REMARK Name = BDB014622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.495 2.908 0.235 0.00 0.00 -0.481 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.851 2.839 0.551 0.00 0.00 +0.147 A ATOM 3 C LIG 1 -1.703 3.538 0.160 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -1.841 4.832 -0.354 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -3.100 5.433 -0.434 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -4.234 4.743 -0.012 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -4.113 3.445 0.482 0.00 0.00 +0.032 A BRANCH 2 8 ATOM 8 S LIG 1 -2.732 1.192 1.203 0.00 0.00 +0.064 S ATOM 9 O LIG 1 -1.587 1.124 2.093 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -4.042 0.788 1.673 0.00 0.00 -0.153 OA BRANCH 8 14 ATOM 11 C LIG 1 -3.402 -1.139 -1.865 0.00 0.00 +0.102 C ATOM 12 C LIG 1 -3.206 -1.990 -0.599 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -2.126 -1.200 0.144 0.00 0.00 +0.142 C ATOM 14 N LIG 1 -2.389 0.241 -0.159 0.00 0.00 -0.172 NA ATOM 15 C LIG 1 -3.393 0.283 -1.268 0.00 0.00 +0.131 C BRANCH 11 17 ATOM 16 C LIG 1 -5.809 -1.702 -2.034 0.00 0.00 +0.105 C ATOM 17 N LIG 1 -4.566 -1.395 -2.739 0.00 0.00 -0.302 NA ATOM 18 C LIG 1 -4.285 -2.413 -3.751 0.00 0.00 +0.105 C ENDBRANCH 11 17 BRANCH 12 19 ATOM 19 O LIG 1 -2.767 -3.309 -0.891 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -3.517 -3.772 -1.298 0.00 0.00 +0.210 HD ENDBRANCH 12 19 ENDBRANCH 8 14 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.607 3.731 0.625 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 C LIG 1 1.673 2.874 1.307 0.00 0.00 +0.251 C ATOM 23 N LIG 1 1.157 1.880 2.108 0.00 0.00 -0.310 N ATOM 24 H LIG 1 0.142 1.798 2.164 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 2.871 3.109 1.181 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 1.980 0.905 2.807 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 C LIG 1 1.565 -0.550 2.511 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 0.237 -0.807 2.995 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -0.345 -0.088 2.674 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 1.642 -0.923 1.014 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 3.001 -0.876 0.449 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 3.793 -2.053 0.858 0.00 0.00 +0.120 C ATOM 33 C LIG 1 5.135 -2.165 0.164 0.00 0.00 -0.030 A ATOM 34 C LIG 1 5.396 -1.464 -1.026 0.00 0.00 -0.042 A ATOM 35 C LIG 1 6.638 -1.603 -1.661 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.606 -2.457 -1.132 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.343 -3.171 0.035 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.362 -0.518 -1.579 0.00 0.00 +0.051 C ATOM 39 C LIG 1 6.114 -3.029 0.679 0.00 0.00 +0.005 A ATOM 40 C LIG 1 2.960 -0.790 -1.018 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12