REMARK Name = BDB033643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.781 -2.123 -0.063 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.551 -2.731 -1.309 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.569 -3.624 -1.985 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.676 -2.502 -1.953 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.678 -1.725 -1.361 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.479 -1.126 -0.120 0.00 0.00 -0.038 A ATOM 7 C LIG 1 -0.230 -1.317 0.499 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.053 -2.313 0.737 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 5.203 -0.304 -0.154 0.00 0.00 +0.189 C ATOM 10 O LIG 1 4.835 1.078 -0.226 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 4.382 1.696 0.905 0.00 0.00 +0.147 A ATOM 12 C LIG 1 3.765 1.161 2.039 0.00 0.00 +0.147 A ATOM 13 C LIG 1 3.333 2.021 3.071 0.00 0.00 +0.032 A ATOM 14 C LIG 1 3.509 3.402 2.980 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.118 3.938 1.848 0.00 0.00 +0.004 A ATOM 16 S LIG 1 3.378 -0.555 2.246 0.00 0.00 +0.065 S ATOM 17 O LIG 1 2.197 -0.616 3.089 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 4.578 -1.262 2.635 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 2.922 -1.102 0.712 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 4.551 3.090 0.828 0.00 0.00 +0.047 A ATOM 21 C LIG 1 3.963 -1.189 -0.354 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 6.831 -1.886 -1.352 0.00 0.00 +0.007 C ATOM 23 C LIG 1 6.204 -0.506 -1.311 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -2.566 -0.332 0.618 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -3.153 0.808 -0.227 0.00 0.00 +0.002 A ATOM 26 S LIG 1 -2.775 2.436 0.198 0.00 0.00 -0.086 S ATOM 27 C LIG 1 -3.745 3.094 -1.062 0.00 0.00 +0.096 A ATOM 28 C LIG 1 -4.305 2.089 -1.830 0.00 0.00 +0.138 A ATOM 29 C LIG 1 -3.969 0.783 -1.345 0.00 0.00 +0.058 A BRANCH 27 30 ATOM 30 C LIG 1 -3.851 4.548 -1.155 0.00 0.00 +0.170 C ATOM 31 O LIG 1 -3.481 5.313 -0.259 0.00 0.00 -0.292 OA ATOM 32 C LIG 1 -4.472 5.144 -2.406 0.00 0.00 +0.092 C ENDBRANCH 27 30 BRANCH 28 33 ATOM 33 O LIG 1 -5.090 2.397 -2.900 0.00 0.00 -0.494 OA ATOM 34 C LIG 1 -5.394 1.302 -3.755 0.00 0.00 +0.277 C ENDBRANCH 28 33 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -3.630 -1.219 1.360 0.00 0.00 +0.073 C ATOM 36 C LIG 1 -4.540 -2.071 0.451 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -2.929 -2.212 2.326 0.00 0.00 +0.023 C BRANCH 35 38 ATOM 38 C LIG 1 -4.470 -0.294 2.246 0.00 0.00 +0.311 C ATOM 39 O LIG 1 -4.151 0.142 3.345 0.00 0.00 -0.250 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.655 0.071 1.710 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 -6.026 0.702 2.364 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 24 35 ENDBRANCH 6 24 TORSDOF 10