REMARK Name = BDB012116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.267 1.101 0.306 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -1.226 0.928 -0.691 0.00 0.00 -0.028 A ATOM 3 C LIG 1 -1.187 1.528 -2.066 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.321 0.069 -0.251 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -2.128 -0.340 1.055 0.00 0.00 +0.058 A ATOM 6 S LIG 1 -0.689 0.248 1.738 0.00 0.00 -0.100 S ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.499 -0.291 -1.057 0.00 0.00 +0.245 C ATOM 8 N LIG 1 -4.110 -1.472 -0.707 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.754 -2.031 0.056 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.895 0.404 -1.988 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.334 -1.932 -1.320 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 C LIG 1 -6.489 -1.594 -0.423 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -6.576 -2.430 0.820 0.00 0.00 +0.254 A ATOM 14 O LIG 1 -5.721 -3.268 1.100 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -7.648 -2.202 1.644 0.00 0.00 -0.326 N ATOM 16 H LIG 1 -7.687 -2.778 2.476 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 -8.612 -1.252 1.418 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -9.703 -1.128 2.436 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -8.527 -0.488 0.319 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -7.441 -0.658 -0.637 0.00 0.00 -0.039 A ATOM 21 C LIG 1 -7.496 0.279 -1.812 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 1.034 1.905 0.329 0.00 0.00 +0.029 C BRANCH 22 23 ATOM 23 C LIG 1 2.107 1.359 -0.671 0.00 0.00 -0.000 C ATOM 24 C LIG 1 2.178 -0.185 -0.696 0.00 0.00 +0.023 C ATOM 25 C LIG 1 3.477 -0.685 -1.315 0.00 0.00 +0.111 C ATOM 26 N LIG 1 4.633 -0.233 -0.556 0.00 0.00 -0.267 N ATOM 27 C LIG 1 5.785 -1.001 -0.562 0.00 0.00 +0.403 C ATOM 28 O LIG 1 5.918 -2.016 -1.233 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 4.492 0.986 0.229 0.00 0.00 +0.111 C ATOM 30 C LIG 1 3.511 1.965 -0.411 0.00 0.00 +0.023 C BRANCH 27 31 ATOM 31 O LIG 1 6.737 -0.498 0.266 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 8.022 -1.153 0.416 0.00 0.00 +0.107 C ATOM 33 C LIG 1 8.789 -0.275 1.417 0.00 0.00 +0.055 C ATOM 34 C LIG 1 8.796 -1.175 -0.906 0.00 0.00 +0.055 C ATOM 35 C LIG 1 7.867 -2.555 1.015 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 22 23 BRANCH 22 37 ATOM 36 C LIG 1 -0.114 4.024 1.224 0.00 0.00 +0.004 C ATOM 37 C LIG 1 0.751 3.416 0.124 0.00 0.00 +0.005 C ENDBRANCH 22 37 ENDBRANCH 1 22 TORSDOF 8