REMARK Name = BDB050991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.075 -0.210 -1.142 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.755 -0.489 -0.078 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.284 -0.891 0.737 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.205 0.660 -1.969 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.417 -0.966 -1.167 0.00 0.00 +0.169 C BRANCH 5 6 ATOM 6 N LIG 1 2.335 -0.363 -0.207 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.080 0.235 -0.572 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.220 -0.446 1.159 0.00 0.00 +0.231 C ATOM 9 O LIG 1 1.253 -0.976 1.707 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 3.297 0.311 1.949 0.00 0.00 +0.201 C BRANCH 10 11 ATOM 11 N LIG 1 4.670 -0.047 1.607 0.00 0.00 -0.291 N ATOM 12 H LIG 1 5.277 -0.160 2.402 0.00 0.00 +0.151 HD ATOM 13 C LIG 1 5.269 0.440 0.478 0.00 0.00 +0.303 C ATOM 14 N LIG 1 6.603 0.112 0.326 0.00 0.00 -0.285 N ATOM 15 C LIG 1 7.348 -0.769 1.233 0.00 0.00 +0.117 C ATOM 16 C LIG 1 8.796 -0.982 0.821 0.00 0.00 +0.093 C ATOM 17 C LIG 1 8.833 -1.411 -0.623 0.00 0.00 +0.136 C ATOM 18 O LIG 1 9.582 -2.310 -1.001 0.00 0.00 -0.297 OA ATOM 19 C LIG 1 7.929 -0.685 -1.592 0.00 0.00 +0.093 C ATOM 20 C LIG 1 7.281 0.510 -0.908 0.00 0.00 +0.117 C ATOM 21 O LIG 1 4.633 1.078 -0.359 0.00 0.00 -0.253 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 22 ATOM 22 C LIG 1 1.234 -2.486 -1.040 0.00 0.00 +0.100 C BRANCH 22 24 ATOM 23 C LIG 1 3.131 -3.213 -2.951 0.00 0.00 +0.084 C ATOM 24 S LIG 1 2.795 -3.445 -1.189 0.00 0.00 -0.162 S ENDBRANCH 22 24 ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.953 0.312 0.195 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -1.556 1.613 0.957 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 O LIG 1 -0.676 2.452 0.179 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -0.599 2.061 -0.717 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -2.736 2.504 1.413 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 O LIG 1 -2.186 3.634 2.110 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -1.415 3.908 1.571 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.592 3.034 0.251 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 -4.811 3.868 0.701 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -5.453 4.548 -0.513 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -5.858 3.009 1.418 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 -2.981 -0.535 0.970 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -3.385 -1.871 0.295 0.00 0.00 -0.009 C ATOM 38 C LIG 1 -4.410 -2.628 1.161 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -5.803 -1.996 1.139 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -6.314 -1.788 -0.286 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.311 -1.036 -1.155 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -3.940 -1.709 -1.130 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 2 25 TORSDOF 15