REMARK Name = BDB009809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.810 3.754 1.525 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.944 2.532 0.589 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.555 2.088 0.124 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.356 2.916 0.030 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.381 0.766 -0.277 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.312 -0.332 0.092 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.708 0.107 0.611 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.596 1.407 1.411 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.492 -1.335 -1.050 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.315 -2.709 -0.809 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.489 -3.641 -1.837 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.842 -3.206 -3.112 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.049 -4.351 -4.381 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.024 -1.849 -3.369 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.854 -0.917 -2.342 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.410 -0.970 1.437 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.866 -1.458 2.636 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.532 -2.445 3.365 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.850 -3.028 4.833 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.743 -2.961 2.914 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.293 -2.489 1.724 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.631 -1.501 0.991 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.991 0.359 -0.710 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 1.226 0.878 -2.124 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.543 0.737 -2.852 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.376 -0.116 -3.258 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.123 0.759 0.292 0.00 0.00 +0.155 C BRANCH 27 28 ATOM 28 N LIG 1 3.004 -0.425 0.548 0.00 0.00 -0.189 N BRANCH 28 29 ATOM 29 C LIG 1 4.386 -0.279 0.255 0.00 0.00 +0.140 A ATOM 30 N LIG 1 4.976 0.822 0.763 0.00 0.00 -0.239 NA ATOM 31 C LIG 1 6.304 0.947 0.546 0.00 0.00 +0.113 A ATOM 32 C LIG 1 7.066 0.008 -0.132 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.431 -1.129 -0.625 0.00 0.00 +0.005 A ATOM 34 C LIG 1 5.065 -1.283 -0.420 0.00 0.00 +0.045 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 2.679 -1.351 1.921 0.00 0.00 +0.044 S ATOM 36 O LIG 1 3.437 -2.582 1.858 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 1.239 -1.407 2.085 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 3.325 -0.365 3.263 0.00 0.00 +0.218 C ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -2.792 2.892 -0.649 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -2.256 4.054 -1.442 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -2.407 5.235 -1.182 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -1.576 3.664 -2.536 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -1.240 4.503 -2.917 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11