REMARK Name = BDB056595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.793 -0.332 0.693 0.00 0.00 +0.125 A ATOM 2 N LIG 1 1.186 -1.596 0.933 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 0.269 -2.580 1.072 0.00 0.00 +0.123 A ATOM 4 C LIG 1 -1.097 -2.311 0.953 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -2.252 -3.116 1.035 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -3.350 -2.329 0.757 0.00 0.00 +0.064 A ATOM 7 N LIG 1 -2.927 -1.000 0.652 0.00 0.00 -0.245 N ATOM 8 C LIG 1 -3.759 0.145 0.613 0.00 0.00 +0.421 C ATOM 9 O LIG 1 -4.903 0.128 1.034 0.00 0.00 -0.223 OA ATOM 10 C LIG 1 -1.517 -1.008 0.681 0.00 0.00 +0.065 A ATOM 11 C LIG 1 -0.554 0.011 0.557 0.00 0.00 +0.070 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.774 -2.954 0.554 0.00 0.00 +0.036 A ATOM 13 C LIG 1 -5.917 -2.360 0.079 0.00 0.00 +0.118 A ATOM 14 N LIG 1 -6.883 -3.327 0.081 0.00 0.00 -0.274 N ATOM 15 C LIG 1 -8.263 -3.175 -0.309 0.00 0.00 +0.172 C ATOM 16 N LIG 1 -6.436 -4.530 0.481 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 -5.152 -4.300 0.769 0.00 0.00 +0.144 A ENDBRANCH 6 12 BRANCH 1 18 ATOM 18 N LIG 1 1.741 0.710 0.548 0.00 0.00 -0.298 N ATOM 19 H LIG 1 1.460 1.508 1.113 0.00 0.00 +0.154 HD BRANCH 18 24 ATOM 20 C LIG 1 5.958 0.552 0.267 0.00 0.00 +0.107 A ATOM 21 C LIG 1 5.343 1.678 0.813 0.00 0.00 +0.050 A ATOM 22 C LIG 1 3.951 1.708 0.910 0.00 0.00 +0.064 A ATOM 23 CL LIG 1 3.212 3.127 1.574 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 3.155 0.618 0.492 0.00 0.00 +0.051 A ATOM 25 C LIG 1 3.806 -0.489 -0.072 0.00 0.00 +0.026 A ATOM 26 C LIG 1 5.199 -0.533 -0.174 0.00 0.00 +0.030 A BRANCH 20 27 ATOM 27 S LIG 1 7.724 0.483 0.124 0.00 0.00 +0.060 S ATOM 28 O LIG 1 8.269 1.753 0.558 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 8.151 -0.762 0.725 0.00 0.00 -0.153 OA BRANCH 27 31 ATOM 30 C LIG 1 7.553 1.577 -2.334 0.00 0.00 +0.131 C ATOM 31 N LIG 1 7.963 0.379 -1.568 0.00 0.00 -0.183 NA ATOM 32 C LIG 1 9.335 -0.050 -1.929 0.00 0.00 +0.131 C ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 8 33 ATOM 33 O LIG 1 -3.103 1.201 0.074 0.00 0.00 -0.442 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.766 2.483 -0.072 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -4.148 3.068 1.292 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -4.972 2.381 -1.011 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -2.714 3.396 -0.721 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 7