REMARK Name = BDB050808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.444 1.598 -2.139 0.00 0.00 +0.235 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.860 2.394 -2.096 0.00 0.00 +0.100 C BRANCH 2 7 ATOM 3 C LIG 1 3.518 0.701 -0.457 0.00 0.00 +0.228 A ATOM 4 O LIG 1 2.979 1.242 0.682 0.00 0.00 -0.440 OA ATOM 5 C LIG 1 1.905 1.962 0.242 0.00 0.00 +0.126 A ATOM 6 C LIG 1 1.103 2.659 1.261 0.00 0.00 +0.088 C ATOM 7 C LIG 1 1.838 1.826 -1.129 0.00 0.00 +0.086 A ATOM 8 N LIG 1 2.870 1.022 -1.561 0.00 0.00 -0.214 NA BRANCH 3 11 ATOM 9 C LIG 1 6.390 -1.203 1.097 0.00 0.00 +0.124 A ATOM 10 C LIG 1 5.258 -0.398 0.970 0.00 0.00 +0.059 A ATOM 11 C LIG 1 4.705 -0.137 -0.295 0.00 0.00 +0.044 A ATOM 12 C LIG 1 5.309 -0.696 -1.434 0.00 0.00 +0.059 A ATOM 13 C LIG 1 6.442 -1.500 -1.317 0.00 0.00 +0.124 A ATOM 14 C LIG 1 6.973 -1.747 -0.050 0.00 0.00 +0.091 A BRANCH 9 16 ATOM 15 C LIG 1 6.465 -1.003 3.467 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.018 -1.530 2.268 0.00 0.00 -0.495 OA ENDBRANCH 9 16 BRANCH 13 17 ATOM 17 O LIG 1 7.115 -2.097 -2.347 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 6.618 -1.868 -3.660 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 3 11 ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 -1.238 1.957 -1.004 0.00 0.00 -0.491 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.471 1.370 -0.874 0.00 0.00 +0.129 A ATOM 21 C LIG 1 -3.292 1.844 0.186 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -4.559 1.275 0.380 0.00 0.00 +0.026 A ATOM 23 S LIG 1 -5.368 2.033 1.714 0.00 0.00 -0.096 S ATOM 24 C LIG 1 -4.065 3.075 2.034 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -5.050 0.232 -0.448 0.00 0.00 -0.030 A ATOM 26 C LIG 1 -4.214 -0.197 -1.494 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -3.030 2.879 1.155 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.954 0.354 -1.703 0.00 0.00 +0.046 A BRANCH 25 29 ATOM 29 C LIG 1 -6.406 -0.433 -0.273 0.00 0.00 +0.079 C BRANCH 29 30 ATOM 30 C LIG 1 -6.424 -1.662 0.658 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -5.522 -2.761 0.079 0.00 0.00 +0.334 C ATOM 32 O LIG 1 -5.633 -3.256 -1.034 0.00 0.00 -0.248 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.545 -3.182 0.905 0.00 0.00 -0.479 OA ATOM 34 H LIG 1 -4.038 -3.834 0.381 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 O LIG 1 -6.158 -1.238 1.992 0.00 0.00 -0.368 OA ATOM 36 C LIG 1 -6.645 -2.139 2.977 0.00 0.00 +0.195 C ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12