REMARK Name = BDB052646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.945 -1.280 0.420 0.00 0.00 +0.048 A ATOM 2 C LIG 1 2.562 -1.080 0.332 0.00 0.00 +0.035 A ATOM 3 C LIG 1 1.966 -0.239 1.258 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.574 0.203 1.482 0.00 0.00 +0.048 C ATOM 5 C LIG 1 0.619 1.130 2.675 0.00 0.00 +0.249 C ATOM 6 N LIG 1 1.949 1.180 3.056 0.00 0.00 -0.281 N ATOM 7 H LIG 1 2.272 1.739 3.831 0.00 0.00 +0.155 HD ATOM 8 O LIG 1 -0.300 1.721 3.210 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.453 -0.202 0.716 0.00 0.00 +0.039 C ATOM 10 C LIG 1 2.743 0.389 2.237 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.110 0.217 2.332 0.00 0.00 +0.026 A ATOM 12 C LIG 1 4.715 -0.628 1.399 0.00 0.00 +0.026 A ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -1.839 0.121 0.799 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -2.923 -0.309 0.027 0.00 0.00 -0.011 A ATOM 15 C LIG 1 -4.091 0.338 0.539 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -5.499 0.297 0.145 0.00 0.00 +0.165 C ATOM 17 C LIG 1 -6.461 1.119 1.003 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.804 2.368 1.610 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -4.538 2.026 2.410 0.00 0.00 +0.054 C ATOM 20 O LIG 1 -5.914 -0.403 -0.776 0.00 0.00 -0.292 OA ATOM 21 C LIG 1 -3.680 1.138 1.583 0.00 0.00 +0.027 A ATOM 22 N LIG 1 -2.332 0.996 1.740 0.00 0.00 -0.358 N ATOM 23 H LIG 1 -1.781 1.479 2.444 0.00 0.00 +0.166 HD BRANCH 14 24 ATOM 24 C LIG 1 -2.877 -1.262 -1.136 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -2.595 -0.567 -2.463 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 C LIG 1 -3.823 0.122 -2.980 0.00 0.00 +0.305 C ATOM 27 O LIG 1 -4.073 1.313 -2.905 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -4.690 -0.739 -3.548 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -5.510 -0.210 -3.645 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 9 13 BRANCH 1 30 ATOM 30 N LIG 1 4.600 -2.098 -0.549 0.00 0.00 -0.221 N ATOM 31 H LIG 1 4.063 -2.912 -0.859 0.00 0.00 +0.173 HD BRANCH 30 32 ATOM 32 S LIG 1 5.197 -1.308 -1.930 0.00 0.00 +0.043 S ATOM 33 O LIG 1 4.897 -2.203 -3.028 0.00 0.00 -0.155 OA ATOM 34 O LIG 1 4.769 0.072 -1.936 0.00 0.00 -0.155 OA BRANCH 32 36 ATOM 35 C LIG 1 7.745 -0.793 -2.772 0.00 0.00 +0.030 C ATOM 36 C LIG 1 6.957 -1.381 -1.618 0.00 0.00 +0.185 C ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8