REMARK Name = BDB003123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 -0.817 -0.966 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.226 -0.776 0.074 0.00 0.00 -0.285 N ATOM 3 H LIG 1 -0.844 -0.539 0.984 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.568 -0.975 -2.156 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.624 -0.922 -0.001 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -3.348 -0.744 1.188 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -4.741 -0.869 1.202 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -5.417 -1.164 0.017 0.00 0.00 +0.106 A ATOM 9 C LIG 1 -4.706 -1.374 -1.166 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -3.313 -1.245 -1.173 0.00 0.00 +0.025 A BRANCH 8 11 ATOM 11 S LIG 1 -7.188 -1.355 0.033 0.00 0.00 +0.060 S ATOM 12 O LIG 1 -7.537 -2.245 -1.054 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -7.576 -1.653 1.396 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 N LIG 1 -7.749 0.205 -0.352 0.00 0.00 -0.183 NA ATOM 15 C LIG 1 -7.522 0.673 -1.730 0.00 0.00 +0.131 C ATOM 16 C LIG 1 -7.548 1.255 0.660 0.00 0.00 +0.131 C ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 17 ATOM 17 C LIG 1 1.131 -0.691 -0.490 0.00 0.00 +0.171 C BRANCH 17 18 ATOM 18 S LIG 1 1.383 0.927 0.312 0.00 0.00 -0.096 S BRANCH 18 26 ATOM 19 C LIG 1 4.894 -0.563 1.179 0.00 0.00 +0.131 A ATOM 20 N LIG 1 5.743 0.464 1.333 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 5.264 1.702 1.163 0.00 0.00 +0.076 A ATOM 22 C LIG 1 3.930 1.963 0.834 0.00 0.00 +0.032 A ATOM 23 C LIG 1 3.507 3.312 0.672 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.400 4.369 0.837 0.00 0.00 +0.001 A ATOM 25 C LIG 1 5.720 4.097 1.165 0.00 0.00 +0.002 A ATOM 26 C LIG 1 3.133 0.814 0.692 0.00 0.00 +0.109 A ATOM 27 C LIG 1 6.136 2.772 1.324 0.00 0.00 +0.028 A ATOM 28 N LIG 1 3.598 -0.439 0.865 0.00 0.00 -0.225 NA BRANCH 19 29 ATOM 29 C LIG 1 5.445 -1.954 1.340 0.00 0.00 +0.076 C BRANCH 29 31 ATOM 30 C LIG 1 6.838 -2.020 -0.793 0.00 0.00 +0.004 C ATOM 31 C LIG 1 5.700 -2.648 -0.001 0.00 0.00 +0.004 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 18 26 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8