REMARK Name = BDB046802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.390 0.072 1.833 0.00 0.00 +0.092 A ATOM 2 C LIG 1 -1.110 -0.542 1.799 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -0.940 -1.831 1.277 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -2.061 -2.449 0.766 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -2.207 -3.709 0.174 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -3.559 -3.897 -0.190 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -4.234 -2.718 0.198 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -5.634 -2.462 0.027 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -4.045 -4.877 -0.730 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -1.149 -4.655 -0.034 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -3.317 -1.835 0.782 0.00 0.00 +0.072 A ATOM 12 C LIG 1 -3.511 -0.577 1.310 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.520 1.406 2.348 0.00 0.00 -0.211 N ATOM 14 H LIG 1 -1.778 1.642 3.010 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -2.560 2.645 1.183 0.00 0.00 +0.091 S ATOM 16 O LIG 1 -1.753 2.266 0.041 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 -2.325 3.888 1.888 0.00 0.00 -0.148 OA BRANCH 15 21 ATOM 18 C LIG 1 -6.695 4.046 -1.701 0.00 0.00 +0.150 C ATOM 19 N LIG 1 -5.861 3.445 -0.692 0.00 0.00 -0.338 N ATOM 20 C LIG 1 -4.508 3.572 -0.578 0.00 0.00 +0.136 A ATOM 21 C LIG 1 -4.171 2.828 0.536 0.00 0.00 +0.214 A ATOM 22 N LIG 1 -5.304 2.249 1.090 0.00 0.00 -0.216 NA ATOM 23 C LIG 1 -6.298 2.647 0.327 0.00 0.00 +0.201 A ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 24 ATOM 24 O LIG 1 -0.067 0.159 2.379 0.00 0.00 -0.454 OA BRANCH 24 25 ATOM 25 C LIG 1 1.149 0.120 1.741 0.00 0.00 +0.129 A ATOM 26 C LIG 1 2.261 -0.237 2.499 0.00 0.00 +0.050 A ATOM 27 C LIG 1 3.523 -0.264 1.902 0.00 0.00 +0.049 A ATOM 28 C LIG 1 3.684 0.083 0.557 0.00 0.00 +0.121 A ATOM 29 C LIG 1 2.568 0.464 -0.190 0.00 0.00 +0.049 A ATOM 30 C LIG 1 1.301 0.489 0.404 0.00 0.00 +0.050 A BRANCH 28 31 ATOM 31 O LIG 1 4.972 0.012 0.104 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 5.206 0.392 -1.250 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 6.683 0.258 -1.526 0.00 0.00 -0.010 A ATOM 34 C LIG 1 7.559 1.313 -1.234 0.00 0.00 +0.007 A ATOM 35 C LIG 1 8.927 1.185 -1.476 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.434 -0.001 -2.004 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.575 -1.062 -2.284 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.206 -0.936 -2.043 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8