REMARK Name = BDB009725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.555 -0.641 0.176 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.414 -0.100 1.246 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.870 0.189 0.798 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.418 -1.012 0.012 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.529 -1.489 -1.152 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.647 -0.563 -2.381 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.032 -1.519 -0.787 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.262 -2.225 -1.442 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.390 -0.946 2.524 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.326 -0.293 3.769 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.325 -1.020 4.963 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.394 -2.409 4.928 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.392 -3.304 6.396 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.464 -3.076 3.708 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.466 -2.349 2.514 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.120 1.527 0.099 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.099 2.335 -0.423 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.393 3.557 -1.035 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.111 4.520 -1.659 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.707 3.999 -1.141 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.736 3.212 -0.630 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.444 1.992 -0.015 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.923 -0.439 0.313 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 3.054 -1.415 1.363 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.655 -1.698 0.832 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.536 0.098 -1.017 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 2.690 1.031 -0.743 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 2.208 2.420 -0.525 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 3.966 0.869 -1.894 0.00 0.00 +0.037 S ATOM 30 O LIG 1 4.178 -0.553 -2.082 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.639 1.717 -3.020 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 5.546 1.480 -1.234 0.00 0.00 +0.101 C ATOM 33 C LIG 1 5.580 1.842 0.225 0.00 0.00 +0.033 C ATOM 34 C LIG 1 5.591 2.927 -0.827 0.00 0.00 +0.033 C ATOM 35 C LIG 1 6.714 0.860 -1.917 0.00 0.00 +0.037 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.909 -2.941 -1.569 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -4.315 -3.144 -2.091 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -5.241 -2.360 -1.976 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.468 -4.349 -2.690 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.652 -4.885 -2.725 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11