REMARK Name = BDB048190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.180 1.043 0.934 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.547 1.112 1.213 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.351 -0.043 1.294 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -1.757 -1.302 1.073 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -0.375 -1.360 0.811 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.405 -0.202 0.742 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.455 2.253 0.898 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.800 2.295 0.417 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 2.793 2.124 1.564 0.00 0.00 +0.097 C BRANCH 9 12 ATOM 10 C LIG 1 4.928 4.586 1.576 0.00 0.00 +0.053 C ATOM 11 C LIG 1 5.095 3.191 1.090 0.00 0.00 +0.011 A ATOM 12 C LIG 1 4.204 2.135 1.080 0.00 0.00 +0.057 A ATOM 13 N LIG 1 4.705 0.962 0.538 0.00 0.00 -0.229 NA ATOM 14 C LIG 1 5.955 1.095 0.149 0.00 0.00 +0.161 A ATOM 15 S LIG 1 6.590 2.681 0.431 0.00 0.00 -0.057 S BRANCH 14 16 ATOM 16 N LIG 1 6.671 0.082 -0.414 0.00 0.00 -0.305 N ATOM 17 C LIG 1 8.028 0.257 -0.936 0.00 0.00 +0.135 C ATOM 18 C LIG 1 8.659 -1.113 -1.233 0.00 0.00 +0.179 C ATOM 19 O LIG 1 7.924 -1.896 -2.183 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 6.509 -1.654 -2.150 0.00 0.00 +0.179 C ATOM 21 C LIG 1 5.988 -1.160 -0.791 0.00 0.00 +0.135 C ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -3.817 0.140 1.600 0.00 0.00 +0.143 C BRANCH 22 23 ATOM 23 N LIG 1 -4.634 -0.062 0.437 0.00 0.00 -0.277 N ATOM 24 H LIG 1 -4.234 -0.024 -0.496 0.00 0.00 +0.152 HD ATOM 25 C LIG 1 -5.988 -0.138 0.514 0.00 0.00 +0.401 C ATOM 26 O LIG 1 -6.631 -0.155 1.552 0.00 0.00 -0.226 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.503 -0.193 -0.736 0.00 0.00 -0.448 OA BRANCH 27 28 ATOM 28 C LIG 1 -7.932 -0.312 -0.835 0.00 0.00 +0.172 C ATOM 29 C LIG 1 -8.234 -0.977 -2.172 0.00 0.00 +0.052 C ATOM 30 C LIG 1 -8.566 1.073 -0.763 0.00 0.00 +0.052 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 ENDBRANCH 3 22 BRANCH 4 31 ATOM 31 C LIG 1 -2.528 -2.606 1.108 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -2.637 -3.294 -0.252 0.00 0.00 +0.125 C BRANCH 32 33 ATOM 33 C LIG 1 -3.665 -2.630 -1.131 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -3.443 -1.655 -1.834 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -4.890 -3.197 -1.055 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -4.958 -3.942 -0.431 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 13