REMARK Name = BDB056637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.551 0.774 0.651 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.713 -0.014 0.699 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.659 0.357 -0.486 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.955 1.858 -0.503 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.727 2.748 -0.243 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.987 3.566 1.044 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.593 2.008 0.004 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.660 2.581 -0.239 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.509 -1.531 0.708 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.048 -2.208 -0.391 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.189 -3.598 -0.382 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.246 -4.331 0.717 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.079 -6.043 0.730 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.822 -3.685 1.807 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.958 -2.294 1.801 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.981 -0.408 -0.517 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.342 -1.116 -1.676 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.540 -1.829 -1.724 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.963 -2.694 -3.150 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.398 -1.845 -0.627 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.056 -1.140 0.526 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.857 -0.425 0.581 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.759 0.422 1.456 0.00 0.00 +0.078 C BRANCH 23 25 ATOM 24 C LIG 1 2.600 0.167 3.863 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.425 0.004 2.904 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.725 -0.552 0.753 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 3.096 -0.111 -0.660 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 S LIG 1 4.154 -1.297 -1.463 0.00 0.00 -0.034 S ATOM 29 O LIG 1 3.383 -2.503 -1.705 0.00 0.00 -0.175 OA ATOM 30 O LIG 1 5.410 -1.348 -0.740 0.00 0.00 -0.175 OA ATOM 31 C LIG 1 4.468 -0.538 -3.038 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -0.518 3.756 -1.406 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -0.018 3.099 -2.678 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -0.082 1.905 -2.923 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 0.482 3.989 -3.564 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 0.500 4.909 -3.238 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10