REMARK Name = BDB014514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.113 -0.117 2.824 0.00 0.00 +0.251 C ATOM 2 N LIG 1 0.630 -0.733 1.701 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.044 -1.251 1.125 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.684 0.789 3.425 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.226 -0.684 3.281 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -2.173 -0.489 2.228 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -3.666 -2.119 1.300 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.279 -1.282 2.351 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -4.093 -1.178 3.485 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -5.258 -1.941 3.590 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.622 -2.804 2.559 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.828 -2.897 1.416 0.00 0.00 +0.032 A BRANCH 7 13 ATOM 13 S LIG 1 -2.645 -2.339 -0.139 0.00 0.00 +0.064 S ATOM 14 O LIG 1 -3.043 -3.592 -0.748 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 -1.260 -2.145 0.251 0.00 0.00 -0.153 OA BRANCH 13 20 ATOM 16 C LIG 1 -5.937 2.047 -0.523 0.00 0.00 +0.105 C ATOM 17 N LIG 1 -4.938 1.177 -1.141 0.00 0.00 -0.303 NA ATOM 18 C LIG 1 -5.434 -0.209 -1.234 0.00 0.00 +0.101 C ATOM 19 C LIG 1 -4.403 -1.156 -1.875 0.00 0.00 +0.125 C ATOM 20 N LIG 1 -3.091 -1.101 -1.184 0.00 0.00 -0.174 NA ATOM 21 C LIG 1 -2.598 0.282 -0.966 0.00 0.00 +0.125 C ATOM 22 C LIG 1 -3.677 1.206 -0.372 0.00 0.00 +0.101 C ENDBRANCH 13 20 ENDBRANCH 7 13 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 1.790 -0.173 1.018 0.00 0.00 +0.136 C BRANCH 23 24 ATOM 24 C LIG 1 2.438 -1.197 0.080 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 2.805 -2.357 0.846 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 2.037 -2.549 1.417 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 3.702 -0.673 -0.634 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 3.441 0.475 -1.522 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 3.830 1.763 -0.909 0.00 0.00 +0.120 C ATOM 30 C LIG 1 5.312 2.075 -0.929 0.00 0.00 -0.030 A ATOM 31 C LIG 1 6.181 1.432 -1.828 0.00 0.00 -0.042 A ATOM 32 C LIG 1 7.543 1.761 -1.836 0.00 0.00 +0.004 A ATOM 33 C LIG 1 8.036 2.743 -0.978 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.176 3.398 -0.100 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.660 0.347 -2.735 0.00 0.00 +0.051 C ATOM 36 C LIG 1 5.821 3.068 -0.077 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.125 0.341 -2.821 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 10