REMARK Name = BDB046707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.687 -0.119 0.936 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.761 -0.811 1.795 0.00 0.00 -0.002 A ATOM 3 C LIG 1 1.986 -0.459 0.671 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.566 -0.487 -0.601 0.00 0.00 +0.049 A ATOM 5 C LIG 1 3.905 -0.855 -0.764 0.00 0.00 +0.050 A ATOM 6 C LIG 1 4.677 -1.183 0.349 0.00 0.00 +0.129 A ATOM 7 C LIG 1 4.105 -1.181 1.619 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 2.181 -0.791 3.193 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 3.405 1.264 4.082 0.00 0.00 +0.004 C ATOM 10 C LIG 1 2.059 0.613 3.794 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 5.990 -1.581 0.252 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 6.826 -0.803 -0.518 0.00 0.00 +0.129 A ATOM 13 C LIG 1 7.667 -1.471 -1.411 0.00 0.00 +0.048 A ATOM 14 C LIG 1 8.560 -0.747 -2.201 0.00 0.00 +0.030 A ATOM 15 C LIG 1 8.620 0.644 -2.069 0.00 0.00 +0.088 A ATOM 16 C LIG 1 7.786 1.318 -1.171 0.00 0.00 +0.030 A ATOM 17 C LIG 1 6.895 0.588 -0.383 0.00 0.00 +0.048 A BRANCH 15 18 ATOM 18 S LIG 1 9.744 1.574 -3.085 0.00 0.00 -0.006 S ATOM 19 O LIG 1 10.050 0.766 -4.251 0.00 0.00 -0.170 OA ATOM 20 O LIG 1 9.199 2.910 -3.230 0.00 0.00 -0.170 OA ATOM 21 C LIG 1 11.206 1.677 -2.085 0.00 0.00 +0.200 C ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -0.203 0.190 -0.136 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 C LIG 1 -0.800 -1.073 -0.758 0.00 0.00 +0.082 C BRANCH 23 24 ATOM 24 C LIG 1 -1.595 -1.902 0.252 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 O LIG 1 -2.695 -1.164 0.783 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.890 -1.181 0.123 0.00 0.00 +0.124 A ATOM 27 C LIG 1 -4.918 -0.492 0.770 0.00 0.00 +0.091 A ATOM 28 C LIG 1 -6.196 -0.416 0.213 0.00 0.00 +0.129 A ATOM 29 O LIG 1 -7.111 0.298 0.933 0.00 0.00 -0.474 OA ATOM 30 C LIG 1 -8.409 0.524 0.362 0.00 0.00 +0.206 C ATOM 31 C LIG 1 -8.860 -0.625 -0.558 0.00 0.00 +0.064 C ATOM 32 C LIG 1 -7.830 -0.977 -1.613 0.00 0.00 +0.043 C ATOM 33 C LIG 1 -6.468 -1.046 -0.999 0.00 0.00 -0.005 A ATOM 34 C LIG 1 -5.435 -1.724 -1.659 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -4.154 -1.793 -1.101 0.00 0.00 +0.046 A BRANCH 30 36 ATOM 36 C LIG 1 -9.410 0.551 1.538 0.00 0.00 +0.349 C ATOM 37 O LIG 1 -10.594 0.246 1.486 0.00 0.00 -0.246 OA BRANCH 36 38 ATOM 38 O LIG 1 -8.900 1.011 2.701 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -9.647 0.965 3.331 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 30 36 BRANCH 30 40 ATOM 40 C LIG 1 -8.495 1.933 -0.280 0.00 0.00 +0.056 C ATOM 41 C LIG 1 -7.303 2.396 -1.106 0.00 0.00 +0.008 C ENDBRANCH 30 40 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 14