REMARK Name = BDB041411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.033 -0.065 1.825 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.786 0.906 2.827 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.514 1.227 3.228 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.526 2.232 4.252 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.733 2.643 4.611 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.596 0.547 2.615 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.403 -0.434 1.620 0.00 0.00 -0.038 A ATOM 8 S LIG 1 -1.939 1.842 3.719 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.089 -0.714 1.250 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.426 -0.480 1.381 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -4.392 -1.086 -1.802 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.388 -0.051 -1.680 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -5.089 1.137 -1.082 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -3.856 1.578 -0.591 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -3.705 2.791 0.017 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -4.797 3.558 0.123 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -6.049 3.225 -0.333 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -2.588 0.773 -0.720 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -2.585 -0.553 -0.083 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -6.191 1.988 -0.946 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.735 -1.402 -0.440 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -4.250 -3.402 -2.880 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.157 -2.306 -2.348 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -4.569 4.750 0.723 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -3.611 4.663 0.887 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.645 -1.118 1.024 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 3.573 -0.103 0.320 0.00 0.00 -0.016 A ATOM 28 C LIG 1 3.183 0.794 -0.712 0.00 0.00 -0.014 A ATOM 29 C LIG 1 1.783 0.946 -1.228 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.199 1.647 -1.199 0.00 0.00 +0.135 A ATOM 31 N LIG 1 4.180 2.626 -2.163 0.00 0.00 -0.128 NA ATOM 32 N LIG 1 5.396 3.157 -2.241 0.00 0.00 -0.063 NA ATOM 33 N LIG 1 6.170 2.525 -1.331 0.00 0.00 -0.230 N ATOM 34 C LIG 1 7.542 2.910 -1.154 0.00 0.00 +0.176 C ATOM 35 C LIG 1 5.471 1.573 -0.649 0.00 0.00 +0.179 A ATOM 36 N LIG 1 5.903 0.759 0.334 0.00 0.00 -0.234 NA ATOM 37 C LIG 1 4.913 -0.051 0.775 0.00 0.00 +0.117 A ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 2.565 -2.542 0.331 0.00 0.00 +0.073 C ATOM 39 C LIG 1 1.828 -3.561 1.243 0.00 0.00 +0.023 C ATOM 40 C LIG 1 3.986 -3.141 0.132 0.00 0.00 +0.023 C BRANCH 38 41 ATOM 41 C LIG 1 1.876 -2.526 -1.031 0.00 0.00 +0.311 C ATOM 42 O LIG 1 0.723 -2.854 -1.267 0.00 0.00 -0.250 OA BRANCH 41 43 ATOM 43 O LIG 1 2.670 -2.114 -2.042 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 2.110 -2.141 -2.845 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 26 38 ENDBRANCH 7 26 TORSDOF 9