REMARK Name = BDB011880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.373 0.458 -0.335 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.708 -0.580 0.751 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.488 -1.088 1.578 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.591 -1.680 0.321 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.504 -2.192 1.268 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.581 -3.396 1.534 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -1.250 -2.500 -0.836 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.047 -2.400 -1.590 0.00 0.00 +0.058 A ATOM 9 C LIG 1 0.176 -3.309 -2.651 0.00 0.00 +0.026 A ATOM 10 C LIG 1 -0.761 -4.281 -2.999 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -1.961 -4.354 -2.308 0.00 0.00 +0.054 A ATOM 12 N LIG 1 0.930 -1.370 -1.353 0.00 0.00 -0.262 N ATOM 13 C LIG 1 -2.200 -3.466 -1.255 0.00 0.00 +0.044 A ATOM 14 C LIG 1 0.427 -0.083 -1.509 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.622 0.600 -2.519 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.371 1.962 -0.198 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -1.540 1.138 -0.918 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.523 1.240 -1.928 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -2.339 2.008 1.035 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.415 2.761 -1.028 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -2.769 3.538 -2.171 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -5.505 3.842 -0.415 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -4.083 3.730 -0.126 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -3.955 3.401 0.836 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 11 25 ATOM 25 C LIG 1 -2.946 -5.327 -2.682 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -3.721 -6.125 -3.014 0.00 0.00 -0.191 NA ENDBRANCH 11 25 BRANCH 5 27 ATOM 27 C LIG 1 -3.427 -1.227 1.965 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 S LIG 1 -4.858 -0.983 0.946 0.00 0.00 -0.025 S ATOM 29 O LIG 1 -5.659 -2.191 0.948 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.457 -0.369 -0.305 0.00 0.00 -0.174 OA ATOM 31 C LIG 1 -5.763 0.244 1.857 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 12 32 ATOM 32 C LIG 1 2.304 -1.548 -1.837 0.00 0.00 +0.171 C BRANCH 32 33 ATOM 33 C LIG 1 3.242 -0.936 -0.829 0.00 0.00 +0.089 A ATOM 34 C LIG 1 4.032 -1.607 0.139 0.00 0.00 +0.025 A ATOM 35 C LIG 1 4.696 -0.595 0.832 0.00 0.00 +0.075 A ATOM 36 C LIG 1 5.676 -0.892 1.797 0.00 0.00 +0.028 A ATOM 37 C LIG 1 5.902 -2.235 2.116 0.00 0.00 +0.002 A ATOM 38 C LIG 1 5.197 -3.252 1.480 0.00 0.00 +0.001 A ATOM 39 N LIG 1 4.202 0.597 0.315 0.00 0.00 -0.231 N ATOM 40 C LIG 1 4.263 -2.953 0.484 0.00 0.00 +0.012 A ATOM 41 N LIG 1 3.412 0.390 -0.768 0.00 0.00 -0.169 NA BRANCH 39 42 ATOM 42 C LIG 1 4.432 1.934 0.741 0.00 0.00 +0.083 A ATOM 43 C LIG 1 4.471 2.315 2.093 0.00 0.00 +0.077 A ATOM 44 C LIG 1 4.740 3.656 2.418 0.00 0.00 +0.021 A ATOM 45 C LIG 1 4.935 4.610 1.418 0.00 0.00 +0.001 A ATOM 46 C LIG 1 4.836 4.242 0.080 0.00 0.00 +0.002 A ATOM 47 C LIG 1 4.574 2.914 -0.260 0.00 0.00 +0.029 A BRANCH 43 48 ATOM 48 C LIG 1 4.099 1.446 3.173 0.00 0.00 +0.101 C ATOM 49 N LIG 1 3.783 0.767 4.060 0.00 0.00 -0.191 NA ENDBRANCH 43 48 ENDBRANCH 39 42 ENDBRANCH 32 33 ENDBRANCH 12 32 TORSDOF 10