REMARK Name = BDB013602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.804 1.534 0.037 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.446 1.220 0.183 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.437 1.218 -0.915 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.054 1.555 -2.192 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.831 1.589 -3.408 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.416 1.862 -2.338 0.00 0.00 +0.004 A ATOM 7 C LIG 1 2.280 1.847 -1.242 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.716 1.549 1.262 0.00 0.00 +0.060 C BRANCH 8 12 ATOM 9 C LIG 1 5.808 -1.500 0.906 0.00 0.00 +0.008 A ATOM 10 C LIG 1 4.509 -1.829 1.296 0.00 0.00 +0.015 A ATOM 11 C LIG 1 3.532 -0.836 1.413 0.00 0.00 +0.005 A ATOM 12 C LIG 1 3.830 0.509 1.137 0.00 0.00 -0.039 A ATOM 13 C LIG 1 5.131 0.827 0.722 0.00 0.00 +0.005 A ATOM 14 C LIG 1 6.108 -0.169 0.607 0.00 0.00 +0.015 A BRANCH 9 16 ATOM 15 C LIG 1 7.008 -3.507 2.367 0.00 0.00 +0.090 C ATOM 16 S LIG 1 7.084 -2.733 0.730 0.00 0.00 -0.129 S ENDBRANCH 9 16 ENDBRANCH 8 12 BRANCH 8 17 ATOM 17 C LIG 1 3.212 2.975 1.559 0.00 0.00 +0.133 C BRANCH 17 18 ATOM 18 C LIG 1 2.118 3.829 2.147 0.00 0.00 +0.306 C ATOM 19 O LIG 1 1.982 4.016 3.348 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 1.296 4.387 1.233 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 1.462 4.101 0.313 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 -1.886 0.842 -0.657 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 N LIG 1 -2.013 -0.536 -0.127 0.00 0.00 -0.169 NA ATOM 24 S LIG 1 -3.089 -0.776 1.139 0.00 0.00 +0.065 S ATOM 25 O LIG 1 -2.875 0.295 2.090 0.00 0.00 -0.153 OA ATOM 26 O LIG 1 -2.994 -2.160 1.552 0.00 0.00 -0.153 OA ATOM 27 C LIG 1 -4.702 -0.546 0.451 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -4.993 -0.628 -0.910 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -6.290 -0.314 -1.342 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -7.290 0.040 -0.434 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -7.000 0.100 0.924 0.00 0.00 +0.002 A ATOM 32 O LIG 1 -4.149 -0.926 -1.938 0.00 0.00 -0.486 OA ATOM 33 C LIG 1 -3.238 -2.021 -1.790 0.00 0.00 +0.186 C ATOM 34 C LIG 1 -3.876 -3.317 -1.283 0.00 0.00 +0.053 C ATOM 35 C LIG 1 -5.710 -0.186 1.366 0.00 0.00 +0.032 A ATOM 36 C LIG 1 -1.909 -1.616 -1.132 0.00 0.00 +0.154 C ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8