REMARK Name = BDB014675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.009 2.315 1.780 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.255 3.350 0.688 0.00 0.00 +0.251 C ATOM 3 N LIG 1 1.034 3.016 -0.381 0.00 0.00 -0.310 N ATOM 4 H LIG 1 1.198 3.767 -1.042 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.227 4.482 0.755 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 1.801 1.793 -0.598 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 1.743 1.370 -2.072 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 2.345 2.389 -2.888 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.237 2.106 -3.812 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.389 -0.017 -2.315 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 3.708 -0.247 -1.685 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 4.042 -1.686 -1.762 0.00 0.00 +0.120 C ATOM 13 C LIG 1 5.434 -2.022 -1.272 0.00 0.00 -0.030 A ATOM 14 C LIG 1 6.432 -1.037 -1.203 0.00 0.00 -0.042 A ATOM 15 C LIG 1 7.722 -1.379 -0.776 0.00 0.00 +0.004 A ATOM 16 C LIG 1 8.027 -2.699 -0.445 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.045 -3.683 -0.531 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.093 0.396 -1.522 0.00 0.00 +0.051 C ATOM 19 C LIG 1 5.756 -3.348 -0.945 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.783 0.539 -2.310 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -0.759 1.244 1.244 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 -1.650 -0.943 1.462 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -1.061 0.187 2.049 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -0.839 0.183 3.433 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -1.180 -0.926 4.213 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -1.746 -2.050 3.623 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -1.976 -2.062 2.249 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 -1.919 -1.075 -0.301 0.00 0.00 +0.064 S ATOM 29 O LIG 1 -2.158 -2.479 -0.583 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -0.858 -0.383 -1.002 0.00 0.00 -0.153 OA BRANCH 28 33 ATOM 31 C LIG 1 -5.596 0.376 0.029 0.00 0.00 +0.073 C ATOM 32 C LIG 1 -4.614 -0.820 0.011 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -3.374 -0.280 -0.594 0.00 0.00 -0.175 NA ATOM 34 C LIG 1 -3.439 1.192 -0.594 0.00 0.00 +0.111 C ATOM 35 C LIG 1 -4.624 1.529 0.299 0.00 0.00 +0.037 C BRANCH 31 37 ATOM 36 C LIG 1 -7.517 1.475 1.046 0.00 0.00 +0.104 C ATOM 37 N LIG 1 -6.687 0.267 1.017 0.00 0.00 -0.304 NA ATOM 38 C LIG 1 -7.538 -0.896 0.742 0.00 0.00 +0.104 C ENDBRANCH 31 37 ENDBRANCH 28 33 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 11