REMARK Name = BDB046364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.251 -2.254 2.248 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.365 -1.254 1.810 0.00 0.00 +0.124 A ATOM 3 C LIG 1 0.574 -0.610 0.586 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.645 -0.979 -0.228 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.527 -1.972 0.199 0.00 0.00 +0.129 A ATOM 6 C LIG 1 2.323 -2.618 1.418 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.077 -2.937 3.584 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 3.064 -1.894 4.798 0.00 0.00 +0.004 C ATOM 9 C LIG 1 1.556 -2.100 4.775 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 -0.650 -0.890 2.654 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.947 -0.839 2.046 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 -2.486 0.584 2.160 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 -3.840 0.742 1.479 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 -4.779 -0.124 2.114 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.056 -0.131 1.621 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -6.537 0.655 0.570 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -7.875 0.558 0.146 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -8.722 -0.346 0.806 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -8.248 -1.131 1.857 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -6.919 -1.021 2.261 0.00 0.00 +0.045 A BRANCH 17 21 ATOM 21 C LIG 1 -8.364 1.395 -0.957 0.00 0.00 +0.084 A ATOM 22 C LIG 1 -7.767 1.680 -2.126 0.00 0.00 +0.208 A ATOM 23 N LIG 1 -8.487 2.497 -2.942 0.00 0.00 -0.287 N ATOM 24 H LIG 1 -8.198 2.826 -3.849 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 -9.701 2.909 -2.447 0.00 0.00 +0.291 A ATOM 26 O LIG 1 -10.500 3.641 -3.005 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 -9.916 2.193 -0.848 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 -6.556 1.235 -2.554 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 -6.457 1.499 -3.482 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 3.585 -2.396 -0.571 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 4.447 -1.432 -1.044 0.00 0.00 +0.128 A ATOM 32 C LIG 1 4.904 -1.586 -2.351 0.00 0.00 +0.047 A ATOM 33 C LIG 1 5.807 -0.664 -2.889 0.00 0.00 +0.012 A ATOM 34 C LIG 1 6.279 0.418 -2.127 0.00 0.00 -0.018 A ATOM 35 C LIG 1 5.822 0.541 -0.803 0.00 0.00 +0.012 A ATOM 36 C LIG 1 4.919 -0.379 -0.261 0.00 0.00 +0.047 A BRANCH 34 37 ATOM 37 C LIG 1 7.231 1.388 -2.695 0.00 0.00 -0.018 A ATOM 38 C LIG 1 8.434 1.694 -2.036 0.00 0.00 +0.008 A ATOM 39 C LIG 1 9.338 2.614 -2.575 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.053 3.245 -3.783 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.868 2.956 -4.453 0.00 0.00 +0.001 A ATOM 42 C LIG 1 6.965 2.036 -3.913 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13