0.325 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -0.217 0.473 0.222 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.122 0.660 -0.087 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.904 1.794 -0.326 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.261 1.592 -0.614 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.832 0.314 -0.673 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.137 0.724 -2.141 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.167 1.566 0.413 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.827 1.578 1.802 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -2.742 2.793 1.975 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.778 2.878 0.849 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -3.103 2.904 -0.526 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -2.193 1.690 -0.724 0.00 0.00 +0.027 C BRANCH 20 23 ATOM 23 S LIG 1 -4.918 4.256 1.078 0.00 0.00 -0.031 S ATOM 24 O LIG 1 -5.861 4.239 -0.024 0.00 0.00 -0.174 OA ATOM 25 O LIG 1 -5.400 4.207 2.446 0.00 0.00 -0.174 OA ATOM 26 C LIG 1 -3.942 5.735 0.918 0.00 0.00 +0.194 C ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.924 2.587 -3.530 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.205 1.837 -2.551 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.737 -1.568 0.612 0.00 0.00 +0.093 C BRANCH 29 30 ATOM 30 C LIG 1 -1.903 -2.851 -0.224 0.00 0.00 +0.135 C BRANCH 30 31 ATOM 31 C LIG 1 -3.039 -3.705 0.322 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -2.746 -4.861 1.062 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.775 -5.650 1.579 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.104 -5.291 1.368 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.407 -4.141 0.643 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.382 -3.349 0.124 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -2.110 -2.516 -1.699 0.00 0.00 +0.313 C ATOM 38 O LIG 1 -2.389 -1.408 -2.135 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.999 -3.595 -2.514 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 -1.834 -4.426 -2.029 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8