REMARK Name = BDB013458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.260 1.147 1.288 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.113 1.691 2.579 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.926 2.868 3.050 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.793 1.097 3.470 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.571 0.002 3.088 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.460 -0.539 1.804 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.542 0.050 0.916 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.238 1.717 0.276 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 3.726 -0.517 -0.077 0.00 0.00 +0.189 C ATOM 10 O LIG 1 4.791 0.060 -0.857 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 4.424 0.923 -1.845 0.00 0.00 +0.147 A ATOM 12 C LIG 1 3.886 2.187 -1.628 0.00 0.00 +0.147 A ATOM 13 C LIG 1 3.543 3.009 -2.711 0.00 0.00 +0.032 A ATOM 14 C LIG 1 3.766 2.572 -4.016 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.352 1.329 -4.237 0.00 0.00 +0.004 A ATOM 16 S LIG 1 3.695 2.807 0.010 0.00 0.00 +0.065 S ATOM 17 O LIG 1 2.980 4.066 -0.074 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 4.979 2.735 0.671 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 2.649 1.683 0.712 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 4.692 0.515 -3.155 0.00 0.00 +0.047 A ATOM 21 C LIG 1 3.236 0.374 1.080 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 3.089 -2.429 -1.638 0.00 0.00 +0.007 C ATOM 23 C LIG 1 2.605 -1.189 -0.894 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -2.304 -1.720 1.312 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -3.378 -1.263 0.326 0.00 0.00 -0.033 A ATOM 26 C LIG 1 -3.398 -1.693 -0.949 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -4.449 -1.241 -1.902 0.00 0.00 +0.251 A ATOM 28 O LIG 1 -4.437 -1.681 -3.049 0.00 0.00 -0.268 OA ATOM 29 N LIG 1 -5.377 -0.335 -1.400 0.00 0.00 -0.318 N ATOM 30 C LIG 1 -6.441 0.137 -2.268 0.00 0.00 +0.152 C ATOM 31 C LIG 1 -5.353 0.083 -0.083 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -4.409 -0.341 0.767 0.00 0.00 +0.022 A ENDBRANCH 24 25 BRANCH 24 33 ATOM 33 C LIG 1 -2.888 -2.597 2.434 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -3.513 -3.855 1.905 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.664 -4.215 2.087 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -2.655 -4.629 1.216 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.193 -5.410 0.962 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 24 33 ENDBRANCH 6 24 TORSDOF 8