REMARK Name = BDB017526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.177 -0.063 -1.175 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.707 -1.148 -1.941 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.116 -1.337 -1.956 0.00 0.00 +0.026 A ATOM 4 C LIG 1 2.672 -2.374 -2.737 0.00 0.00 +0.012 A ATOM 5 C LIG 1 1.873 -3.242 -3.476 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.498 -3.086 -3.454 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.933 -0.479 -1.188 0.00 0.00 +0.130 A ATOM 8 C LIG 1 2.405 0.602 -0.490 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.072 -2.055 -2.704 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.033 0.804 -0.482 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.236 0.248 -1.037 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 -2.092 -0.822 0.011 0.00 0.00 +0.076 S ATOM 13 O LIG 1 -2.607 -1.915 -0.786 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -1.255 -1.118 1.157 0.00 0.00 -0.150 OA BRANCH 12 20 ATOM 15 C LIG 1 -6.718 2.648 2.084 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -5.599 1.781 1.589 0.00 0.00 -0.050 A ATOM 17 C LIG 1 -5.819 0.839 0.584 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -4.780 0.027 0.084 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -5.172 -0.979 -0.966 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -3.471 0.194 0.602 0.00 0.00 +0.115 A ATOM 21 C LIG 1 -3.236 1.154 1.624 0.00 0.00 -0.023 A ATOM 22 C LIG 1 -1.904 1.378 2.291 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -4.310 1.931 2.097 0.00 0.00 +0.008 A ENDBRANCH 12 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 -1.928 0.643 -2.299 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 -2.815 1.858 -2.108 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -3.881 2.011 -2.695 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -2.325 2.830 -1.282 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -2.962 3.581 -1.048 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -1.612 2.586 -0.607 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 7 30 ATOM 30 O LIG 1 4.295 -0.660 -1.128 0.00 0.00 -0.472 OA BRANCH 30 31 ATOM 31 C LIG 1 4.656 -1.535 -0.044 0.00 0.00 +0.311 C BRANCH 31 32 ATOM 32 C LIG 1 5.042 -0.701 1.170 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.122 0.194 1.112 0.00 0.00 +0.008 A ATOM 34 C LIG 1 6.478 0.944 2.233 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.758 0.813 3.418 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.676 -0.063 3.485 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.316 -0.816 2.367 0.00 0.00 +0.008 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 5.794 -2.482 -0.485 0.00 0.00 +0.351 C ATOM 39 O LIG 1 6.123 -2.685 -1.648 0.00 0.00 -0.246 OA BRANCH 38 40 ATOM 40 O LIG 1 6.399 -3.152 0.532 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 6.101 -2.890 1.425 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 31 38 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 10