REMARK Name = BDB063469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.638 -1.106 -0.153 0.00 0.00 +0.028 C ATOM 2 C LIG 1 0.795 0.251 -0.905 0.00 0.00 +0.041 C ATOM 3 C LIG 1 2.231 0.554 -1.332 0.00 0.00 +0.109 C ATOM 4 N LIG 1 3.116 0.573 -0.172 0.00 0.00 -0.309 N ATOM 5 C LIG 1 2.765 -0.245 0.986 0.00 0.00 +0.109 C ATOM 6 C LIG 1 1.981 -1.479 0.538 0.00 0.00 +0.041 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.276 1.294 -0.135 0.00 0.00 +0.162 A ATOM 8 S LIG 1 4.932 2.135 -1.501 0.00 0.00 -0.052 S ATOM 9 C LIG 1 6.266 2.675 -0.567 0.00 0.00 +0.042 A ATOM 10 C LIG 1 6.134 2.179 0.727 0.00 0.00 +0.080 A ATOM 11 C LIG 1 7.124 2.495 1.681 0.00 0.00 +0.030 A ATOM 12 C LIG 1 8.211 3.296 1.315 0.00 0.00 +0.022 A ATOM 13 C LIG 1 8.316 3.778 0.015 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 9.662 4.762 -0.418 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 7.351 3.480 -0.951 0.00 0.00 +0.037 A ATOM 16 N LIG 1 5.015 1.402 0.950 0.00 0.00 -0.225 NA ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 N LIG 1 0.148 -2.178 -1.062 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 0.009 -3.515 -0.476 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -0.352 -4.374 -1.678 0.00 0.00 +0.017 C ATOM 20 C LIG 1 0.292 -3.677 -2.868 0.00 0.00 +0.017 C ATOM 21 C LIG 1 0.884 -2.389 -2.310 0.00 0.00 +0.085 C ENDBRANCH 1 17 BRANCH 1 22 ATOM 22 C LIG 1 -0.440 -0.895 0.965 0.00 0.00 +0.063 C BRANCH 22 23 ATOM 23 C LIG 1 -1.851 -0.584 0.453 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 O LIG 1 -2.679 -0.355 1.597 0.00 0.00 -0.492 OA BRANCH 24 27 ATOM 25 C LIG 1 -4.046 0.449 3.866 0.00 0.00 +0.047 C ATOM 26 C LIG 1 -4.686 0.464 2.505 0.00 0.00 -0.009 A ATOM 27 C LIG 1 -3.968 0.054 1.369 0.00 0.00 +0.124 A ATOM 28 C LIG 1 -4.590 0.073 0.115 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -5.918 0.507 -0.026 0.00 0.00 -0.033 A ATOM 30 C LIG 1 -6.619 0.931 1.108 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -6.009 0.906 2.363 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 C LIG 1 -6.576 0.527 -1.386 0.00 0.00 +0.155 C BRANCH 32 33 ATOM 33 C LIG 1 -6.171 1.697 -2.249 0.00 0.00 +0.309 C ATOM 34 O LIG 1 -5.269 2.497 -2.071 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.935 1.786 -3.361 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -6.571 2.566 -3.829 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9