REMARK Name = BDB002767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.619 1.593 0.579 0.00 0.00 +0.192 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -0.695 4.986 -1.808 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -0.137 3.868 -2.438 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.297 2.773 -1.681 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.189 2.778 -0.281 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -0.382 3.902 0.342 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.816 4.995 -0.413 0.00 0.00 +0.015 A BRANCH 2 8 ATOM 8 C LIG 1 -1.173 6.176 -2.563 0.00 0.00 +0.339 C ATOM 9 O LIG 1 -1.666 7.158 -2.031 0.00 0.00 -0.245 OA BRANCH 8 11 ATOM 10 C LIG 1 -1.422 7.112 -4.688 0.00 0.00 +0.280 C ATOM 11 O LIG 1 -0.986 6.006 -3.896 0.00 0.00 -0.464 OA ENDBRANCH 8 11 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 1.817 0.779 -0.016 0.00 0.00 +0.238 C ATOM 13 N LIG 1 1.695 -0.596 0.045 0.00 0.00 -0.311 N ATOM 14 H LIG 1 0.906 -0.984 0.545 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 2.826 1.321 -0.464 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 2.781 -1.500 -0.313 0.00 0.00 +0.073 C ATOM 17 C LIG 1 3.784 -1.594 0.852 0.00 0.00 +0.022 C ATOM 18 C LIG 1 4.447 -2.963 0.931 0.00 0.00 +0.002 C ATOM 19 C LIG 1 3.418 -4.075 1.146 0.00 0.00 +0.000 C ATOM 20 C LIG 1 2.072 -3.803 0.471 0.00 0.00 +0.002 C ATOM 21 C LIG 1 2.215 -2.869 -0.725 0.00 0.00 +0.022 C ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 1 22 ATOM 22 N LIG 1 -0.526 0.746 1.028 0.00 0.00 -0.284 N ATOM 23 C LIG 1 -0.533 0.055 2.249 0.00 0.00 +0.221 C ATOM 24 O LIG 1 -1.357 -0.839 2.450 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 0.533 0.434 3.280 0.00 0.00 +0.138 C BRANCH 25 26 ATOM 26 C LIG 1 0.466 -0.437 4.500 0.00 0.00 -0.001 A ATOM 27 S LIG 1 -0.379 0.094 5.894 0.00 0.00 -0.101 S ATOM 28 C LIG 1 0.003 -1.337 6.747 0.00 0.00 +0.045 A ATOM 29 C LIG 1 0.765 -2.201 5.994 0.00 0.00 +0.008 A ATOM 30 C LIG 1 1.036 -1.681 4.696 0.00 0.00 +0.011 A ENDBRANCH 25 26 ENDBRANCH 23 25 BRANCH 22 31 ATOM 31 C LIG 1 -1.648 0.476 0.101 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 C LIG 1 -1.385 -0.675 -0.891 0.00 0.00 +0.103 C BRANCH 32 33 ATOM 33 N LIG 1 -2.501 -0.937 -1.817 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 -3.717 -1.387 -1.097 0.00 0.00 +0.112 C ATOM 35 C LIG 1 -4.644 -2.226 -1.991 0.00 0.00 +0.175 C ATOM 36 O LIG 1 -4.032 -3.447 -2.429 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -2.607 -3.350 -2.552 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -2.126 -1.923 -2.857 0.00 0.00 +0.112 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 1 22 TORSDOF 11