REMARK Name = BDB033280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.454 -2.084 -1.285 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.749 -1.586 -1.394 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.646 -2.357 -2.111 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.324 -3.506 -2.732 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -3.050 -3.890 -2.587 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.102 -3.240 -1.897 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.765 -0.367 1.472 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.257 0.848 0.829 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.200 0.600 -0.248 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.132 -0.388 0.236 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.053 -1.635 -0.673 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.465 -1.443 -0.516 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.315 -0.050 -0.213 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.264 -0.700 1.733 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.682 -1.208 2.017 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.681 -1.165 0.630 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.099 1.246 -0.493 0.00 0.00 +0.103 C ATOM 18 C LIG 1 5.658 1.528 -0.939 0.00 0.00 +0.180 C ATOM 19 O LIG 1 4.836 0.351 -0.914 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.026 -0.509 0.222 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.759 0.158 1.386 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.120 0.692 0.940 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 7.706 0.222 -1.395 0.00 0.00 -0.175 NA ATOM 24 H LIG 1 6.993 -0.418 -1.757 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 8.610 0.789 -2.678 0.00 0.00 +0.095 S ATOM 26 O LIG 1 7.913 1.896 -3.281 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 9.049 -0.351 -3.440 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 9.925 1.416 -1.858 0.00 0.00 -0.180 NA ATOM 29 H LIG 1 10.444 2.012 -2.503 0.00 0.00 +0.149 HD BRANCH 28 31 ATOM 30 C LIG 1 11.782 1.194 -0.301 0.00 0.00 +0.022 C ATOM 31 C LIG 1 10.799 0.439 -1.179 0.00 0.00 +0.103 C ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 32 ATOM 32 O LIG 1 -4.133 -0.450 -0.739 0.00 0.00 -0.450 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.675 0.595 -1.456 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -5.357 1.581 -0.722 0.00 0.00 +0.082 A ATOM 35 C LIG 1 -5.904 2.704 -1.349 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -5.778 2.831 -2.724 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.304 3.896 -3.340 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.097 1.875 -3.472 0.00 0.00 +0.042 A ATOM 39 C LIG 1 -4.532 0.764 -2.840 0.00 0.00 +0.050 A BRANCH 34 40 ATOM 40 C LIG 1 -5.415 1.524 0.750 0.00 0.00 +0.251 C ATOM 41 N LIG 1 -6.278 0.604 1.369 0.00 0.00 -0.291 N ATOM 42 O LIG 1 -4.686 2.316 1.342 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -7.255 -0.239 0.607 0.00 0.00 +0.088 C ATOM 44 C LIG 1 -8.716 -0.245 1.106 0.00 0.00 +0.098 C ATOM 45 C LIG 1 -8.758 -1.746 0.738 0.00 0.00 +0.252 C ATOM 46 F LIG 1 -9.434 -2.543 1.593 0.00 0.00 -0.206 F ATOM 47 F LIG 1 -9.217 -2.020 -0.505 0.00 0.00 -0.206 F ATOM 48 C LIG 1 -7.218 -1.758 0.882 0.00 0.00 +0.098 C ENDBRANCH 41 43 BRANCH 41 49 ATOM 49 C LIG 1 -6.237 0.505 2.848 0.00 0.00 +0.070 C ATOM 50 C LIG 1 -6.721 1.784 3.535 0.00 0.00 +0.028 C ATOM 51 C LIG 1 -4.864 0.067 3.366 0.00 0.00 +0.028 C ENDBRANCH 41 49 ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 12